lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=N\NC1=NC(=O)C(CC(=O)Nc2ccc(C)c(Cl)c2)S1)C(C)(C)C
InChIKey: CMMOEVIGAOHBPR-SSDVNMTOSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 9430 nM (pChEMBL 5.025000095367432)
Descriptors: MW 394.93, ALogP 3.99, HBA 5, HBD 2, PSA 82.92, QED 0.6
Compound (SMILES): Cc1ccc(NCC(=O)N/N=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1
InChIKey: HJXMYWYCENPIDN-RPPGKUMJSA-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 401.39, ALogP 4.84, HBA 4, HBD 2, PSA 66.63, QED 0.46
Compound (SMILES): Oc1ccc(/C=N\Nc2cnnc(O)c2Cl)c(O)c1
InChIKey: FEYWOMLXNOVYFL-PQMHYQBVSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 24488 nM (pChEMBL 4.610000133514404)
Descriptors: MW 280.67, ALogP 1.69, HBA 7, HBD 4, PSA 110.86, QED 0.5
Compound (SMILES): O=C(CCC(=O)Nc1cccc([N+](=O)[O-])c1)N/N=C/c1cccs1
InChIKey: FYRRJIFTXHCOBN-MHWRWJLKSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  8339 nM (pChEMBL 5.078999996185303)
Descriptors: MW 346.37, ALogP 2.53, HBA 6, HBD 2, PSA 113.7, QED 0.46
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N/N=C/c1cccc2cccnc12
InChIKey: HXEQCFJCNGNYNK-QPNANDPSSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 368.44, ALogP 3.08, HBA 5, HBD 1, PSA 83.89, QED 0.67
Compound (SMILES): CCOC(=O)c1c(/N=C/N(C)C)sc(C=O)c1-c1ccccc1
InChIKey: YUJCMNBZKNWCFD-WOJGMQOQSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.41, ALogP 3.63, HBA 5, HBD 0, PSA 58.97, QED 0.35
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/NC(=O)CNC(=O)Cc1ccccc1
InChIKey: PBJICDHTPKMZNO-WSDLNYQXSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.41, ALogP 2.29, HBA 3, HBD 3, PSA 86.35, QED 0.47
Compound (SMILES): COc1ccc(C/C(C)=N/Nc2nc(C)cc(O)n2)cc1
InChIKey: BTFSTYQHKDKRCA-WOJGMQOQSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 286.34, ALogP 2.53, HBA 6, HBD 2, PSA 79.63, QED 0.65
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/c2cccc(O)c2)c1
InChIKey: ZRSAVKRTSKDRLT-GZTJUZNOSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 378.48, ALogP 1.96, HBA 5, HBD 3, PSA 94.03, QED 0.42
Compound (SMILES): COc1ccccc1C(=O)N/N=C/c1ccc(Cl)s1
InChIKey: LCUBSUMPOWCHHE-OVCLIPMQSA-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 294.76, ALogP 3.17, HBA 4, HBD 1, PSA 50.69, QED 0.7
Compound (SMILES): Cc1cc(-c2ccc(/C=N/n3cnnc3)o2)c([N+](=O)[O-])cc1C
InChIKey: HLAFEYIEKYZTEB-CNHKJKLMSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.3, ALogP 2.95, HBA 7, HBD 0, PSA 99.35, QED 0.42
Compound (SMILES): Cc1ccc(-n2c(=S)[nH]c3[nH]ncc3c2=O)cc1
InChIKey: VAAGMFPQHFOGJP-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 258.31, ALogP 2.08, HBA 4, HBD 2, PSA 66.47, QED 0.66
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccccc2Br)no1
InChIKey: BHFUSBIVVNIJTA-VGOFMYFVSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 308.14, ALogP 2.51, HBA 4, HBD 1, PSA 67.49, QED 0.7
Compound (SMILES): O=C(Oc1cccc(/N=C2\C(=O)c3ccccc3C(O)=C2n2nnc3ccccc32)c1)c1ccc([N+](=O)[O-])cc1
InChIKey: RBWFMAZMPCMMDJ-JVCXMKTPSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 531.48, ALogP 5.41, HBA 10, HBD 1, PSA 149.81, QED 0.14
Compound (SMILES): O=C(N/N=C1\CC2CC=CC12)c1ccc(O)cc1
InChIKey: IRZLLOQNQDTOFR-FYWRMAATSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 242.28, ALogP 2.07, HBA 3, HBD 2, PSA 61.69, QED 0.62
