lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(CN2CCN(/N=C/c3ccccc3)CC2)cc1
InChIKey: IYLYIQZUZPGQNN-HMMYKYKNSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 293.41, ALogP 3.15, HBA 3, HBD 0, PSA 18.84, QED 0.81
Compound (SMILES): O=C1CCC/C(=N\NC(=O)c2ccc(COc3cccc4cccnc34)cc2)C1
InChIKey: KENRBKUHVAJBDQ-NCELDCMTSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.44, ALogP 4.04, HBA 5, HBD 1, PSA 80.65, QED 0.67
Compound (SMILES): C/C(=C\C(=O)c1ccccc1)Nc1ccc(O)cc1
InChIKey: RTUAPGPGSOLTSC-VAWYXSNFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 253.3, ALogP 3.59, HBA 3, HBD 2, PSA 49.33, QED 0.5
Compound (SMILES): COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1COc1ccc(Br)cc1
InChIKey: ATGMQSJVJWROII-ZVHZXABRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 470.39, ALogP 5.36, HBA 4, HBD 2, PSA 54.88, QED 0.28
Compound (SMILES): S=C(NCc1ccco1)N/N=C/c1ccc(Cl)cc1
InChIKey: KPERVOSZAUQBFM-LZYBPNLTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 293.78, ALogP 2.93, HBA 3, HBD 2, PSA 49.56, QED 0.52
Compound (SMILES): CC(=C/c1ccco1)/C=N/NC(=O)Cc1cccn1C
InChIKey: MPVMJLIGSOLTPH-PAOXUHLXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 271.32, ALogP 2.37, HBA 4, HBD 1, PSA 59.53, QED 0.67
Compound (SMILES): CCOc1ccc(/N=C/c2c(O)oc3ccccc3c2=O)cc1
InChIKey: DQEPFAIICMPDMU-YBFXNURJSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 309.32, ALogP 3.65, HBA 5, HBD 1, PSA 72.03, QED 0.75
Compound (SMILES): C[n+]1cccc(/C=N/Nc2nc(Cl)c(C#N)c(Cl)c2Cl)c1.[Cl-]
InChIKey: CEHFZDJOWOBVLC-TWFGXWKLSA-M
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 341.61, ALogP 3.18, HBA 4, HBD 1, PSA 64.95, QED 0.4
Compound (SMILES): Cc1nc(N/N=C\c2ccc3c(c2)OCO3)sc1C
InChIKey: RYLWGGVNTOGVNM-NSIKDUERSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 72700 nM (pChEMBL 4.139999866485596)
Descriptors: MW 275.33, ALogP 2.93, HBA 6, HBD 1, PSA 55.74, QED 0.69
Compound (SMILES): COc1ccc(/C(C)=N/NC(=O)c2ccc(CSc3cccc4cccnc34)cc2)cc1OC
InChIKey: XUTJXPVCVCZSOB-RDRPBHBLSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 471.58, ALogP 5.7, HBA 6, HBD 1, PSA 72.81, QED 0.2
Compound (SMILES): C(=N/Nc1ccc2ccccc2n1)\c1ccc2c(c1)OCCO2
InChIKey: FDDSKCAAOSZTEC-XDHOZWIPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 305.34, ALogP 3.45, HBA 5, HBD 1, PSA 55.74, QED 0.59
Compound (SMILES): Cc1ccccc1/N=C/C=C1\N(C)c2ccccc2C1(C)C
InChIKey: YXFWFPCSDCGEMJ-GRDMYJHDSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.41, ALogP 5.01, HBA 2, HBD 0, PSA 15.6, QED 0.71
Compound (SMILES): O=C(N/N=C/c1cccc(NC(=O)c2ccc(Cl)cc2)c1)c1cccc(O)c1
InChIKey: JSUFNJUSECTADJ-YDZHTSKRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 393.83, ALogP 4.06, HBA 4, HBD 3, PSA 90.79, QED 0.45
Compound (SMILES): O=C(O/N=C\c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1cccc(C(F)(F)F)c1
InChIKey: NAHMMGGJBKFTTG-CFRMEGHHSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 421.38, ALogP 4.79, HBA 6, HBD 0, PSA 85.04, QED 0.3
