lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1n[nH]c2c1C1(CCOC1C)C(C#N)=C(N)O2
InChIKey: CIUPEIIWGDUNAE-UHFFFAOYSA-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 260.3, ALogP 1.1, HBA 5, HBD 2, PSA 96.95, QED 0.79
Compound (SMILES): Cc1cc(NCCN2CCOCC2)n2ncc(-c3ccccc3)c2n1
InChIKey: WKIAIBBQABNQLL-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 337.43, ALogP 2.45, HBA 6, HBD 1, PSA 54.69, QED 0.77
Compound (SMILES): O=C(COc1ccc([N+](=O)[O-])cc1)NN=C1CCCC1
InChIKey: PLAZHQZRBOCCCP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 277.28, ALogP 2.02, HBA 5, HBD 1, PSA 93.83, QED 0.66
Compound (SMILES): CC(C)CCNC(=O)C12CN(Cc3ccccc3)CC1C(c1cccc([N+](=O)[O-])c1)=NO2
InChIKey: FWFLWDPOEUMHFK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 436.51, ALogP 3.36, HBA 6, HBD 1, PSA 97.07, QED 0.51
Compound (SMILES): O=C(NCCSCc1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: OENCYEOGFDVUMT-UHFFFAOYSA-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 455, ALogP 3.02, HBA 5, HBD 1, PSA 75.71, QED 0.62
Compound (SMILES): CCOc1ccc(C(=O)CC(=O)C(=O)NCCc2ccc(OC)c(OC)c2)cc1
InChIKey: LKTXDWAINLJFEV-UHFFFAOYSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 399.44, ALogP 2.6, HBA 6, HBD 1, PSA 90.93, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc(COc3ccccc3)o2)cc1
InChIKey: BYOPLEIAUFHRBT-UHFFFAOYSA-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 340.4, ALogP 3.93, HBA 6, HBD 0, PSA 65.22, QED 0.48
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2cccc(-c3cn4ccsc4n3)c2)c1
InChIKey: LSBPKJJEEFOFNZ-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 369.47, ALogP 4.17, HBA 5, HBD 1, PSA 63.47, QED 0.59
Compound (SMILES): CCN=C(S)NNC(=O)CCn1cc(C)cn1
InChIKey: DDSBMKFVHVAJIR-UHFFFAOYSA-N
Target: CAAX prenyl protease 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P47154
Assay: PUBCHEM_BIOASSAY: Ste24 Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-03_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 32450 nM (pChEMBL 4.489999771118164)
Descriptors: MW 255.35, ALogP 0.51, HBA 4, HBD 3, PSA 71.31, QED 0.32
Compound (SMILES): Cc1cc(-c2ccccc2)c2nncn2n1
InChIKey: RSHWUNBLFADYEU-UHFFFAOYSA-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 210.24, ALogP 2.1, HBA 4, HBD 0, PSA 43.08, QED 0.62
Compound (SMILES): O=C(NCCc1ccccc1)C1CCN(S(=O)(=O)c2cccnc2)CC1
InChIKey: OFOXQAJXSPCQSP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.48, ALogP 1.84, HBA 4, HBD 1, PSA 79.37, QED 0.84
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(=O)N(C(COCc2ccccc2)Cc2ccccc2)CC1
InChIKey: QUYLMPOMMODEAN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 511.45, ALogP 5.5, HBA 3, HBD 0, PSA 49.85, QED 0.4
Compound (SMILES): COc1ccccc1NC(=O)CSc1ccc2nnc(-c3ccccn3)n2n1
InChIKey: ZNAOJBGUIAYERJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 392.44, ALogP 2.93, HBA 8, HBD 1, PSA 94.3, QED 0.5
Compound (SMILES): O=C(Nc1cccc(Cl)c1)N(Cc1nc(O)c2ccccc2n1)Cc1cccs1
InChIKey: GTUGKUPCBJFFQT-UHFFFAOYSA-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 424.91, ALogP 5.28, HBA 5, HBD 2, PSA 78.35, QED 0.46
Compound (SMILES): CCOc1ccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nnc2-c2ccccc2)cc1
InChIKey: AYPCGMDNYPHKGH-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 432.51, ALogP 5.53, HBA 7, HBD 0, PSA 83.08, QED 0.21