Compound (SMILES): C=C(C)[C@H]1CC=C(C)/C(=N/NC(=O)CNc2ccccc2OC)C1
InChIKey: LCNFAOVEZAENHQ-OSGFXRFRSA-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 327.43, ALogP 3.51, HBA 4, HBD 2, PSA 62.72, QED 0.62
Compound (SMILES): COc1ccc(NCC(=O)N/N=C(\C)c2cc3ccccc3o2)cc1
InChIKey: TZRKIMMKWJCKMZ-FYJGNVAPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 337.38, ALogP 3.39, HBA 5, HBD 2, PSA 75.86, QED 0.53
Compound (SMILES): CCOC(=O)/C(=N\Nc1cc(C(F)(F)F)ccc1Cl)N(CC)CC
InChIKey: DZADBAPGZGILAQ-FYJGNVAPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.78, ALogP 3.99, HBA 4, HBD 1, PSA 53.93, QED 0.37
Compound (SMILES): C/C(=N\NC(=O)CN(c1ccccc1)S(C)(=O)=O)c1ccccc1O
InChIKey: CAWJVIUCVHQNOI-QGOAFFKASA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 361.42, ALogP 1.7, HBA 5, HBD 2, PSA 99.07, QED 0.6
Compound (SMILES): N/C(=N\N=C\c1ccc2c(c1)OCO2)SC1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O
InChIKey: BFJZKGUURAWRPN-LSFURLLWSA-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 440.44, ALogP 1.83, HBA 8, HBD 2, PSA 143.88, QED 0.31
Compound (SMILES): CCOc1cc(/C=N/NC(=O)c2cccs2)cc([N+](=O)[O-])c1O
InChIKey: FXFFYZQCTRNTHS-OVCLIPMQSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 335.34, ALogP 2.52, HBA 7, HBD 2, PSA 114.06, QED 0.48
Compound (SMILES): Cc1occc1C(=O)N/N=C/c1cccc2ccccc12
InChIKey: DSESAYNXBASOEQ-WOJGMQOQSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 278.31, ALogP 3.51, HBA 3, HBD 1, PSA 54.6, QED 0.59
Compound (SMILES): CCOC(=O)c1c(/N=C/C2C(=O)CC(C)(C)CC2=O)sc(C)c1C
InChIKey: VUSYZTWJLNVIJE-DJKKODMXSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 349.45, ALogP 3.82, HBA 6, HBD 0, PSA 72.8, QED 0.47
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccccc1Cl)N(C)C1CCCCC1
InChIKey: FYJNZHPFVLWURE-CAPFRKAQSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 337.85, ALogP 3.89, HBA 4, HBD 1, PSA 53.93, QED 0.39
Compound (SMILES): CC(/C=N/Nc1nc2ccccc2[nH]1)=C\c1ccccc1
InChIKey: MJFYHRZGUJYCJC-GTSFMQCKSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 276.34, ALogP 4.06, HBA 3, HBD 2, PSA 53.07, QED 0.56
Compound (SMILES): C/C(=N\NC(=O)c1c(Br)cnn1C)c1ccc(NC(=O)c2ccc(F)cc2)cc1
InChIKey: PKFHOEWXGMOZSQ-BRJLIKDPSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 458.29, ALogP 3.73, HBA 5, HBD 2, PSA 88.38, QED 0.45
Compound (SMILES): Cc1ccc(/C=N/n2c(S)nnc2C2CCCCC2)s1
InChIKey: IIKSNYJHBPELFK-OQLLNIDSSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 306.46, ALogP 3.87, HBA 6, HBD 1, PSA 43.07, QED 0.69
Compound (SMILES): COC(=O)N/N=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1
InChIKey: DXOCXLQDKQTJNK-FRKPEAEDSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 313.14, ALogP 3.94, HBA 4, HBD 1, PSA 63.83, QED 0.69
Compound (SMILES): C/C(=N/NC(=O)c1ccc2[nH]cnc2c1)c1cccs1
InChIKey: SPLVKFWDZYZSKR-MFOYZWKCSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 284.34, ALogP 2.78, HBA 4, HBD 2, PSA 70.14, QED 0.57
Compound (SMILES): Cc1cc(C)n2nc(SCC(=O)N/N=C/c3cccc(Br)c3)nc2n1
InChIKey: JTADNKXPMRXHMA-QGMBQPNBSA-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 419.31, ALogP 2.75, HBA 7, HBD 1, PSA 84.54, QED 0.39
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)c1cc(-c2ccncc2)nc2ccccc12
