lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCN(C)C1=CC2=CC(=C(C#N)C#N)CCC2CC1
InChIKey: AVEFSPOGHCMTSQ-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 281.4, ALogP 4.08, HBA 3, HBD 0, PSA 50.82, QED 0.73
Compound (SMILES): COc1ccc(CNC(=O)C2CCN(c3nnc(-n4cccc4CNc4ccc(C)cc4)s3)CC2)c(OC)c1
InChIKey: MSUVLAQIXBYPPO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 546.7, ALogP 4.8, HBA 9, HBD 2, PSA 93.54, QED 0.3
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)sc2c1
InChIKey: GRAYZGBSHBDAFN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 428.47, ALogP 3.69, HBA 8, HBD 1, PSA 106.83, QED 0.47
Compound (SMILES): CCCCn1cc[n+](-c2nc3c([N+](=O)[O-])cccc3n2C)c1.[I-]
InChIKey: TUVRQVZPKSNXJS-UHFFFAOYSA-M
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2030, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 300.34, ALogP 2.36, HBA 5, HBD 0, PSA 69.77, QED 0.41
Compound (SMILES): Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)NCc1cccnc1
InChIKey: QUVFCUFFTTYOQH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 399.45, ALogP 3.26, HBA 4, HBD 2, PSA 88.16, QED 0.67
Compound (SMILES): CN(C1=NC(=O)C(CC(=O)Nc2ccc(Br)cc2)S1)c1ccc(O)cc1
InChIKey: GUVYFAHTUWJAQV-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 434.32, ALogP 3.62, HBA 5, HBD 2, PSA 82, QED 0.77
Compound (SMILES): COc1cc(C(CCN2CCCCC2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc(OC)c1OC
InChIKey: VBFWTUJPDMIBLF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 573.69, ALogP 6.51, HBA 8, HBD 0, PSA 79.6, QED 0.19
Compound (SMILES): COC(=O)c1c(NC(=O)C2CCC2)sc(C(=O)N(C)C)c1C
InChIKey: KDIBFNXDHHSVKD-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 324.4, ALogP 2.28, HBA 5, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): c1ccc(C2[C@H]3CN(Cc4cccnc4)[C@H](c4ccccc4)C34CC2(c2cccnc2)C4)cc1
InChIKey: NUJHFKHMMFVVEU-JWNZYNCUSA-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 443.59, ALogP 6.17, HBA 3, HBD 0, PSA 29.02, QED 0.37
Compound (SMILES): O=C(Nc1cccc(O)c1)c1cc(-c2ccc3c(c2)OCO3)on1
InChIKey: FWMVEZZMCWIMNV-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 324.29, ALogP 3.03, HBA 6, HBD 2, PSA 93.82, QED 0.77
Compound (SMILES): CC(C)C(=O)Nc1ccc(N2CCCC2)c(Cl)c1
InChIKey: STIVEECRYCRMTE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 266.77, ALogP 3.53, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): C=CCSc1nnc(NC(=O)CSc2ccccn2)s1
InChIKey: CTYVAXHEHSTSAN-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 324.46, ALogP 2.94, HBA 7, HBD 1, PSA 67.77, QED 0.48
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@H](C(=O)NCc2cccs2)C(C)C)c1
InChIKey: QQQBTHCVAVDLCV-KRWDZBQOSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 376.48, ALogP 2.84, HBA 5, HBD 2, PSA 76.66, QED 0.74
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: GZOCBTZAJPLEQR-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  6630 nM (pChEMBL 5.177999973297119)
Descriptors: MW 385.45, ALogP 1.67, HBA 4, HBD 3, PSA 122.12, QED 0.44
Compound (SMILES): CC1(OC(=O)c2cccs2)C(=O)C=C2C=C(C3CC3)OC=C2C1=O
InChIKey: NRPGJRMUSNZFHL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 342.37, ALogP 2.95, HBA 6, HBD 0, PSA 69.67, QED 0.62
Compound (SMILES): Cc1ccc(Oc2nc3ccccc3n3c(C)nnc23)cc1
InChIKey: DQAGPXQHBAXESW-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 290.33, ALogP 3.69, HBA 5, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): COc1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)c(OC)c1
InChIKey: NZHCFKTUYOZTCO-GZTJUZNOSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 322.36, ALogP 3.51, HBA 4, HBD 0, PSA 51.13, QED 0.81
Compound (SMILES): CCOC(=O)c1c(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)sc(C)c1C