Compound (SMILES): CC(/C=C(\O)c1cccnc1)=N\c1ccc(C)c(C)c1
InChIKey: JMJPQSVHVOKSIL-UITBBBLRSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 266.34, ALogP 4.39, HBA 3, HBD 1, PSA 45.48, QED 0.66
Compound (SMILES): C#CCn1cc(/C=N/NC(=O)c2cc3ccccc3o2)c2ccccc21
InChIKey: JZQIDSLXLXCION-LPYMAVHISA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 = 544.01 nM (pChEMBL 6.260000228881836)
Descriptors: MW 341.37, ALogP 3.78, HBA 4, HBD 1, PSA 59.53, QED 0.35
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1c(O)nc2ccccc2c1O
InChIKey: QURXCONTPLJOFG-DJKKODMXSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 9638 nM (pChEMBL 5.019999980926514)
Descriptors: MW 325.3, ALogP 2.55, HBA 5, HBD 3, PSA 94.81, QED 0.51
Compound (SMILES): O=c1c2c(-c3ccc(Cl)cc3)csc2ncn1/N=C/c1cccc([N+](=O)[O-])c1O
InChIKey: UVEQNCCOIUYCOC-GZIVZEMBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 426.84, ALogP 4.27, HBA 8, HBD 1, PSA 110.62, QED 0.3
Compound (SMILES): Cc1cc(SCC(=O)N/N=C/c2ccc(O)c(O)c2)c(C)cc1Br
InChIKey: WKTNKPAFSYJGSF-UFWORHAWSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 409.31, ALogP 3.72, HBA 5, HBD 3, PSA 81.92, QED 0.3
Compound (SMILES): C(=N\n1c2ccccc2c2ccccc21)\c1ccco1
InChIKey: BCHOMUPYRASOLK-PDGQHHTCSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 260.3, ALogP 4.27, HBA 3, HBD 0, PSA 30.43, QED 0.49
Compound (SMILES): C/C(=N\NC(=O)c1cccc(N2CCCC2=O)c1)c1ccccc1
InChIKey: KACLZGOKXCKFMB-XSFVSMFZSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 321.38, ALogP 2.97, HBA 3, HBD 1, PSA 61.77, QED 0.69
Compound (SMILES): C/C(=N\Nc1nccnc1Cl)c1ccc(F)cc1
InChIKey: XXJMCONSPXPKAA-CAOOACKPSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 264.69, ALogP 3.11, HBA 4, HBD 1, PSA 50.17, QED 0.68
Compound (SMILES): CCn1c(C)nc2cc(C(=O)N/N=C/c3ccc(N4CCOCC4)cc3)ccc21
InChIKey: KCLNYCJMIPWOSG-HZHRSRAPSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 391.48, ALogP 2.97, HBA 6, HBD 1, PSA 71.75, QED 0.54
Compound (SMILES): Nn1cnnc1N/N=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIKey: RCKZQUMRCGOJOE-CHHVJCJISA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 313.28, ALogP 1.61, HBA 9, HBD 2, PSA 137.4, QED 0.32
Compound (SMILES): C/C(CCc1ccc2c(c1)OCO2)=N\NC1=NC(=O)CC(C(=O)Nc2ccc(Cl)cc2)S1
InChIKey: DKOARVRESPVBSX-LGJNPRDNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 472.95, ALogP 3.99, HBA 7, HBD 2, PSA 101.38, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(/C=N/NC(=O)c3ccc(Cl)cc3)cc2)cc1
InChIKey: BXJUTKFWPUOXAO-ZVHZXABRSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 471.92, ALogP 3.83, HBA 6, HBD 2, PSA 113.93, QED 0.31
Compound (SMILES): N#CCC(=O)N/N=C/c1ccc(SCC(=O)Nc2ccccc2)o1
InChIKey: MWYPTOMETZSWTA-VCHYOVAHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 342.38, ALogP 2.37, HBA 6, HBD 2, PSA 107.49, QED 0.46
Compound (SMILES): O=C(CN1CCCC1)N/N=C/c1ccc(-c2cccc(Cl)c2)o1
