lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(c1)c1ncnc(N3CCN(c4ccccc4)CC3)c1n2C
InChIKey: JUQDSFRVKMETHP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.46, ALogP 3.76, HBA 5, HBD 0, PSA 37.19, QED 0.55
Compound (SMILES): CCOC(=O)CNS(=O)(=O)c1cc(-c2nn(C)c(=O)c3ccccc23)ccc1C
InChIKey: SCNANPLSNGDYJM-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 415.47, ALogP 1.75, HBA 7, HBD 1, PSA 107.36, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1
InChIKey: WWPDFQGBFIREKS-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 419.48, ALogP 3.53, HBA 6, HBD 3, PSA 112.93, QED 0.4
Compound (SMILES): Cc1ccccc1SCC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: CBDLCLFELXXBIS-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 395.45, ALogP 3.85, HBA 4, HBD 0, PSA 36.44, QED 0.74
Compound (SMILES): Cc1nc2ccccn2c1-c1ccnc(S)n1
InChIKey: JXIYNECIGZSIKR-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 4248 nM (pChEMBL 5.369999885559082)
Descriptors: MW 242.31, ALogP 2.39, HBA 5, HBD 1, PSA 43.08, QED 0.53
Compound (SMILES): COc1ccc(-n2nc3cc(C)c(NC(=O)C(C)C)cc3n2)cc1
InChIKey: DLLSRTZFILREBO-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. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 324.38, ALogP 3.33, HBA 5, HBD 1, PSA 69.04, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)CNc2ccc(Cl)c(Cl)c2)cc1S(=O)(=O)N(C)C
InChIKey: WVBAHJMVSSFBHN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 416.33, ALogP 3.6, HBA 4, HBD 2, PSA 78.51, QED 0.75
Compound (SMILES): O=C(CC(Nc1cccc(Cl)c1Cl)C(=O)O)c1ccccc1
InChIKey: DKFMYTUWVPWBLF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 338.19, ALogP 4.13, HBA 3, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): O=C1/C(=C\Nc2ccccc2)CCN1c1ncccn1
InChIKey: AHQZCMJYBADUCL-QXMHVHEDSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 266.3, ALogP 2.21, HBA 4, HBD 1, PSA 58.12, QED 0.87
Compound (SMILES): Cc1cccc(NC(=O)c2cnc3sccn3c2=O)c1
InChIKey: FZCGJEZSWYCTDC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 285.33, ALogP 2.32, HBA 5, HBD 1, PSA 63.47, QED 0.79
Compound (SMILES): O=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)Nc1ccc2c(c1)OCO2
InChIKey: CRLCPBHBJOCEEW-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 404.42, ALogP 3.64, HBA 6, HBD 1, PSA 86.75, QED 0.67
Compound (SMILES): Cc1cc2cc(CNC(=O)c3cccc([N+](=O)[O-])c3)ccc2[nH]1
InChIKey: IVNIMDZBVHNVOZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 309.33, ALogP 3.31, HBA 3, HBD 2, PSA 88.03, QED 0.57
Compound (SMILES): Cc1cc(N2CCCCC2)n2ncc(-c3ccccc3)c2n1
InChIKey: ZKQFIAVYHONUFC-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 292.39, ALogP 3.7, HBA 4, HBD 0, PSA 33.43, QED 0.72
Compound (SMILES): O=C(/C=C/Nc1ccc(Br)cc1F)c1ccco1
InChIKey: HQGKDVITOZEEJT-AATRIKPKSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 310.12, ALogP 3.99, HBA 3, HBD 1, PSA 42.24, QED 0.69
Compound (SMILES): Cc1cccc(C2(c3cccc(C)c3)CC2C(=O)Nc2ccc([N+](=O)[O-])cc2O)c1
InChIKey: JWSPOYWIADRWOW-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 402.45, ALogP 4.86, HBA 4, HBD 2, PSA 92.47, QED 0.36
Compound (SMILES): CCN=C(S)NNC(=O)c1ccccn1
InChIKey: KPWFLSIPKQLASA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  1554 nM (pChEMBL 5.809000015258789)
Descriptors: MW 224.29, ALogP 0.62, HBA 3, HBD 3, PSA 66.38, QED 0.3