InChIKey: UJCXWNVXRNXTAK-YDZHTSKRSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 372.45, ALogP 4.43, HBA 5, HBD 1, PSA 67.24, QED 0.43
Compound (SMILES): Cc1ccc(/C=N/N2C(=O)C3C(C2=O)C2C=CC3C23CC3)o1
InChIKey: YOLDQXCILDHLMH-QGMBQPNBSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 296.33, ALogP 2.12, HBA 4, HBD 0, PSA 62.88, QED 0.48
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1O
InChIKey: WYEABKWBCUMEKK-CAOOACKPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 349.73, ALogP 2.73, HBA 6, HBD 2, PSA 114.06, QED 0.49
Compound (SMILES): CNC1=CC(=O)CC(c2ccccc2)C1
InChIKey: DSLZVRPZJZIDJX-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 201.27, ALogP 2.24, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): C/C(CC(=O)Nc1ccc(C)c(Cl)c1)=N\NC(=O)c1cccc(O)c1
InChIKey: UIWAENNIZOZFOQ-CIAFOILYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 359.81, ALogP 3.49, HBA 4, HBD 3, PSA 90.79, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2ccc3nccnc3c2)cc1
InChIKey: WWCLUYJYYQVKKL-YBFXNURJSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 326.38, ALogP 2.25, HBA 5, HBD 1, PSA 84.31, QED 0.59
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)CNC(=O)c2ccco2)cc1
InChIKey: QCFVUGDGCMBHAM-VCHYOVAHSA-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 314.35, ALogP 1.23, HBA 5, HBD 2, PSA 86.94, QED 0.62
Compound (SMILES): Cc1cc(SCC(=O)N/N=C/c2ccc(O)c(O)c2O)c(C)cc1Br
InChIKey: MHXNCTXMKNIAOZ-FBCYGCLPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 425.3, ALogP 3.43, HBA 6, HBD 4, PSA 102.15, QED 0.25
Compound (SMILES): COc1cc(/C=N/NC(=O)C(C)n2nnc3ccccc32)ccc1O
InChIKey: NQILGDNITPLVSI-VCHYOVAHSA-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 339.36, ALogP 1.86, HBA 7, HBD 2, PSA 101.63, QED 0.55
Compound (SMILES): CC1=C/C(=N/c2c(C)n(C)n(-c3ccccc3)c2=O)C=CC1=O
InChIKey: NAVKFCDCICVMQS-XMHGGMMESA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 307.35, ALogP 2.64, HBA 5, HBD 0, PSA 56.36, QED 0.8
Compound (SMILES): COc1cc(/C=N/Nc2cc(C)nc(NS(=O)(=O)c3ccc(C)cc3)n2)ccc1O
InChIKey: PVIDJCORVZJLET-CIAFOILYSA-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 427.49, ALogP 3.05, HBA 8, HBD 3, PSA 125.8, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)N/N=C\C=C\c2ccccc2[N+](=O)[O-])cn1
InChIKey: MHPUMMFRQOBIGW-CDSSSQJSSA-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 310.31, ALogP 2.73, HBA 5, HBD 1, PSA 97.49, QED 0.52
Compound (SMILES): CC1(C)Oc2ccc3ccc(=O)oc3c2C(/C=N/NC(N)=O)=C1O
InChIKey: NGPVXSHQFQTUKC-CNHKJKLMSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 329.31, ALogP 1.89, HBA 6, HBD 3, PSA 127.15, QED 0.44
Compound (SMILES): O=C(CNC(=O)c1ccccc1)N/N=C/c1cc(Br)ccc1O
InChIKey: VVAUYPRMDCDXCW-DJKKODMXSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 376.21, ALogP 2.03, HBA 4, HBD 3, PSA 90.79, QED 0.55
Compound (SMILES): COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2)c(C(=O)O)c1OC
InChIKey: DZHKCOCZYQVFIV-MFOYZWKCSA-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 345.31, ALogP 2.76, HBA 7, HBD 2, PSA 123.29, QED 0.45
Compound (SMILES): O=C(CCSc1nc2ccccc2s1)N/N=C/c1c(O)ccc2ccccc12
InChIKey: HIXCTQPWGOTOQQ-LPYMAVHISA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 407.52, ALogP 4.79, HBA 6, HBD 2, PSA 74.58, QED 0.27