InChIKey: DTCXHUIELAHBNI-YBFXNURJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 331.8, ALogP 3.15, HBA 4, HBD 1, PSA 57.84, QED 0.68
Compound (SMILES): N#C/C(=C(/O)COC(=O)CCC1CCCCC1)c1nc2ccccc2[nH]1
InChIKey: HRNBLGJEIXSCKV-SDXDJHTJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.42, ALogP 4.26, HBA 5, HBD 2, PSA 99, QED 0.46
Compound (SMILES): Cc1ccc(NC(=S)N/N=C/c2c(C)nn(-c3ccccc3)c2N2CCCC2)cc1
InChIKey: UOZCTSROCDXSMF-LFVJCYFKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 418.57, ALogP 4.41, HBA 5, HBD 2, PSA 57.48, QED 0.37
Compound (SMILES): O=C(O)c1cc(N/N=C2/CC(c3ccccc3)Oc3ccccc32)ccc1Cl
InChIKey: YUEYQNVPRUJWIL-PLRJNAJWSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.84, ALogP 5.38, HBA 4, HBD 2, PSA 70.92, QED 0.58
Compound (SMILES): CN(C)c1ccc(/C=N/OC(=O)Nc2ccccc2)cc1
InChIKey: GFWQVGZOCSTMLG-SFQUDFHCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 283.33, ALogP 3.34, HBA 4, HBD 1, PSA 53.93, QED 0.53
Compound (SMILES): Cc1nn(C)cc1/C=N\NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccccc1
InChIKey: XATNJMFESTVZDB-MXAYSNPKSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical activators of placental alkaline phosphatase. (Class of assay: confirmatory) [Related pubchem assays: 518 ]
Measurement: EC50 = 72100 nM (pChEMBL 4.139999866485596)
Descriptors: MW 399.5, ALogP 4.11, HBA 5, HBD 1, PSA 64.21, QED 0.41
Compound (SMILES): CC(C)O.COc1cc(/C=N/NC(=O)c2ccc(O)cc2)ccc1Oc1ccc([N+](=O)[O-])cn1
InChIKey: ASWOJJNCTDGAKT-RCIYGFKVSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 408.37, ALogP 3.26, HBA 8, HBD 2, PSA 136.18, QED 0.35
Compound (SMILES): COc1cc(/C=c2\sc3nc(=O)c(-c4ccccc4)nn3c2=O)ccc1OCCC(C)C
InChIKey: LLGXDNBBUQAQNN-ZHZULCJRSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 449.53, ALogP 3.16, HBA 8, HBD 0, PSA 82.79, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc2c(c1)OC(C(=O)N/N=C\c1ccc[nH]1)CO2
InChIKey: CISVJPXUQJEUAP-JMIUGGIZSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 327.38, ALogP 2.6, HBA 4, HBD 2, PSA 75.71, QED 0.67
Compound (SMILES): CCOC(=O)c1ccc(N/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)cc1
InChIKey: AKZKTVITRNFOHY-GIJQJNRQSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.21, ALogP 3.69, HBA 7, HBD 2, PSA 114.06, QED 0.33
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C=N/NC(=O)c3ccncc3)c2C)cc1C
InChIKey: OFEXLVCYKNEKNC-YDZHTSKRSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.43, ALogP 3.87, HBA 4, HBD 1, PSA 59.28, QED 0.58
Compound (SMILES): Oc1oc(-c2cccc3ccccc23)nc1/C=N/c1nccs1
InChIKey: UCBHOCLIUFCGGG-VXLYETTFSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.36, ALogP 4.41, HBA 6, HBD 1, PSA 71.51, QED 0.57
Compound (SMILES): CC/N=C(\N/N=C/c1ccc([N+](=O)[O-])cc1)SC.I
InChIKey: XWHYRSIAINLKSU-FNXZNAJJSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 266.33, ALogP 2.26, HBA 5, HBD 1, PSA 79.89, QED 0.39
Compound (SMILES): C/C(CCc1oc2ccccc2c1-c1ccc(C)o1)=N/O