Compound (SMILES): CCCc1n[nH]c(O)c1C(c1ccc(Cl)cc1)C(C#N)C#N
InChIKey: NIAXPBBRRQYNRQ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 77480 nM (pChEMBL 4.110000133514404)
Descriptors: MW 314.78, ALogP 3.52, HBA 4, HBD 2, PSA 96.49, QED 0.88
Compound (SMILES): CCOc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccccc3OC)c2N)cc1
InChIKey: XWXQXYFCUGHTIU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.43, ALogP 2.16, HBA 8, HBD 3, PSA 133.39, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Br)c(Cl)c1)c1ccco1
InChIKey: MDPXOHXICGMESV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 300.54, ALogP 3.95, HBA 2, HBD 1, PSA 42.24, QED 0.91
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1
InChIKey: QKBURAIJQLWWQV-JXAWBTAJSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 442.5, ALogP 2.3, HBA 6, HBD 2, PSA 115.89, QED 0.5
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Oc1ccc(Cl)c2cccnc12
InChIKey: AJQUXBOOWNSFII-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.73, ALogP 5.52, HBA 3, HBD 1, PSA 51.22, QED 0.65
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N1CC=C(c2ccccc2)CC1
InChIKey: JNZZBKHNSTWIRM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.25, ALogP 5.31, HBA 1, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): Cc1cccc(-n2c3nc(=O)[nH]c(=O)c-3cc3cc([N+](=O)[O-])ccc32)c1
InChIKey: MPNPVJZMBDSYFF-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.32, ALogP 2.4, HBA 6, HBD 1, PSA 110.89, QED 0.34
Compound (SMILES): Cc1cc([N+](=O)[O-])nn1CC(=O)NN=C(S)Nc1ccc([N+](=O)[O-])cc1
InChIKey: BYUHCIQQUVGNDW-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 28334 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.36, ALogP 1.44, HBA 8, HBD 3, PSA 157.59, QED 0.23
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccc(C)cc1)S2
InChIKey: GAXDNYTWZRXOEK-LPYMAVHISA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 18661 nM (pChEMBL 4.730000019073486)
Descriptors: MW 421.57, ALogP 4.29, HBA 4, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): COC(=O)C1=C(N)c2c(F)cccc2C1(C#N)c1ccc(F)cc1
InChIKey: PBNJGMAIWKFONB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 326.3, ALogP 2.63, HBA 4, HBD 1, PSA 76.11, QED 0.86
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(-c3ccco3)o2)c(C)n1CC1COc2ccccc2O1
InChIKey: JEXSJBHUCREJPW-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.5, ALogP 4.56, HBA 9, HBD 0, PSA 92.52, QED 0.3
Compound (SMILES): CSc1nc(-c2ccco2)nn1C(=O)c1cccs1
InChIKey: WAZLNMJDGBJWQY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 291.36, ALogP 3.01, HBA 7, HBD 0, PSA 60.92, QED 0.69
Compound (SMILES): CSc1cccc(NC(=O)/C=C/c2ccccc2)c1
InChIKey: CGMYLGJTNSIHMF-ZHACJKMWSA-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 269.37, ALogP 4.06, HBA 2, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): COCCCn1c(N)c(C(=O)Nc2sc3c(c2C(=O)OC)CCCC3)c2nc3ccccc3nc21
InChIKey: JMSZNBMXPZPQEY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 493.59, ALogP 4.18, HBA 9, HBD 2, PSA 121.36, QED 0.29
Compound (SMILES): COc1cccc(NC(=O)CSc2nc3c(sc4ccccc43)c(=O)n2CCN(C)C)c1.Cl
InChIKey: FCGJDJIWQUXDTC-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 468.6, ALogP 3.91, HBA 8, HBD 1, PSA 76.46, QED 0.31