Compound (SMILES): O=C(Cn1cnc2ccccc2c1=O)OCC(=O)c1ccc2c(c1)OCCO2
InChIKey: FIXCPINNFRNMLL-UHFFFAOYSA-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. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 380.36, ALogP 1.59, HBA 8, HBD 0, PSA 96.72, QED 0.49
Compound (SMILES): CC(C(=O)NCc1ccc2c(c1)OCO2)N1c2cccc3cccc(c23)S1(=O)=O
InChIKey: VKLHDPLLVWGAIP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.45, ALogP 2.78, HBA 5, HBD 1, PSA 84.94, QED 0.72
Compound (SMILES): CCC(C)C(=O)Nc1nc(C)c(-c2csc(Nc3cc(OC)ccc3OC)n2)s1
InChIKey: NVYDCHTVFYTJGZ-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 432.57, ALogP 5.32, HBA 8, HBD 2, PSA 85.37, QED 0.5
Compound (SMILES): Clc1ccc(CONC=Nc2ncnc3sccc23)c(Cl)c1
InChIKey: ASMHUUPOUYGCHQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.23, ALogP 4.38, HBA 5, HBD 1, PSA 59.4, QED 0.32
Compound (SMILES): O=C(NCCCO)/C(=C\c1ccco1)NC(=O)c1ccc(Br)o1
InChIKey: MIMJITNLPUQSAZ-PKNBQFBNSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 383.2, ALogP 1.9, HBA 5, HBD 3, PSA 104.71, QED 0.5
Compound (SMILES): CCSc1ccc(-c2ccc(C)cc2)nn1
InChIKey: RCADKVTVAAPSMP-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 230.34, ALogP 3.56, HBA 3, HBD 0, PSA 25.78, QED 0.75
Compound (SMILES): CCOC(=O)CCNC(=O)Nc1ccc2nc(C)n(Cc3cccc(Cl)c3)c(=O)c2c1
InChIKey: CPGATVWQOJIYAZ-UHFFFAOYSA-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 442.9, ALogP 3.48, HBA 6, HBD 2, PSA 102.32, QED 0.55
Compound (SMILES): CC(C)CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1
InChIKey: QOCCDOAXHYCVER-UHFFFAOYSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 363.46, ALogP 4.52, HBA 6, HBD 0, PSA 73.31, QED 0.6
Compound (SMILES): c1ccc2c(c1)CCN(c1[nH]cnc3ncnc1-3)C2
InChIKey: CFTAJCANLTYSFI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 251.29, ALogP 1.87, HBA 4, HBD 1, PSA 57.7, QED 0.72
Compound (SMILES): COc1cc(C(=O)NCCCNc2nc3cc(C)c(C)cc3cc2C#N)cc(OC)c1OC
InChIKey: TUMPWBGNPCALAQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 448.52, ALogP 3.98, HBA 7, HBD 2, PSA 105.5, QED 0.48
Compound (SMILES): Cc1nn(-c2ccccn2)c2c1C(c1ccccn1)C1=C(O)CCCC1=N2
InChIKey: MHOZLYYPYOIGNA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.42, ALogP 4.18, HBA 6, HBD 1, PSA 76.19, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)c2nc3nccc(C)n3n2)cn1
InChIKey: QYJHYXLNEVHFPZ-UHFFFAOYSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 284.28, ALogP 1.09, HBA 7, HBD 1, PSA 94.3, QED 0.77
Compound (SMILES): Cc1c(OCc2ccccc2)c(=O)ccn1-c1ncc(C(F)(F)F)cc1Cl
InChIKey: XZZREVCTZMVRSC-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 394.78, ALogP 4.79, HBA 4, HBD 0, PSA 44.12, QED 0.64
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1cccc(C(F)(F)F)c1
InChIKey: WCLHLADCSXMARO-UHFFFAOYSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 445.44, ALogP 2.79, HBA 4, HBD 1, PSA 69.72, QED 0.72
Compound (SMILES): CCN(CC)c1ccc(/C=C(\C#N)c2ccccn2)cc1
InChIKey: CSOPNPSCICYWKO-DTQAZKPQSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 277.37, ALogP 3.99, HBA 3, HBD 0, PSA 39.92, QED 0.78
Compound (SMILES): COc1ccc(C(=O)COC(=O)C(CCCCN2C(=O)C3C4C=CC(C4)C3C2=O)N2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIKey: LQGWKUTVXTZSLQ-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 586.64, ALogP 2.57, HBA 8, HBD 0, PSA 127.36, QED 0.13