InChIKey: GJFMVXPJVLELAJ-WQRHYEAKSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 283.33, ALogP 4.78, HBA 4, HBD 1, PSA 58.87, QED 0.43
Compound (SMILES): CCOC(=O)c1c(NC=C2C(=O)CC(C)(C)CC2=O)sc(C)c1C
InChIKey: WNQWXZJXZOJMJX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 349.45, ALogP 3.8, HBA 6, HBD 1, PSA 72.47, QED 0.51
Compound (SMILES): COc1ccc(C/N=C/c2c(C(F)(F)F)n[nH]c2O)cc1
InChIKey: LKIYSCSSESZZNR-REZTVBANSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 299.25, ALogP 2.76, HBA 4, HBD 2, PSA 70.5, QED 0.85
Compound (SMILES): COc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1O
InChIKey: KFYHGOXSYOZEJQ-DEDYPNTBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 383.46, ALogP 2.23, HBA 9, HBD 2, PSA 99, QED 0.58
Compound (SMILES): Sc1nnc(-c2ccncc2)n1/N=C/C=C/c1ccccc1
InChIKey: XPCVKPLZXWOVOT-UOMISXDJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 307.38, ALogP 3.18, HBA 6, HBD 1, PSA 55.96, QED 0.59
Compound (SMILES): COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)ccc1O
InChIKey: SQXJTVVJDOFFPJ-FBCYGCLPSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 14017.5 nM (pChEMBL 4.849999904632568)
Descriptors: MW 311.26, ALogP 3.26, HBA 5, HBD 2, PSA 66.74, QED 0.67
Compound (SMILES): COC(=O)N/N=C/c1cn(Cc2ccccc2Cl)c2ccccc12
InChIKey: NJFAFTCVYWXCCK-KEBDBYFISA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.8, ALogP 4.03, HBA 4, HBD 1, PSA 55.62, QED 0.58
Compound (SMILES): CC(C)=C(NC(=O)c1ccccc1)C(=O)N/N=C(\C)c1ccccc1O
InChIKey: MYURVYVETRAIKV-HYARGMPZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 351.41, ALogP 2.96, HBA 4, HBD 3, PSA 90.79, QED 0.44
Compound (SMILES): CCn1c(SCC(=O)N/N=C/c2c[nH]c3ccccc23)nnc1-c1ccc(C(C)(C)C)cc1
InChIKey: HHVBIKOCERVAED-JFLMPSFJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 460.61, ALogP 4.99, HBA 6, HBD 2, PSA 87.96, QED 0.23
Compound (SMILES): NC(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1cccs1
InChIKey: NSNPXGFMHLLSPO-RQZCQDPDSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.37, ALogP 2.6, HBA 5, HBD 2, PSA 85.3, QED 0.57
Compound (SMILES): CC1(C)OC(C)(C)C(/C=N/c2ccc(O)cc2)=C1O
InChIKey: MGIXPPINCIBFLE-CXUHLZMHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 261.32, ALogP 3.49, HBA 4, HBD 2, PSA 62.05, QED 0.8
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=C/C=N/N1CCCCC1
InChIKey: NPMNOWPIZKMJTQ-UYLQCNQNSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 259.31, ALogP 3.08, HBA 4, HBD 0, PSA 58.74, QED 0.47
Compound (SMILES): C=CCN1C(=O)/C(=N\Nc2c(C)n(C)n(-c3ccccc3)c2=O)C(=O)NC1=S
InChIKey: JUUUFCZJAUFPRI-STZFKDTASA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 398.45, ALogP 0.68, HBA 8, HBD 2, PSA 100.73, QED 0.44
Compound (SMILES): O=C(N/N=C/c1ccco1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1
InChIKey: SIUQDBWPAIQLNN-JWZHWXDPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 404.38, ALogP 3.11, HBA 6, HBD 2, PSA 126.84, QED 0.27
Compound (SMILES): COc1ccc(CNC(=O)C/C(C)=N/NC(=O)COc2cccc(C)c2)cc1