Compound (SMILES): COCCn1/c(=N/C(=O)c2ccco2)sc2cc(C(=O)OC)ccc21
InChIKey: WKDMJAXUVDRPNZ-ZCXUNETKSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 360.39, ALogP 2.47, HBA 7, HBD 0, PSA 83.03, QED 0.65
Compound (SMILES): FC(F)(F)c1ccc(/C=N/n2c(S)nnc2C2CCCCC2)cc1
InChIKey: LABOTLKXMRLBCB-KEBDBYFISA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 354.4, ALogP 4.52, HBA 5, HBD 1, PSA 43.07, QED 0.65
Compound (SMILES): C/C(=N\NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccccn1
InChIKey: ROTJSHSCYWHOAS-DEDYPNTBSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 400.49, ALogP 3.1, HBA 6, HBD 2, PSA 100.52, QED 0.49
Compound (SMILES): C/C(=N\Nc1nc2ccccc2c(=O)n1O)c1ccco1
InChIKey: YIIZOOHPSWIHMI-CXUHLZMHSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 284.28, ALogP 2.06, HBA 7, HBD 2, PSA 92.65, QED 0.44
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)C(=O)N1CCCC1
InChIKey: XLNLESKABXOENK-NTEUORMPSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 290.28, ALogP 0.67, HBA 5, HBD 1, PSA 104.91, QED 0.38
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=O)CCC(=O)Nc2ccc(F)cc2)c1
InChIKey: WIYVQRFAKDPTKG-RGVLZGJSSA-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 359.36, ALogP 2.41, HBA 5, HBD 3, PSA 100.02, QED 0.52
Compound (SMILES): CC(C)(C)c1csc(N/N=C/c2ccc(O)cc2)n1
InChIKey: XHBLIFOARKINLT-OVCLIPMQSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 275.38, ALogP 3.59, HBA 5, HBD 2, PSA 57.51, QED 0.66
Compound (SMILES): COc1ccccc1/C=C/C=N/NC(=O)c1ccco1
InChIKey: XGWZJYHANXKEAW-LVVPDBGKSA-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 270.29, ALogP 2.72, HBA 4, HBD 1, PSA 63.83, QED 0.67
Compound (SMILES): Cn1cc(Cl)c(C(=O)N/N=C/c2ccc3c4c(cccc24)CC3)n1
InChIKey: GEYQJEDTCQZFOG-AWQFTUOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.8, ALogP 3.09, HBA 4, HBD 1, PSA 59.28, QED 0.59
Compound (SMILES): Cc1cc(O)nc(N/N=C/c2sccc2C)n1
InChIKey: VARYQVLCDBKQNL-WUXMJOGZSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 248.31, ALogP 2.31, HBA 6, HBD 2, PSA 70.4, QED 0.65
Compound (SMILES): COc1cc(/C=N/Nc2ccccc2C(F)(F)F)ccc1O
InChIKey: XTVDFYVFRWZDRL-DJKKODMXSA-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 310.28, ALogP 3.87, HBA 4, HBD 2, PSA 53.85, QED 0.67
Compound (SMILES): COc1ccc(/C=N/Nc2ccccn2)cc1OC
InChIKey: WEVXWRHMOLCJHK-MHWRWJLKSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 257.29, ALogP 2.54, HBA 5, HBD 1, PSA 55.74, QED 0.66
Compound (SMILES): CC1=NC(C)=C(C(=O)OC(C)C)C(C)/C1=C(\O)OC(C)C
InChIKey: QLRFDUKAEKDKPH-SQFISAMPSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.38, ALogP 3.52, HBA 5, HBD 1, PSA 68.12, QED 0.64
Compound (SMILES): C(=N/c1nc2ccccc2n1CCN1CCCCC1)\c1ccc2c(c1)OCO2
InChIKey: BFGSCICBZOPICD-HZHRSRAPSA-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 376.46, ALogP 4, HBA 6, HBD 0, PSA 51.88, QED 0.63
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=N/NC(=S)NCCN1CCOCC1
InChIKey: SRIKJKMOLSVPQI-XDHOZWIPSA-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 382.49, ALogP 0.84, HBA 7, HBD 2, PSA 76.58, QED 0.39
Compound (SMILES): CCC(C)c1ccc(O)c(/C=N/O)c1
InChIKey: QQJYDMQRLRLPKP-KPKJPENVSA-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 193.25, ALogP 2.71, HBA 3, HBD 2, PSA 52.82, QED 0.44