InChIKey: FGRRWKJKTCQMOG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 433.51, ALogP 3.66, HBA 7, HBD 1, PSA 100.98, QED 0.55
Compound (SMILES): COC(=O)C1=C(C)N(CCc2ccc(OC)c(OC)c2)C(=O)/C1=C\c1ccc(O)cc1
InChIKey: QFDBCKLUVVNRFS-UYRXBGFRSA-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 423.47, ALogP 3.32, HBA 6, HBD 1, PSA 85.3, QED 0.54
Compound (SMILES): O=C(Nc1nnc(-c2ccncc2)s1)C1CCCO1
InChIKey: TVKQNDWESSIEFC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 276.32, ALogP 1.72, HBA 6, HBD 1, PSA 77, QED 0.92
Compound (SMILES): CCC(C)c1ccccc1NC(=O)CN1CCN(C/C=C/c2ccccc2)CC1
InChIKey: NKULTDJEEGUCFR-FMIVXFBMSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 391.56, ALogP 4.47, HBA 3, HBD 1, PSA 35.58, QED 0.72
Compound (SMILES): Cc1ccc(CSc2nnc3ccc(-c4ccncc4)nn23)cc1
InChIKey: NSWIGERSLKGKLM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 333.42, ALogP 3.79, HBA 6, HBD 0, PSA 55.97, QED 0.53
Compound (SMILES): Oc1c(C(c2ccco2)N2CCC(Cc3ccccc3)CC2)sc2ncnn12
InChIKey: YMELEISHTHTXSF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.5, ALogP 4.13, HBA 7, HBD 1, PSA 66.8, QED 0.55
Compound (SMILES): CCN1CCN(Cc2cc(Br)cc(Br)c2O)CC1
InChIKey: WZCBGCQORJMSOR-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 378.11, ALogP 3.05, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): CCOCCn1c(CN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: LGJHDEVXTWFMAY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 337.38, ALogP -0.71, HBA 8, HBD 1, PSA 94.38, QED 0.7
Compound (SMILES): CCn1c2ccccc2c2nnc(SCC(N)=O)nc21
InChIKey: JWRFICDFCDABPR-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 287.35, ALogP 1.58, HBA 6, HBD 1, PSA 86.69, QED 0.74
Compound (SMILES): O=C(c1ccc(F)cc1)c1c[nH]c(C(=O)NCc2ccco2)c1
InChIKey: NNYZQMQORPDXSM-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 312.3, ALogP 2.91, HBA 3, HBD 2, PSA 75.1, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)CC(=O)NCCC2=CCCCC2)cc1C
InChIKey: JEFUSMKYNNQLPP-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 380.51, ALogP 2.63, HBA 4, HBD 1, PSA 75.71, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)CSC2=O)cc1
InChIKey: DDLJLLIWGNDQCM-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 264.31, ALogP 1.63, HBA 4, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): Cc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)c(C)c1
InChIKey: AFALCLVYXLQWLF-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 338.41, ALogP 4.43, HBA 4, HBD 0, PSA 63.45, QED 0.47
Compound (SMILES): CC1(C)Cc2c(C#N)c(N3CCCC3)nc(-c3ccco3)c2CO1
InChIKey: SMQGOCGWXXHCPA-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.4, ALogP 3.66, HBA 5, HBD 0, PSA 62.29, QED 0.84
Compound (SMILES): CCCCC(=O)NC(=S)Nc1ccccc1N1CCCCC1
InChIKey: HOWUELODSAXZIY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.47, ALogP 3.68, HBA 3, HBD 2, PSA 44.37, QED 0.81
Compound (SMILES): CN(NC(=O)NN)c1ncc(C(F)(F)F)cc1Cl
InChIKey: OXFUKJJHBDTOOT-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 = 19800.3 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.64, ALogP 1.28, HBA 4, HBD 3, PSA 83.28, QED 0.43
Compound (SMILES): CCOC(=O)Oc1ccc2c(=O)c(Oc3cc(C)cc(C)c3)coc2c1
InChIKey: NCUMFZIHWAOPGJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 354.36, ALogP 4.74, HBA 6, HBD 0, PSA 74.97, QED 0.5
Compound (SMILES): O=c1c2cccnc2[nH]c(=S)n1Cc1ccccc1
InChIKey: FEDNXGYKZBQYBN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 269.33, ALogP 2.5, HBA 4, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): COc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2c(C)nn(C)c2C)cc1
InChIKey: WZOLZYPVLLCTFG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 486.55, ALogP 2.29, HBA 8, HBD 1, PSA 111.99, QED 0.52
Compound (SMILES): Cc1cccnc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1