InChIKey: IZQQALWSINEACZ-XQNSMLJCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 383.45, ALogP 2.58, HBA 5, HBD 2, PSA 89.02, QED 0.51
Compound (SMILES): Cc1ccc(/C=N/Nc2nc(C(C)(C)C)cs2)o1.Cl
InChIKey: IXLBHOZUWAOZOA-FJUODKGNSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 263.37, ALogP 3.79, HBA 5, HBD 1, PSA 50.42, QED 0.68
Compound (SMILES): CC(/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccccc1
InChIKey: JZPRNODNPCZPRF-MHWRWJLKSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 270.29, ALogP 3.48, HBA 4, HBD 1, PSA 75.73, QED 0.52
Compound (SMILES): C/C(=N/NC(=O)c1cccc(C)c1)c1c(O)cc(C)oc1=O
InChIKey: PLNHTCOKIGJEIU-BOPFTXTBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 300.31, ALogP 2.12, HBA 5, HBD 2, PSA 91.9, QED 0.67
Compound (SMILES): CC1CCCC(C)N1/N=C/c1c[nH]c2ccc(Br)cc12
InChIKey: HIIYQZLCLRSUGB-VXLYETTFSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.26, ALogP 4.53, HBA 2, HBD 1, PSA 31.39, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/c2cccc(C)c2C)cc1
InChIKey: CUSIJWHQIULJFW-HZHRSRAPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 378.5, ALogP 5.16, HBA 3, HBD 1, PSA 58.53, QED 0.62
Compound (SMILES): Nc1nc2ccccc2n1/N=C/c1ccc2c(c1)OCO2
InChIKey: LSUDLYVQHRSJJB-CAOOACKPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 280.29, ALogP 2.23, HBA 6, HBD 1, PSA 74.66, QED 0.73
Compound (SMILES): Oc1c(Cl)cccc1/C=N/c1cc(C(F)(F)F)ccc1N1CCCC1
InChIKey: VTMMMXJPBSEINH-FOKLQQMPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.79, ALogP 5.42, HBA 3, HBD 1, PSA 35.83, QED 0.73
Compound (SMILES): CC(=O)NC/C(C)=N\Nc1ccc([N+](=O)[O-])cc1
InChIKey: PGJJVLOPVGKUTC-JYRVWZFOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 250.26, ALogP 1.52, HBA 5, HBD 2, PSA 96.63, QED 0.47
Compound (SMILES): CC1(C)SC(=S)N(/N=C/c2ccc(O)cc2)C1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: FOJCZXNHBXQOAU-RGVLZGJSSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 461.53, ALogP 4, HBA 8, HBD 3, PSA 131.54, QED 0.2
Compound (SMILES): COC(=O)c1ccc(-c2ccc(/C=N/NC(=O)Cc3nnc(N)s3)o2)cc1
InChIKey: VMTUHLKPOPNEPO-DJKKODMXSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 385.41, ALogP 1.86, HBA 9, HBD 2, PSA 132.7, QED 0.38
Compound (SMILES): CSc1ccc(/C=N/n2c(S)nnc2Cc2ccc(Br)cc2)cc1
InChIKey: URFUQJAEOWIRHF-YBFXNURJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 419.37, ALogP 4.52, HBA 6, HBD 1, PSA 43.07, QED 0.38
Compound (SMILES): CC/C(C)=N/Nc1nc(-c2cc3cccc(OC)c3oc2=O)cs1
InChIKey: KFEBLGYEVFCJCX-VXLYETTFSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 343.41, ALogP 4.12, HBA 7, HBD 1, PSA 76.72, QED 0.43
Compound (SMILES): COc1cc(/C=N/N=C/c2cc(OC)c(O)c(OC)c2)cc(OC)c1O
InChIKey: YARKTHNUMGKMGS-LQGKIZFRSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.37, ALogP 2.59, HBA 8, HBD 2, PSA 102.1, QED 0.58
Compound (SMILES): C/C(CC(=O)Nc1ccc(C)c(Cl)c1)=N\NC(=O)c1ccncc1
InChIKey: JSGCCUMAASJNJG-CIAFOILYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.8, ALogP 3.18, HBA 4, HBD 2, PSA 83.45, QED 0.65