Compound (SMILES): COc1ccc(N2CCN(CC(O)c3c[nH]c4ccc(OC)cc34)CC2C)cc1
InChIKey: CBRDUXXEIWYHQP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 395.5, ALogP 3.43, HBA 5, HBD 2, PSA 60.96, QED 0.67
Compound (SMILES): O=C(NC(Nc1nc2ccc([N+](=O)[O-])cc2s1)(C(F)(F)F)C(F)(F)F)c1cccnc1
InChIKey: SFAODBVTGWNNCF-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 465.34, ALogP 4.26, HBA 7, HBD 2, PSA 110.05, QED 0.25
Compound (SMILES): Clc1ccc2[nH]c3c(NCC4CCCO4)ncnc3c2c1
InChIKey: SLQVDLGEKFUAAU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.77, ALogP 3.36, HBA 4, HBD 2, PSA 62.83, QED 0.78
Compound (SMILES): CCc1cccc2c(C(=O)CCl)c[nH]c12
InChIKey: NZRAUEOTKUVXJS-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 9270 nM (pChEMBL 5.03000020980835)
Descriptors: MW 221.69, ALogP 3.15, HBA 1, HBD 1, PSA 32.86, QED 0.63
Compound (SMILES): N#CCSc1nc2ccc(N3CCOCC3)cc2c(=O)n1CCc1ccccc1
InChIKey: QVKYORAMLMVMNW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 406.51, ALogP 3.09, HBA 7, HBD 0, PSA 71.15, QED 0.46
Compound (SMILES): Cc1cc(OC(=O)CCCNC(=O)OC(C)(C)C)c2c3c(c(=O)oc2c1)CCC3
InChIKey: AUYNAQBXXDSBJP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 401.46, ALogP 3.8, HBA 6, HBD 1, PSA 94.84, QED 0.35
Compound (SMILES): FC(F)(F)c1cccc(Sc2cc(C(F)(F)F)nc(-c3ccccn3)n2)c1
InChIKey: ZJQRRSRTCSZKGI-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 401.34, ALogP 5.73, HBA 4, HBD 0, PSA 38.67, QED 0.42
Compound (SMILES): COCCN=C(S)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: ILRFGNRVUNNMTF-UHFFFAOYSA-N
Target: Arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULH1
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of ArfGAP with SH3 domain, ankyrin repeat and PH domain 1 (ASAP1). (Class of assay: confirmatory) 
Measurement: IC50  26839 nM (pChEMBL 4.571000099182129)
Descriptors: MW 323.33, ALogP 2.8, HBA 6, HBD 3, PSA 125.47, QED 0.15
Compound (SMILES): O=C(Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1)c1ccc(Br)o1
InChIKey: CCKFIERXSFPBOC-UHFFFAOYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 468.16, ALogP 6.88, HBA 4, HBD 1, PSA 55.13, QED 0.36
Compound (SMILES): COc1ccc(-c2c3c(nc4sc(C(=O)Nc5cc(C)on5)c(N)c24)CCC3)cc1
InChIKey: BEDLVVKLVDDSHO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.49, ALogP 4.59, HBA 7, HBD 2, PSA 103.27, QED 0.5
Compound (SMILES): CCC(C)NC(=O)CCC(=O)Nc1ccc2nc(N3CCOCC3)cc(C)c2c1
InChIKey: OAMIEEGSXMDVED-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 398.51, ALogP 3.01, HBA 5, HBD 2, PSA 83.56, QED 0.75
Compound (SMILES): Cc1ccccc1OCCNc1cc(N2CC(C)NC(C)C2)ccc1[N+](=O)[O-]
InChIKey: YWLNLOBROCLLKK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 384.48, ALogP 3.58, HBA 6, HBD 2, PSA 79.67, QED 0.43
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2cc(Cl)ccc2N)c(C)n1Cc1ccco1
InChIKey: QKDPFAYNKLLPFP-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 386.84, ALogP 4.02, HBA 6, HBD 1, PSA 87.46, QED 0.39
Compound (SMILES): Cc1cccc(NC(=O)Cn2c(O)c(N=NC(=O)c3ccccc3O)c3ccccc32)c1
InChIKey: JGHMPZXUZLUYKP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 428.45, ALogP 4.92, HBA 6, HBD 3, PSA 116.28, QED 0.39
Compound (SMILES): O=C1Cc2ccccc2C(=O)N1Cc1ccccc1
InChIKey: WLKLQVQYVROPCI-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 251.29, ALogP 2.41, HBA 2, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccco1