Compound (SMILES): Cc1ccc2nc(-c3ccccc3)c(CN3CCN(c4ccccc4F)CC3)n2c1
InChIKey: LJYNXMMMAARRQC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.5, ALogP 4.77, HBA 4, HBD 0, PSA 23.78, QED 0.49
Compound (SMILES): Cc1ccc(Cn2c(=O)c3c(nc4n3CCCN4Cc3ccccc3)n(C)c2=O)cc1
InChIKey: OFNLDRMTCXERLA-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.5, ALogP 2.66, HBA 7, HBD 0, PSA 65.06, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cnccn1
InChIKey: CVWKUNUDZXXURA-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 278.66, ALogP 2.29, HBA 5, HBD 1, PSA 98.02, QED 0.69
Compound (SMILES): CCN1C(=O)C(O)(CC(=O)/C=C/C=C/c2ccccc2)c2ccccc21
InChIKey: GMZFERDQFWXEAH-PWHKKFIBSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 347.41, ALogP 3.47, HBA 3, HBD 1, PSA 57.61, QED 0.64
Compound (SMILES): O=C(c1ccco1)N1CCN(c2nc(C3CC3)nc3sc4c(c23)CCCC4)CC1
InChIKey: DHEVDMHYABXIBV-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 408.53, ALogP 4, HBA 6, HBD 0, PSA 62.47, QED 0.66
Compound (SMILES): NC(=O)NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2ccc(Cl)cc2)c1
InChIKey: CMENWKXMZNOIRL-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 536.39, ALogP 3.74, HBA 6, HBD 2, PSA 135.87, QED 0.42
Compound (SMILES): C=CCNC(S)=NNC(=O)c1cc(O)ccc1O
InChIKey: XOQRREFZXJWNDO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 267.31, ALogP 0.8, HBA 4, HBD 5, PSA 93.95, QED 0.14
Compound (SMILES): CCOc1ccc(C(C)N=C(S)NCc2ccc(F)cc2)cc1
InChIKey: BGTNQCWYXQNPGV-UHFFFAOYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 332.44, ALogP 4.36, HBA 2, HBD 2, PSA 33.62, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCc1nnc(SCc2ccc(F)cc2)o1
InChIKey: YSTBXDOAPNOQDL-UHFFFAOYSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 395.5, ALogP 4.74, HBA 6, HBD 1, PSA 77.25, QED 0.49
Compound (SMILES): CCOc1ccc2nc(NN=C3C(=O)NC(=S)NC3=O)sc2c1
InChIKey: WCXNWVCBDHKRMD-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 349.4, ALogP 0.99, HBA 8, HBD 3, PSA 104.71, QED 0.56
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c1
InChIKey: PAKPPURFMNDWCG-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 419.48, ALogP 3.57, HBA 5, HBD 1, PSA 75.02, QED 0.66
Compound (SMILES): CCOC(=O)c1cc2c(C)n(-c3ccc(C)cc3)c(C)c2ccc1=O
InChIKey: ZWXHZDQAMSQSBG-UHFFFAOYSA-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 335.4, ALogP 4.09, HBA 4, HBD 0, PSA 48.3, QED 0.68
Compound (SMILES): CN1CCN(C(=O)c2cc(COc3c(F)cccc3F)on2)CC1c1ccccc1
InChIKey: QMGOQBMPMWYBNH-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 413.42, ALogP 3.66, HBA 5, HBD 0, PSA 58.81, QED 0.64
Compound (SMILES): O=C(CSc1nc(O)c(Cc2ccccc2)c(O)n1)Nc1nc2c(s1)CCCC2
InChIKey: CPKIPOZPHWXUSG-UHFFFAOYSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 428.54, ALogP 3.54, HBA 8, HBD 3, PSA 108.23, QED 0.41
Compound (SMILES): Cc1ccc(Sc2nnc(Cc3ccccc3)c3ccccc23)cc1
InChIKey: UOTZJZYNWWBLMX-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.47, ALogP 5.68, HBA 3, HBD 0, PSA 25.78, QED 0.48
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)Cc2ccc(Cl)cc2)c1
InChIKey: RWAOFZFGANPVMO-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  32306 nM (pChEMBL 4.491000175476074)