Compound (SMILES): O=C(CC1S/C(=N\c2ccccc2)N(CCCO)C1=O)Nc1ccc(Cl)cc1
InChIKey: BBXUUVYZDRJNCT-ATJXCDBQSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 417.92, ALogP 3.68, HBA 5, HBD 2, PSA 82, QED 0.72
Compound (SMILES): COCCn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cc(S(N)(=O)=O)ccc21
InChIKey: BBSVTTSBLYVLGE-CYVLTUHYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 466.39, ALogP 3.11, HBA 7, HBD 1, PSA 103.75, QED 0.62
Compound (SMILES): COc1ccc(CNC(=S)N/N=C/c2ccc(OC)c(OC)c2)cc1
InChIKey: OAUDQWDQOBHREU-UDWIEESQSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.45, ALogP 2.71, HBA 5, HBD 2, PSA 64.11, QED 0.45
Compound (SMILES): O=C1Nc2ccccc2/C1=N\N=C\C1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1
InChIKey: ZNYUHXNXWLSFHR-HRDZTEILSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.49, ALogP 3.88, HBA 5, HBD 1, PSA 66.29, QED 0.61
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)CCC(=O)NCc2ccccc2)c(O)c1
InChIKey: SCYGJRMMVPVNGP-LFVJCYFKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 396.49, ALogP 2.79, HBA 5, HBD 3, PSA 94.03, QED 0.43
Compound (SMILES): COc1ccc(CNC(=S)N/N=C(/C)c2ccccc2)cc1
InChIKey: AVUYQFVOFWNSSH-UYRXBGFRSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 313.43, ALogP 3.08, HBA 3, HBD 2, PSA 45.65, QED 0.51
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)C/C(C)=N/NC(=O)c3ccccc3N)ccc21
InChIKey: NGIQVMZXIJRIHW-LQKURTRISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 427.51, ALogP 4.53, HBA 5, HBD 3, PSA 101.51, QED 0.24
Compound (SMILES): CC(=Nc1ccc(F)cc1)N(C)CCNS(=O)(=O)c1ccc(Cl)cc1.I
InChIKey: QLHVGYJRGBEYKZ-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 5863 nM (pChEMBL 5.230000019073486)
Descriptors: MW 383.88, ALogP 3.44, HBA 3, HBD 1, PSA 61.77, QED 0.61
Compound (SMILES): Cc1ccc(C)c(-n2c(C)cc(/C=N/NC(=O)c3c(C)nc4cc(C)ccn34)c2C)c1
InChIKey: IVTFNRSJASUSLS-VULFUBBASA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 413.53, ALogP 4.74, HBA 5, HBD 1, PSA 63.69, QED 0.39
Compound (SMILES): Cc1csc(N/N=C/c2ccc(O)c([N+](=O)[O-])c2)n1
InChIKey: VZFBGCIVJNIEEI-LFYBBSHMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 278.29, ALogP 2.51, HBA 7, HBD 2, PSA 100.65, QED 0.51
Compound (SMILES): COc1ccc(OCCNc2c([N+](=O)[O-])c(=O)oc3ccccc23)cc1
InChIKey: YXAWWCFMHKYPLL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.33, ALogP 3.2, HBA 7, HBD 1, PSA 103.84, QED 0.3
Compound (SMILES): COC(=O)c1sccc1-c1ccc(C2C3=C(CCCC3=O)N=C(C)/C2=C(\O)OC)o1
InChIKey: DTXCLNOBBMSOBF-FXBPSFAMSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 427.48, ALogP 4.78, HBA 8, HBD 1, PSA 98.33, QED 0.56
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2cccs2)c1
InChIKey: SEPQKFALACHOMG-NTEUORMPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 260.32, ALogP 2.52, HBA 4, HBD 1, PSA 50.69, QED 0.68
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccc(NC(C)=O)c2)c(OC)c1