InChIKey: NWTAJLXIUHMZNP-UHFFFAOYSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 291.29, ALogP 2.31, HBA 5, HBD 2, PSA 97.41, QED 0.51
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(N3CCC(O)(c4cccc(C(F)(F)F)c4)CC3)C2=O)cc1
InChIKey: ZPMMMGRZQPOWTP-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1: a luminescent tim23-1 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 7410 nM (pChEMBL 5.130000114440918)
Descriptors: MW 476.5, ALogP 4.11, HBA 5, HBD 1, PSA 70.08, QED 0.64
Compound (SMILES): N#Cc1cc2ccccc2nc1SCc1ccccn1
InChIKey: ZSDAMVTUFIDYFC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 277.35, ALogP 3.79, HBA 4, HBD 0, PSA 49.57, QED 0.68
Compound (SMILES): CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c(CN2CCCCC2C)c1O
InChIKey: SPTAAUCMDXSGHU-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 435.52, ALogP 4.87, HBA 6, HBD 1, PSA 72.14, QED 0.63
Compound (SMILES): O=C(O)CCc1ccc(-c2ccccc2)n1CC1CCCO1
InChIKey: YJIKCHRTUNMQKU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.37, ALogP 3.35, HBA 3, HBD 1, PSA 51.46, QED 0.89
Compound (SMILES): c1ccn2cc(-c3ccc4c(c3)OCO4)cc2c1
InChIKey: OITYQCBHFKMGEL-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 237.26, ALogP 3.34, HBA 3, HBD 0, PSA 22.87, QED 0.65
Compound (SMILES): Cc1cc(C(=O)CSc2nc(O)c3ccccc3n2)c(C)n1C
InChIKey: SNJXLWNCUIIMEK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 327.41, ALogP 3.27, HBA 6, HBD 1, PSA 68.01, QED 0.45
Compound (SMILES): COc1cccc(C2C3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)c1OC
InChIKey: UBLKAZBJUCENGO-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists of GPR35. High content imaging assay of the inhibition of receptor-mediated beta-arrestin GFP translocation to cytosolic compartments Secondary Screen (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2079, AID2397, AID2480, AID463201, AID463202, AID463217, AID463227, AID463228, AID488987]
Measurement: IC50 = 2744.56 nM (pChEMBL 5.559999942779541)
Descriptors: MW 375.43, ALogP 2.06, HBA 7, HBD 1, PSA 119.09, QED 0.86
Compound (SMILES): COc1cccc(F)c1C(C[N+](=O)[O-])c1c(N)n(C)c(=O)n(C)c1=O
InChIKey: DQAXUFHBWMQUGP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3913 nM (pChEMBL 5.409999847412109)
Descriptors: MW 352.32, ALogP 0.22, HBA 8, HBD 1, PSA 122.39, QED 0.61
Compound (SMILES): CCn1c(=O)n(CC)c2cc(N)ccc21.Cl
InChIKey: YLXUIVOFLBGAEX-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 = 24927.1 nM (pChEMBL 4.599999904632568)
Descriptors: MW 205.26, ALogP 1.43, HBA 4, HBD 1, PSA 52.95, QED 0.75
Compound (SMILES): CC1CCN(c2oc(-c3cccc4ccccc34)nc2C#N)CC1
InChIKey: FHVAFVJETWOOPP-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. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 317.39, ALogP 4.6, HBA 4, HBD 0, PSA 53.06, QED 0.69
Compound (SMILES): CCOc1ccc(C(=O)NC(=S)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIKey: CKIOPKFICBOUGT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.54, ALogP 4.8, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): Clc1ccc2[nH]c(N3CCCCC3)nc2c1
InChIKey: CVLDPARFNKJSKT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 235.72, ALogP 3.21, HBA 2, HBD 1, PSA 31.92, QED 0.82
Compound (SMILES): COc1ccccc1CCC(=O)Nc1nc2ccccc2[nH]1