Compound (SMILES): COc1ccccc1NC(=O)C/C(C)=N/NC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: KVSPUXRRYYLQLI-ZVHZXABRSA-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 383.49, ALogP 3.73, HBA 4, HBD 2, PSA 79.79, QED 0.58
Compound (SMILES): Cc1ccc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2)s1
InChIKey: KBHZLHISQAMIOX-LZYBPNLTSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 334.86, ALogP 4.14, HBA 6, HBD 1, PSA 43.07, QED 0.58
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2cccc(N3CCCC3=O)c2)c1
InChIKey: LCSZTJWJBVOGTM-DEDYPNTBSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 337.38, ALogP 2.59, HBA 4, HBD 1, PSA 71, QED 0.67
Compound (SMILES): COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C/c2ccc3c(c2)OCO3)cc1OC
InChIKey: PJHYCKYXDUORHM-JFCTXRHESA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 473.49, ALogP 3.35, HBA 7, HBD 2, PSA 107.48, QED 0.3
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/Nc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)c1O
InChIKey: SFTBQTIUODSOKR-OEAKJJBVSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of inhibitors of NALP3 in yeast using a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2825, AID2832]
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 450.46, ALogP 2.38, HBA 11, HBD 3, PSA 150.93, QED 0.26
Compound (SMILES): C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cccs1
InChIKey: PLAMTYWNVFFYPH-OVCLIPMQSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 339.21, ALogP 3.37, HBA 4, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): CCn1cc(/C=N/N=C2\CCC3C4CCc5cc(O)ccc5C4CC[C@]23C)c(C)n1
InChIKey: GSVVJZATHITTBT-OMJMSFLZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.56, ALogP 5.25, HBA 5, HBD 1, PSA 62.77, QED 0.56
Compound (SMILES): Oc1c(Br)cc(/C=N/n2c(S)nnc2-c2ccccc2)c(Br)c1O
InChIKey: YGFSSBKDFGKCSU-CNHKJKLMSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Related pubchem assays: 1055, 566, 1052, 553, 1054 ]
Measurement: IC50 = 90300 nM (pChEMBL 4.039999961853027)
Descriptors: MW 470.15, ALogP 4.05, HBA 7, HBD 3, PSA 83.53, QED 0.31
Compound (SMILES): C/C(Cn1nc([N+](=O)[O-])cc1C)=N\NC(=O)c1cccc(Br)c1
InChIKey: GFJVYQLTCMVKEU-CXUHLZMHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 380.2, ALogP 2.67, HBA 6, HBD 1, PSA 102.42, QED 0.49
Compound (SMILES): CC(C)c1c(C(=O)N/N=C/c2cccc(OCc3ccccc3)c2)nnn1-c1nonc1N
InChIKey: GLZVHQXXRHVQQB-WYMPLXKRSA-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 = 9397 nM (pChEMBL 5.03000020980835)
Descriptors: MW 446.47, ALogP 2.7, HBA 10, HBD 2, PSA 146.34, QED 0.31
Compound (SMILES): O=C(CN1CCOCC1)N/N=C/c1cccc2ccccc12
InChIKey: RAMCIAMKCIOPKA-LDADJPATSA-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 297.36, ALogP 1.62, HBA 4, HBD 1, PSA 53.93, QED 0.69
Compound (SMILES): O=C(CCl)c1c[nH]c(/C=N/Nc2ccc([N+](=O)[O-])cc2)c1
InChIKey: JWURPQAPACOLQC-LZYBPNLTSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 306.71, ALogP 2.79, HBA 5, HBD 2, PSA 100.39, QED 0.28
Compound (SMILES): CCn1c(C)nc2cc(C(=O)N/N=C/c3ccc(O)c(O)c3O)ccc21
InChIKey: ACGKZTTVUAVCNN-DJKKODMXSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 354.37, ALogP 2.25, HBA 7, HBD 4, PSA 119.97, QED 0.33