InChIKey: REZZDCUCUUXDRH-YBFXNURJSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 341.37, ALogP 2.43, HBA 5, HBD 2, PSA 89.02, QED 0.62
Compound (SMILES): Cn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)sc2ccccc21
InChIKey: NKJHDCOASSDOPW-NXVVXOECSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 313.34, ALogP 2.89, HBA 5, HBD 0, PSA 77.5, QED 0.54
Compound (SMILES): O=C(/C(=N\Nc1ccc(Br)cc1)Sc1nnnn1-c1ccccc1)c1ccccc1
InChIKey: GLYVIJNSKCFJRJ-HIXSDJFHSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 479.36, ALogP 4.83, HBA 8, HBD 1, PSA 85.06, QED 0.14
Compound (SMILES): O=S1(=O)CC/C(=N\Nc2ccccc2)c2ccsc21
InChIKey: MSTPGDLNSPCRMX-NTCAYCPXSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 292.38, ALogP 2.74, HBA 5, HBD 1, PSA 58.53, QED 0.87
Compound (SMILES): CN(CCO)c1ccc(/C=N/Nc2nncc3ccccc23)cc1
InChIKey: DPJKZIBPOLGENY-XDHOZWIPSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 321.38, ALogP 2.5, HBA 6, HBD 2, PSA 73.64, QED 0.54
Compound (SMILES): CCSc1nc(O)c2c(n1)N=C(C)/C(=C(/O)OC)C2c1cccs1
InChIKey: PEJUFXBTQZXJLD-XNTDXEJSSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.46, ALogP 4.01, HBA 8, HBD 2, PSA 87.83, QED 0.48
Compound (SMILES): O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)N/N=C/c1ccc2c(c1)OCO2
InChIKey: CLLWQBSWCRUPNV-ZVHZXABRSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 451.5, ALogP 2.76, HBA 6, HBD 1, PSA 97.3, QED 0.42
Compound (SMILES): Cc1nc2ccccc2c(=O)n1/N=C/c1c(O)ccc2ccccc12
InChIKey: JGLXBMHDKKBLJV-CIAFOILYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.36, ALogP 3.45, HBA 5, HBD 1, PSA 67.48, QED 0.57
Compound (SMILES): COc1ccc(/C=C2/SC(N/N=C3\CC4CCC3(C)C4(C)C)=NC2=O)cc1
InChIKey: HFZAWWOBQBBLGO-XGJDHLGVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: PUBCHEM_BIOASSAY: Confirmation Dose Response screen for compounds that protect hERG from block by proarrhythmic agents. (Class of assay: confirmatory) [Related pubchem assays: 1511 (Primary HTS assay for 305616 compounds.)]
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 383.52, ALogP 4.46, HBA 5, HBD 1, PSA 63.05, QED 0.62
Compound (SMILES): Cc1nn(-c2ccccc2)c(O)c1/C=N/N(c1ccccc1)c1ccccc1
InChIKey: RHFHSQRSWSRDMA-JJIBRWJFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 368.44, ALogP 5.06, HBA 5, HBD 1, PSA 53.65, QED 0.4
Compound (SMILES): C/C(=N\NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc(O)cc1O
InChIKey: UECRJTCFUANBFX-UDWIEESQSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 431.5, ALogP 3.11, HBA 7, HBD 4, PSA 128.09, QED 0.35
Compound (SMILES): Sc1nnc(-c2ccccc2)n1/N=C/c1cccc(Br)c1
InChIKey: GESPWZBVNAYMDX-LICLKQGHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 359.25, ALogP 3.88, HBA 5, HBD 1, PSA 43.07, QED 0.57
Compound (SMILES): C/C(=N\N=C\c1ccc(N(C)C)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: HLHIBXWHSASSEB-KLCVKJMQSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 310.36, ALogP 3.5, HBA 5, HBD 0, PSA 71.1, QED 0.48