InChIKey: FTVLALNOPSWOJU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.34, ALogP 3.14, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): COc1ccccc1Cn1c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: DQBPPHRWHSJYNI-FOCLMDBBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.43, ALogP 5.26, HBA 3, HBD 0, PSA 27.05, QED 0.5
Compound (SMILES): O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\C=C\c1ccccc1
InChIKey: COXDMRSXWPMFJU-SBFJKYRKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.33, ALogP 2.91, HBA 3, HBD 1, PSA 66.48, QED 0.7
Compound (SMILES): COc1cc(C2Nc3ccccc3C(=O)N2c2ccc3c(c2)OCCO3)ccc1OCC(C)C
InChIKey: WLVQUTHCMVAMTN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 460.53, ALogP 5.27, HBA 6, HBD 1, PSA 69.26, QED 0.54
Compound (SMILES): c1ccc(-c2nc(NCc3ccco3)c3ccccc3n2)nc1
InChIKey: RCHIKZLXCMNBGJ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 4699 nM (pChEMBL 5.329999923706055)
Descriptors: MW 302.34, ALogP 3.9, HBA 5, HBD 1, PSA 63.84, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCCc4ccccc43)no2)cc1
InChIKey: NXZPGFQRSJZSQQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 334.38, ALogP 3.94, HBA 4, HBD 0, PSA 55.57, QED 0.73
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCc3ccco3)c3c4ccccc4n(C)c3c2=O)cc1Cl
InChIKey: HCZDUSIXSZLGPS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 462.89, ALogP 4.06, HBA 7, HBD 1, PSA 91.29, QED 0.42
Compound (SMILES): COc1ccc(-c2nc(SC)n(C(=O)c3ccco3)n2)cc1
InChIKey: WYWOFXVQVFMJML-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.35, ALogP 2.96, HBA 7, HBD 0, PSA 70.15, QED 0.69
Compound (SMILES): C=CCOC(=O)C(=O)/C=C/c1csc2ccccc12
InChIKey: OEEJZUYVHDKJBI-BQYQJAHWSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 272.33, ALogP 3.21, HBA 4, HBD 0, PSA 43.37, QED 0.36
Compound (SMILES): CCC(C)(c1ccc(C(=O)OC)s1)c1ccc(C(=O)OC)s1
InChIKey: DXEOUNBMNBYGPG-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.45, ALogP 4.1, HBA 6, HBD 0, PSA 52.6, QED 0.77
Compound (SMILES): Cn1c(S)nnc1-c1sc2ccccc2c1Cl
InChIKey: GIAKLMXLFBCDTC-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 936 nM (pChEMBL 6.03000020980835)
Descriptors: MW 281.79, ALogP 3.64, HBA 5, HBD 1, PSA 30.71, QED 0.69
Compound (SMILES): N#CC(C(=O)NC1CC1)c1nc2ccccc2nc1N1CCCC1
InChIKey: YYTNTCHZIPXYQM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 321.38, ALogP 2.12, HBA 5, HBD 1, PSA 81.91, QED 0.93
Compound (SMILES): CCOc1nc(-c2ccc(OC)cc2)ccc1-c1noc(C)n1
InChIKey: OQOAWNPZOLBQSW-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.34, ALogP 3.51, HBA 6, HBD 0, PSA 70.27, QED 0.72
Compound (SMILES): C=CCn1c(O)c(N=NC(S)=Nc2ccccc2F)c2ccccc21
InChIKey: DCQPEFSXZNSWHI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.41, ALogP 5.37, HBA 4, HBD 2, PSA 62.24, QED 0.21
Compound (SMILES): Cc1noc(C)c1COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIKey: MTCDQQWJRCDICU-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 3999 nM (pChEMBL 5.400000095367432)
Descriptors: MW 397.41, ALogP 3.03, HBA 7, HBD 0, PSA 103.54, QED 0.49
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1cc2sccc2n1Cc1ccccc1
InChIKey: UAFZGJVEVOXDCC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 390.46, ALogP 4.77, HBA 5, HBD 1, PSA 52.49, QED 0.55
Compound (SMILES): CCOC(=O)c1sc2ccc(S(=O)(=O)N3CCCCC3)cc2c1N