Compound (SMILES): C=CC/N=c1\scc(-c2ccccc2)n1/N=C/c1ccccn1
InChIKey: LXQCSZJGSMDNLU-RXFJDIBSSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 320.42, ALogP 3.58, HBA 5, HBD 0, PSA 42.54, QED 0.52
Compound (SMILES): CCn1[nH]c(=O)/c(=N\c2c(C)n(C)n(-c3ccccc3)c2=O)cc1-c1ccc(Cl)cc1
InChIKey: AMINHRURAIRYTM-PLRJNAJWSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 435.92, ALogP 3.55, HBA 6, HBD 1, PSA 77.08, QED 0.53
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)c1
InChIKey: OAWXPUNEXWVNEF-WOJGMQOQSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 408.51, ALogP 1.97, HBA 6, HBD 3, PSA 103.26, QED 0.38
Compound (SMILES): N#CCn1cc(/C=N/NC(=O)c2cc3c(ccc4ccccc43)o2)c2ccccc21
InChIKey: CNZLTCVLNNHQTP-VULFUBBASA-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 392.42, ALogP 4.83, HBA 5, HBD 1, PSA 83.32, QED 0.35
Compound (SMILES): Cc1scc(C(=O)N/N=C/c2ccco2)c1C
InChIKey: UVDSVSIPKFQZHZ-AWNIVKPZSA-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 2.72, HBA 4, HBD 1, PSA 54.6, QED 0.67
Compound (SMILES): O=C(COc1ccccc1)NCC(=O)N/N=C/c1ccc(Br)cc1
InChIKey: LJKFMZLZAKJQCG-KEBDBYFISA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 390.24, ALogP 2.09, HBA 4, HBD 2, PSA 79.79, QED 0.56
Compound (SMILES): O=C(NCc1ccncc1)C(=O)N/N=C/c1ccccn1
InChIKey: CNHJLEFQZCNICO-VCHYOVAHSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 283.29, ALogP 0.24, HBA 5, HBD 2, PSA 96.34, QED 0.48
Compound (SMILES): CC1(C)C/C(=N\NC(=S)Nc2ccccc2F)c2cc(O)ccc2O1
InChIKey: LMXOPEWHMYTGKG-RCCKNPSSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.43, ALogP 3.78, HBA 4, HBD 3, PSA 65.88, QED 0.56
Compound (SMILES): C(=N/n1cnnc1)\c1ccc2c(c1)OCCO2
InChIKey: UKBOOMXZEDFIRX-MKMNVTDBSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 230.23, ALogP 0.93, HBA 6, HBD 0, PSA 61.53, QED 0.72
Compound (SMILES): COc1ccc(Cc2nc3ccccc3n2CC(=O)N/N=C/c2ccc(C)cc2O)cc1OC
InChIKey: LIGNYXLMLKPAKC-JFLMPSFJSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Confirmation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 2528 (qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 114.9 nM (pChEMBL 6.940000057220459)
Descriptors: MW 458.52, ALogP 3.81, HBA 7, HBD 2, PSA 97.97, QED 0.31
Compound (SMILES): O=C(Cn1cnc2ccccc21)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: RXBLFQNYZIALOY-GIJQJNRQSA-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 323.31, ALogP 2.09, HBA 6, HBD 1, PSA 102.42, QED 0.44
Compound (SMILES): CC(/C=C/c1ccccc1)=N\Nc1nc(-c2ccccc2)cs1
InChIKey: IMFXLYJNUOEQPW-CNTOZLEXSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 319.43, ALogP 5.31, HBA 4, HBD 1, PSA 37.28, QED 0.51
Compound (SMILES): FC(F)(F)c1ccc(/C=N/n2c(S)nnc2COc2ccccc2)cc1
InChIKey: NTPYMWXWDWRUCC-UFFVCSGVSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.38, ALogP 4.05, HBA 6, HBD 1, PSA 52.3, QED 0.54
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)C(=O)N/N=C/c1ccc2c(c1)OCO2
InChIKey: AODYQCBFWHSAHA-UFWORHAWSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 359.77, ALogP 2.47, HBA 5, HBD 2, PSA 89.02, QED 0.5
Compound (SMILES): C/C(CC(=O)N(C(C)C)C(C)C)=N\NC(=O)COc1ccc(Br)cc1Br
InChIKey: JGMQGUHZNMECOW-FYJGNVAPSA-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 491.22, ALogP 4.12, HBA 4, HBD 1, PSA 71, QED 0.44