InChIKey: ALSDGUZYQVIOGG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 428.51, ALogP 2.31, HBA 5, HBD 2, PSA 108.47, QED 0.78
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CCS(=O)(=O)c3ccccc3)cc2)n1
InChIKey: NXHJOQGDWJYRKQ-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 460.54, ALogP 2.39, HBA 7, HBD 2, PSA 135.19, QED 0.53
Compound (SMILES): Cc1cc(C)n2c(SCC(=O)Nc3ccccc3C#N)nnc2n1
InChIKey: XTEUBUXGHMLEPC-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 338.4, ALogP 2.34, HBA 7, HBD 1, PSA 95.97, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)C2(C(=O)Nc3ccc(C(C)C)cc3)CC2)cc1
InChIKey: SGPASLAKNYIEDF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 357.48, ALogP 4.06, HBA 3, HBD 1, PSA 63.24, QED 0.88
Compound (SMILES): NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1
InChIKey: UUBSWHIZOFRMTQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 296.21, ALogP 2.11, HBA 5, HBD 1, PSA 86.42, QED 0.78
Compound (SMILES): CCOc1ccc(OCC)c2sc(C)nc12
InChIKey: GBPUTVPNKOQBPQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 237.32, ALogP 3.4, HBA 4, HBD 0, PSA 31.35, QED 0.82
Compound (SMILES): COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Br)ccc1NC(=O)c1ccco1
InChIKey: KUXDRMBOFDCYMQ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 460.24, ALogP 4.46, HBA 6, HBD 2, PSA 123.71, QED 0.41
Compound (SMILES): CC(C)c1nnc(NC(=O)c2cc3cc(Br)ccc3oc2=O)s1
InChIKey: OZIGYBKTEGKGBE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.25, ALogP 3.78, HBA 6, HBD 1, PSA 85.09, QED 0.68
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4cccc5ccccc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: LDQANAPODMVQGB-VSQVDDDNSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 637.78, ALogP 6.49, HBA 5, HBD 0, PSA 71.85, QED 0.19
Compound (SMILES): Cc1c(NC(=O)c2cc3c(s2)-c2ccccc2OC3)cccc1[N+](=O)[O-]
InChIKey: GYKZBSNPFPOHPQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.4, ALogP 4.78, HBA 5, HBD 1, PSA 81.47, QED 0.53
Compound (SMILES): Cc1nn(CCOc2ccccc2)c(=O)n1-c1ccc(F)cc1
InChIKey: FVZHMIOZVKAPDI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 313.33, ALogP 2.56, HBA 5, HBD 0, PSA 49.05, QED 0.73
Compound (SMILES): Cc1csc2ncc(C(=O)NCc3ccccc3Cl)c(=O)n12
InChIKey: CLBNIMBTCCNZAI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 333.8, ALogP 2.65, HBA 5, HBD 1, PSA 63.47, QED 0.8
Compound (SMILES): O=C(c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N1CCOCC1
InChIKey: MELMOSUPGIMFQU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 377.33, ALogP 2.28, HBA 6, HBD 0, PSA 72.62, QED 0.69
Compound (SMILES): O=C(OCc1ccccc1)c1cccc(-c2nnn(Cc3ccccc3)n2)c1
InChIKey: HMPNMTISHHZSDK-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 370.41, ALogP 3.75, HBA 6, HBD 0, PSA 69.9, QED 0.48
Compound (SMILES): CCOc1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)OC)CCCC3)cc1
InChIKey: XUCPDBRYUZZZIK-JLHYYAGUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 385.49, ALogP 4.46, HBA 5, HBD 1, PSA 64.63, QED 0.59
Compound (SMILES): COC(=O)c1ccc(-c2ccc(Cl)cc2)nc1C
InChIKey: OOEFUVBZCSVRNB-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 82500 nM (pChEMBL 4.079999923706055)
Descriptors: MW 261.71, ALogP 3.5, HBA 3, HBD 0, PSA 39.19, QED 0.78
Compound (SMILES): CS(=O)(=O)N(Cc1cccc(CN(C(C(=O)O)c2ccccc2)S(C)(=O)=O)c1)C(C(=O)O)c1ccccc1
InChIKey: HJAVDHDKTPPLOM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 560.65, ALogP 2.86, HBA 6, HBD 2, PSA 149.36, QED 0.34
Compound (SMILES): CCCC(=O)Nc1ccc(-c2nc3cc(C)ccc3o2)cc1
InChIKey: KKLIRGYHEBRBGG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 294.35, ALogP 4.54, HBA 3, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): CN(C)n1cccc1/C=C(\C#N)S(=O)(=O)c1cccc(Cl)c1