Descriptors: MW 352.84, ALogP 2.77, HBA 3, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): COc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccc(F)cc3)c(=O)n2C)c(OC)c1
InChIKey: XGJXSNJVOZESAT-UHFFFAOYSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 465.49, ALogP 2.64, HBA 9, HBD 0, PSA 83.52, QED 0.45
Compound (SMILES): CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2Nc2ccc(Cl)cn2)CC1
InChIKey: HXKLWJKPJVSLMM-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 414.89, ALogP 3.92, HBA 5, HBD 1, PSA 74.77, QED 0.82
Compound (SMILES): CCC(C)(C)NC(=O)C(c1ccco1)N(C(=O)c1csnn1)c1cccc(F)c1
InChIKey: SMCZJWLMBHPZQO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 416.48, ALogP 3.96, HBA 6, HBD 1, PSA 88.33, QED 0.63
Compound (SMILES): Cc1ccc(N2CC(C(=O)N3CCCc4ccccc43)CC2=O)cc1
InChIKey: RAMDWLMUNVIYBT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 334.42, ALogP 3.33, HBA 2, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): N#Cc1nc(-c2ccco2)oc1NCCN1CCOCC1
InChIKey: IKLUKHIRKUOBDV-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 288.31, ALogP 1.55, HBA 7, HBD 1, PSA 87.46, QED 0.89
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnnn1C
InChIKey: XMJWWBVCYHRYOI-UHFFFAOYSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 403.49, ALogP 2.85, HBA 9, HBD 1, PSA 99, QED 0.48
Compound (SMILES): CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2C2c3ccccc3C=CN21
InChIKey: HSCWGSTVJAMWGR-KORDQABASA-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 458.51, ALogP 3.59, HBA 6, HBD 0, PSA 76.15, QED 0.64
Compound (SMILES): CCOc1ccc(CNc2cccc(SC)c2)cc1.O=C(O)C(=O)O
InChIKey: IQBHUQCYJARUPN-UHFFFAOYSA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.4, ALogP 4.42, HBA 3, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): CCOC(=O)c1c(C(C)(C)C)oc2ccc(O)cc12
InChIKey: BRCITODEJQWUIL-UHFFFAOYSA-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 262.31, ALogP 3.61, HBA 4, HBD 1, PSA 59.67, QED 0.84
Compound (SMILES): O=S(=O)(NCCO)c1cccc2cccnc12
InChIKey: DQTXAXKQLOODEX-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 252.29, ALogP 0.51, HBA 4, HBD 2, PSA 79.29, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)c(C)c1
InChIKey: ALSNUFVXIIUVLR-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 465.37, ALogP 4.02, HBA 7, HBD 3, PSA 114.93, QED 0.39
Compound (SMILES): Cn1c(Sc2ccc(Cl)cc2)c(C=O)c2ccccc21
InChIKey: YWJPKXRAUPCQFC-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 301.8, ALogP 4.8, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): CCCN1CCC(Oc2cccc(C(=O)NCCc3ccccc3)c2)CC1
InChIKey: CVXMWXJWRGXCIS-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  4223.95 nM (pChEMBL 5.374000072479248)
Descriptors: MW 366.51, ALogP 3.91, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): CN(C)C(CNc1nnnn1-c1ccccc1)c1ccco1
InChIKey: NXRNGBJDDMKWIJ-UHFFFAOYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 298.35, ALogP 1.97, HBA 7, HBD 1, PSA 72.01, QED 0.75
Compound (SMILES): CCOC(=O)c1oc2ccccc2c1NC(=O)c1cccc(OC)c1
InChIKey: XEFIJHMTCVALFO-UHFFFAOYSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 339.35, ALogP 3.87, HBA 5, HBD 1, PSA 77.77, QED 0.71
Compound (SMILES): CC(=O)OCC(=O)Nc1ccc(Br)c(C)c1