InChIKey: GIJOABQEMXWSHQ-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 368.48, ALogP 2.83, HBA 6, HBD 1, PSA 89.7, QED 0.84
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc(-c3ccccn3)no2)c1
InChIKey: YYKRPCBJFTUNFZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67535 nM (pChEMBL 4.170000076293945)
Descriptors: MW 268.23, ALogP 2.71, HBA 6, HBD 0, PSA 94.95, QED 0.53
Compound (SMILES): COc1cc(/C=C2/C(=O)NN(c3cccc(C)c3)C2=O)cc([N+](=O)[O-])c1O
InChIKey: OVGKGOCKQDNRIG-QPEQYQDCSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 89077 nM (pChEMBL 4.050000190734863)
Descriptors: MW 369.33, ALogP 2.08, HBA 6, HBD 2, PSA 122.01, QED 0.37
Compound (SMILES): COc1ccc(NC2=NC(=O)S/C2=C\c2ccc(N(C)C)cc2)cc1
InChIKey: VGLXTCRPWKLVTE-ATVHPVEESA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 2022 nM (pChEMBL 5.690000057220459)
Descriptors: MW 353.45, ALogP 4.48, HBA 5, HBD 1, PSA 53.93, QED 0.88
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccco2)sc(C(=O)Nc2ccc(F)cc2)c1C
InChIKey: RJOFPVZHQIJGTG-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 402.4, ALogP 4.08, HBA 6, HBD 2, PSA 97.64, QED 0.63
Compound (SMILES): CC(C)(CN=C(S)NCCc1ccccc1)CN=C(S)NCCc1ccccc1
InChIKey: TZQOONHGOXXLRH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 428.67, ALogP 4.25, HBA 2, HBD 4, PSA 48.78, QED 0.26
Compound (SMILES): Cc1cc(C(=O)Nc2nc3c(s2)CCCC3)cs1
InChIKey: POCZFCNKSNMGGC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 278.4, ALogP 3.64, HBA 4, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): Cc1nc2nc(SCC(=O)NCc3ccco3)nn2c(C)c1Cc1c(F)cccc1Cl
InChIKey: LTMWABOXLBUJIO-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 459.93, ALogP 4.13, HBA 7, HBD 1, PSA 85.32, QED 0.42
Compound (SMILES): CCCOc1[nH]cnc2c3ccccc3nc1-2
InChIKey: USDZRWGLZCOUBT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 227.27, ALogP 2.85, HBA 3, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1nc[nH]n1
InChIKey: OAPVXZHRUDYPCY-VOTSOKGWSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the presence of 100 mM DEA performed in a luminescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1056, AID1450, AID1548, AID1941, AID518, AID813]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.23, ALogP 1.46, HBA 3, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): COc1ccc(C2=NN(c3ccccc3)C(c3cn(CCC(=O)O)nc3-c3ccccc3)C2)cc1
InChIKey: FHWVFLUAZIPTFQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 466.54, ALogP 5.39, HBA 6, HBD 1, PSA 79.95, QED 0.38
Compound (SMILES): c1ccc2nc(-c3nc4ccccc4o3)ccc2c1
InChIKey: LEYACHSFIUEDPZ-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 246.27, ALogP 4.04, HBA 3, HBD 0, PSA 38.92, QED 0.51
Compound (SMILES): CC1=NOC(=O)/C1=C\c1ccc(-c2ccc(Br)cc2C(=O)O)o1
InChIKey: SNLIHVVKCAQEBS-GHXNOFRVSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.16, ALogP 3.72, HBA 5, HBD 1, PSA 89.1, QED 0.65
Compound (SMILES): CCOC(=O)c1cc(-c2ccncc2)nc2c1c(C)nn2-c1ccccn1
InChIKey: GOGVBNUXNOQQLA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP 3.36, HBA 7, HBD 0, PSA 82.79, QED 0.52
Compound (SMILES): Cc1ccc(/C=C\c2[nH]ccc3c4ccccc4nc2-3)cc1
InChIKey: NNGGJVYFXXNRTE-KHPPLWFESA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 284.36, ALogP 5.15, HBA 1, HBD 1, PSA 28.68, QED 0.54