InChIKey: XOMQSGOXBBKLIQ-XNTDXEJSSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 335.82, ALogP 2.68, HBA 5, HBD 0, PSA 66.1, QED 0.81
Compound (SMILES): O=C(O)C1Oc2cc3ccccc3cc2O1
InChIKey: VVXREWCOUSRUAO-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 8440 nM (pChEMBL 5.070000171661377)
Descriptors: MW 216.19, ALogP 2.02, HBA 3, HBD 1, PSA 55.76, QED 0.79
Compound (SMILES): CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CCN(CC(C)C)CC2)N=5)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: AZFBLLCNOQPJGJ-DVAZEERGSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 847.02, ALogP 4.75, HBA 14, HBD 5, PSA 209.04, QED 0.21
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)C(=O)NCC(c1ccco1)S(=O)(=O)c1ccccc1
InChIKey: SKLOCXOBSGFXOB-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 460.94, ALogP 2.92, HBA 5, HBD 2, PSA 105.48, QED 0.5
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1nnc(S(=O)(=O)N2CCCC2)s1
InChIKey: MWLNWYMENBLJGW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 382.47, ALogP 1.65, HBA 7, HBD 1, PSA 101.49, QED 0.76
Compound (SMILES): CCC1Oc2ccc(C)cc2N(CC(=O)NCc2cc(OC)ccc2OC)C1=O
InChIKey: ZNZMUYAVASRZMZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 398.46, ALogP 2.83, HBA 5, HBD 1, PSA 77.1, QED 0.78
Compound (SMILES): O=C1OC2(c3ccccc31)c1cc(I)c(O)c(I)c1Oc1c2cc(I)c(O)c1I
InChIKey: OALHHIHQOFIMEF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 835.89, ALogP 6.08, HBA 5, HBD 2, PSA 75.99, QED 0.21
Compound (SMILES): O=C(NC(=S)Nc1cccc(Cl)c1Cl)C1CC1
InChIKey: WCQVLISTZJPTJV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 289.19, ALogP 3.22, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): C=CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1cc(Br)ccc1O
InChIKey: IWUBHPIAUAZYPF-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 459.37, ALogP 4.01, HBA 6, HBD 2, PSA 80.04, QED 0.39
Compound (SMILES): CSC(=O)NC12CC3CC(CC(C)(C3)C1)C2
InChIKey: BENFVQWFMSYJSQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 239.38, ALogP 3.42, HBA 2, HBD 1, PSA 29.1, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)CSc2n[nH]c(-c3ccccn3)n2)cc1
InChIKey: LQQJBVAZAYPBQC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.4, ALogP 2.61, HBA 6, HBD 2, PSA 92.79, QED 0.67
Compound (SMILES): COc1cccc(NC(=O)/C(C#N)=C/c2c(C)n(Cc3ccccc3)c3ccccc23)c1
InChIKey: CNQKRQDSAXBNKV-RCCKNPSSSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 421.5, ALogP 5.55, HBA 4, HBD 1, PSA 67.05, QED 0.33
Compound (SMILES): Cc1ccc(-n2nc3cc(C)c(N)cc3n2)cc1
InChIKey: WPWFGODZYVRBTJ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 238.29, ALogP 2.62, HBA 4, HBD 1, PSA 56.73, QED 0.66
Compound (SMILES): Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2scc(-c3cccs3)c2c1=O
InChIKey: SOUBHHITTGQVPZ-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 471.59, ALogP 3.86, HBA 9, HBD 1, PSA 82.45, QED 0.34
Compound (SMILES): O=C1C(Cc2ccccc2)NC(=S)N1c1ccccc1
InChIKey: HIDCDSHFIITFOM-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 = 31381.4 nM (pChEMBL 4.5)
Descriptors: MW 282.37, ALogP 2.52, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CCOc1ccc2nc(SCC(=O)NCc3ccco3)sc2c1
InChIKey: BHMMVHSMXBFAKW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 348.45, ALogP 3.7, HBA 6, HBD 1, PSA 64.36, QED 0.66
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Cl)c1ccccc1
InChIKey: VMOWKSMOSLOKOV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.26, ALogP 3.4, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): Cc1ccc(NS(=O)(=O)N2CCOCC2)cc1Cl
InChIKey: IJSIBWUPJMGYFX-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 290.77, ALogP 1.64, HBA 3, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2CO/N=C(\C)CCN2CCCCc3nc(C)c(C)cc32)cc1