InChIKey: DMZUYWAQXIRYBU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 286.13, ALogP 2.26, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): COCCNC(C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1
InChIKey: RKOPYSMRUDYBLK-UHFFFAOYSA-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 408.25, ALogP 3.27, HBA 5, HBD 2, PSA 93.5, QED 0.4
Compound (SMILES): Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)C2c2ccc(Cl)cc2)s1
InChIKey: FUUNXSBOVYFMIU-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki > 66700 nM (pChEMBL 4.176000118255615)
Descriptors: MW 456.96, ALogP 4.28, HBA 7, HBD 1, PSA 88.32, QED 0.54
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: WXZMFIYNSDDYIV-UHFFFAOYSA-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. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 445.54, ALogP 2.48, HBA 6, HBD 1, PSA 88.18, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)NCC3CCCO3)CC2)cc1
InChIKey: BNPZKLKDLPCIAM-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 372.51, ALogP 3.13, HBA 3, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): Cn1cccc1C1C(C#N)=C(N)OC2=C1C(=O)CCC2
InChIKey: KYMHREUGJANVIW-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 269.3, ALogP 1.84, HBA 5, HBD 1, PSA 81.04, QED 0.84
Compound (SMILES): Cc1cc([N+](=O)[O-])cnc1NC(C)c1ccccc1
InChIKey: QTEKZVQDUYPYJM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.29, ALogP 3.47, HBA 4, HBD 1, PSA 68.06, QED 0.67
Compound (SMILES): CCOC(=O)CSc1cc(-c2ccccc2)nc2ncnn12
InChIKey: JPUKSWHUIXAOAF-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 314.37, ALogP 2.45, HBA 7, HBD 0, PSA 69.38, QED 0.41
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(COC)o2)cc1
InChIKey: OGBCUZOUDNWODD-UHFFFAOYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 368.42, ALogP 1.5, HBA 7, HBD 1, PSA 114.63, QED 0.75
Compound (SMILES): O=S(=O)(Nc1ccccc1Cl)c1cccc2nsnc12
InChIKey: GGDWHZXSMXJIIA-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 = 11226 nM (pChEMBL 4.949999809265137)
Descriptors: MW 325.8, ALogP 3.15, HBA 5, HBD 1, PSA 71.95, QED 0.8
Compound (SMILES): COc1ccc(C(=O)NCCNc2ccccc2[N+](=O)[O-])cc1
InChIKey: YTYYWLRBASYDHG-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.33, ALogP 2.45, HBA 5, HBD 2, PSA 93.5, QED 0.46
Compound (SMILES): Cc1ccc(-n2nnnc2SCC(=O)Nc2cccnc2Cl)cc1
InChIKey: IUGPQZNHGVZMOJ-UHFFFAOYSA-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 360.83, ALogP 2.75, HBA 7, HBD 1, PSA 85.59, QED 0.56
Compound (SMILES): CC(C)=C1C2CCC1C1C(=O)N(NC(=O)COc3ccc(C(C)(C)C)cc3)C(=O)C21
InChIKey: MLRLTPLFYJYRNB-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.51, ALogP 3.37, HBA 4, HBD 1, PSA 75.71, QED 0.61
Compound (SMILES): O=C(CSc1nc(O)c2ccccc2n1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: WVNLOKUREZLCTN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 444.54, ALogP 2.85, HBA 7, HBD 2, PSA 112.49, QED 0.44
Compound (SMILES): COc1ccc(C2C3=C(Nc4ncnn42)c2ccccc2CC3)cc1OC
InChIKey: XSLPWONOXQYFGE-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 360.42, ALogP 3.67, HBA 6, HBD 1, PSA 61.2, QED 0.77
Compound (SMILES): CCCn1c(N2CCN(CC(=O)Nc3ccc4c(c3)OCCO4)CC2)nc2ccccc21.Cl
InChIKey: KKXUSPCQDDEKSW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 435.53, ALogP 2.98, HBA 7, HBD 1, PSA 71.86, QED 0.64
Compound (SMILES): O=C(Cn1c(=O)oc2ccccc21)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: CZSBAPGJOWGGHJ-UHFFFAOYSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 415.47, ALogP 2.41, HBA 6, HBD 1, PSA 101.62, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1ccccn1
InChIKey: XOPHQUWQRVLDOP-VOTSOKGWSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 214.22, ALogP 2.33, HBA 3, HBD 1, PSA 55.13, QED 0.8
Compound (SMILES): Oc1ccc2ccccc2c1C1Nc2cccc3cccc(c23)N1
InChIKey: CZHAUERRAMVUGM-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.37, ALogP 5.23, HBA 3, HBD 3, PSA 44.29, QED 0.45
Compound (SMILES): CN1CCN(CCCNC(=O)c2ccc(/C=C3\Sc4ccccc4N(Cc4ccccc4F)C3=O)cc2)CC1
InChIKey: CVNFAHUWZOMTIY-ANYBSYGZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 544.7, ALogP 4.87, HBA 5, HBD 1, PSA 55.89, QED 0.32
Compound (SMILES): C#CCOc1ccc(/C=C2/C(=O)N(c3cccc(C(=O)O)c3)N=C2C)cc1OC
InChIKey: NJWUHLOOLLYOSU-WOJGMQOQSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 390.4, ALogP 3.21, HBA 5, HBD 1, PSA 88.43, QED 0.6
Compound (SMILES): Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CNC2CCCCC2)n1
InChIKey: ANPGSMCYEYNRKL-UHFFFAOYSA-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 342.45, ALogP 2.45, HBA 6, HBD 2, PSA 84.73, QED 0.87
Compound (SMILES): CCC1(c2ccccc2)N=C(S)N(c2ccc(C)c(C)c2)N1
InChIKey: VNHWKVLJCWGPDC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 311.45, ALogP 4.18, HBA 3, HBD 2, PSA 27.63, QED 0.83
Compound (SMILES): CCOc1ccc(Br)cc1CSC(=N)N.Cl
InChIKey: HIMKWLBSERFADY-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 289.2, ALogP 2.97, HBA 3, HBD 2, PSA 59.1, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)N/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NC(C)C)cc1
InChIKey: WIHUONAVWKFJJC-KGENOOAVSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 433.46, ALogP 4.46, HBA 5, HBD 2, PSA 114.48, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCC4(CC3)OCCO4)o2)cc1
InChIKey: BOUZPSZSCRIVIE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 12835.75 nM (pChEMBL 4.889999866485596)
Descriptors: MW 405.47, ALogP 2.54, HBA 6, HBD 0, PSA 86.05, QED 0.78
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3Cl)cc2)n1
InChIKey: KIZKREIEKANPEF-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 428.83, ALogP 3.85, HBA 7, HBD 1, PSA 116.36, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN=C2SCc2cccnc2)cc1
InChIKey: GVSTYNSGSYOUEV-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 347.47, ALogP 2.68, HBA 5, HBD 0, PSA 62.63, QED 0.85
Compound (SMILES): COc1ccc(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)cc1OC
InChIKey: JLSLZBCBNKGSPP-RMKNXTFCSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 397.54, ALogP 3.73, HBA 4, HBD 1, PSA 36.97, QED 0.75
Compound (SMILES): CC(=O)O.COc1ccc2nccc(/C=C/c3ccnc4ccc(OC)cc34)c2c1
InChIKey: VMKQUODOFZERKS-BJILWQEISA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.4, ALogP 4.97, HBA 4, HBD 0, PSA 44.24, QED 0.53
Compound (SMILES): O=C(CCc1nc(-c2ccccc2)c(-c2ccccc2)o1)OCc1ccc(Br)cc1
InChIKey: GFQNWKJLSYSTGO-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 462.34, ALogP 6.45, HBA 4, HBD 0, PSA 52.33, QED 0.3
Compound (SMILES): Nc1cc(-c2ccco2)no1
InChIKey: MKXZGFIJQYOAAA-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 150.14, ALogP 1.52, HBA 4, HBD 1, PSA 65.19, QED 0.67