InChIKey: TVSSYJBDUOSZDL-PYLKZTEQSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 555.72, ALogP 6.78, HBA 7, HBD 0, PSA 65.41, QED 0.16
Compound (SMILES): CCCn1c(SCC(=O)NCC2CCCO2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: CQHQKEUPUIMANL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.49, ALogP 0.23, HBA 9, HBD 1, PSA 100.15, QED 0.67
Compound (SMILES): COc1ccc(CCNC(=O)Cn2cc(S(=O)(=O)Cc3cccc(Cl)c3)c3ccccc32)cc1OC
InChIKey: HYGHERGGTDSOPM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 527.04, ALogP 4.64, HBA 6, HBD 1, PSA 86.63, QED 0.33
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cc5cccc(OC)c5o4)cc(OC)c3)cc2C(F)(F)F)CC1
InChIKey: JDJYWNRPLBNDBK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 610.63, ALogP 6.11, HBA 7, HBD 2, PSA 96.28, QED 0.24
Compound (SMILES): COc1ccccc1OC(=O)c1cc(Cl)nc2ccccc12
InChIKey: LSJXDAXOVGUNQV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.74, ALogP 4.12, HBA 4, HBD 0, PSA 48.42, QED 0.41
Compound (SMILES): O=C1CCC(O)CCN1CCSc1ccccc1
InChIKey: BIKGYNDBIAVRBG-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 265.38, ALogP 2.15, HBA 3, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): COc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N2CCCCC2)s1
InChIKey: HTCLRSKMTNQDCB-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 382.47, ALogP 1.97, HBA 7, HBD 1, PSA 101.49, QED 0.79
Compound (SMILES): O=C(NCCSc1c[nH]c2ccccc12)C1CC1
InChIKey: CRFDYYKQJZTYJU-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 8005 nM (pChEMBL 5.099999904632568)
Descriptors: MW 260.36, ALogP 2.79, HBA 2, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): O=c1oc2cc(OCc3nn[nH]n3)ccc2c2c1CCCC2
InChIKey: FMXFYVMITHQAPD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 298.3, ALogP 1.76, HBA 6, HBD 1, PSA 93.9, QED 0.74
Compound (SMILES): Cc1cc2c3c(c1C)C(=O)C(=O)N3C(C)(C)CC2C
InChIKey: FJDHGEBYIWEQTG-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.33, ALogP 3.12, HBA 2, HBD 0, PSA 37.38, QED 0.67
Compound (SMILES): CC1(C)C=C(c2ccc(C=O)s2)CC(C)(C)N1C=O
InChIKey: BNYKTHDTKNMYTJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 277.39, ALogP 3.36, HBA 3, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): CSc1nc2c(c(OC(=O)c3cccc(C)c3)n1)CCCC2
InChIKey: RREODOUCZKXJMJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.41, ALogP 3.6, HBA 5, HBD 0, PSA 52.08, QED 0.49
Compound (SMILES): COCCCNC(=O)Cn1nnc(-c2ccc(NC(=O)c3ccccc3OC)cc2)n1
InChIKey: UCJGDICUOMLMMD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 424.46, ALogP 1.75, HBA 8, HBD 2, PSA 120.26, QED 0.48
Compound (SMILES): Cc1ccc2nc(NS(C)(=O)=O)sc2c1
InChIKey: VZKONKADGOAYGR-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 242.32, ALogP 1.98, HBA 4, HBD 1, PSA 59.06, QED 0.88
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(NC(=O)Cc3ccccc3)cc2)CC1
InChIKey: PCYFCEWRJFYHJK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 373.48, ALogP 1.95, HBA 4, HBD 1, PSA 69.72, QED 0.87
Compound (SMILES): Cc1cccc(N2CCN(C(=S)c3ccc(-c4ccccc4[N+](=O)[O-])o3)CC2)c1
InChIKey: OWTWZYKWGCTZMB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.5, ALogP 4.66, HBA 5, HBD 0, PSA 62.76, QED 0.36
Compound (SMILES): CCOC(=O)c1cnc2c(Cl)cccc2c1NCCN1CCOCC1
InChIKey: HIOBZLAZCVYGTN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 363.85, ALogP 2.81, HBA 6, HBD 1, PSA 63.69, QED 0.8
Compound (SMILES): CCOC(=O)c1sc(N=C(S)n2cc(C)cn2)c(C(=O)OCC)c1C
InChIKey: SKTGXLHOBUJARO-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 381.48, ALogP 3.38, HBA 8, HBD 1, PSA 82.78, QED 0.37
Compound (SMILES): O=C1Nc2ccccc2C(O)(C(=O)NCc2ccco2)N1c1ccc(Cl)cc1
InChIKey: DMEMOPDHXIIVRV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 397.82, ALogP 3.45, HBA 4, HBD 3, PSA 94.81, QED 0.63