lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.N=c1n(Cc2ccccc2)c2ccccc2n1CC(O)COc1ccc(Cl)cc1Cl
InChIKey: OBGXZGAQYJHMLA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 442.35, ALogP 4.72, HBA 5, HBD 2, PSA 63.17, QED 0.44
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2nnc(SCC(=O)N3CCOCC3)s2)cc1
InChIKey: KWLHWHICKABBEW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 422.53, ALogP 2.53, HBA 8, HBD 1, PSA 93.65, QED 0.54
Compound (SMILES): COc1ccc(/C=C2\NC(=S)N(CCCn3ccnc3)C2=O)cc1
InChIKey: BSLDJRWUBBOFPM-PTNGSMBKSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  70600 nM (pChEMBL 4.151000022888184)
Descriptors: MW 342.42, ALogP 2.04, HBA 5, HBD 1, PSA 59.39, QED 0.64
Compound (SMILES): O=C(Cn1ncc2c1-c1ccccc1OC2)N1CCN(c2ccccn2)CC1
InChIKey: AAJJHYDKLWTJCD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.43, ALogP 2.19, HBA 6, HBD 0, PSA 63.49, QED 0.7
Compound (SMILES): COc1ccc(CNC(=O)COC(=O)Cc2ccc(Cl)cc2Cl)cc1
InChIKey: YYOCLLREEJNSSS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.24, ALogP 3.4, HBA 4, HBD 1, PSA 64.63, QED 0.75
Compound (SMILES): Cc1cc2nc(-c3ccc(SCC(=O)Nc4ccc(S(=O)(=O)NC5CC5)cc4)nc3)[nH]c2cc1C
InChIKey: MJJZLSVPCYSHOE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 507.64, ALogP 4.41, HBA 6, HBD 3, PSA 116.84, QED 0.3
Compound (SMILES): CCCN(CCO)Cc1ccc(F)c(Br)c1
InChIKey: UHYCIVZZCRRYBX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 290.18, ALogP 2.79, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)C(c2ccccc2)N(C)C)cc1Cl
InChIKey: VZRHZZJQPVOEMN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.81, ALogP 3.89, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CCCC(=O)Nc1nc2ccc3nc(C)sc3c2s1
InChIKey: UOMQKWRCJQBGPL-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 291.4, ALogP 3.95, HBA 5, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): O=C(CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)N1CCc2ccccc21
InChIKey: FGKAGTYQSDYKHX-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 448.55, ALogP 3.13, HBA 8, HBD 1, PSA 83.48, QED 0.58
Compound (SMILES): CC(C)S(=O)(=O)c1csc(C(=O)Nc2ccc(F)cc2)c1N
InChIKey: VERYOEOUKLEWHD-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.42, ALogP 2.9, HBA 5, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): COc1ccc(-n2nnnc2/C=C\Nc2ccccc2C(=O)c2ccccc2)cc1
InChIKey: GWOHEBLWGBICRF-NXVVXOECSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.44, ALogP 3.98, HBA 7, HBD 1, PSA 81.93, QED 0.48
Compound (SMILES): Cc1sc(NC(=O)c2ccco2)c(C(c2ccncc2)N2CCOCC2)c1C
InChIKey: YAOMJGCWLVWMNH-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 397.5, ALogP 4.03, HBA 6, HBD 1, PSA 67.6, QED 0.7
Compound (SMILES): Cc1ccc2nc(N(CCCN(C)C)C(=O)COc3ccc(Cl)cc3)sc2c1.Cl
InChIKey: YRZCVEDZSAWNLY-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54653 nM (pChEMBL 4.26200008392334)
Descriptors: MW 417.96, ALogP 4.62, HBA 5, HBD 0, PSA 45.67, QED 0.54
Compound (SMILES): Cc1csc(NC(=O)CN2CCCCCC2)n1.O=C(O)C(=O)O
InChIKey: PNQYBGPFCLSGPK-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 253.37, ALogP 2.27, HBA 4, HBD 1, PSA 45.23, QED 0.9
Compound (SMILES): CC1=C(C#N)C(=O)N(C2CCS(=O)(=O)C2)C(=O)/C1=C\c1ccco1
InChIKey: RLIKEYUWGBTXJO-QPEQYQDCSA-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 = 9976.3 nM (pChEMBL 5)
Descriptors: MW 346.36, ALogP 1.06, HBA 6, HBD 0, PSA 108.45, QED 0.59
Compound (SMILES): Br.N=c1n(CC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2n1Cc1ccccc1
InChIKey: GQMGMNBIQJOBLX-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 386.41, ALogP 3.76, HBA 6, HBD 1, PSA 93.92, QED 0.31
Compound (SMILES): CCc1ccc(OCC(=O)NC(N=C(S)Nc2ccccc2C)C(Cl)(Cl)Cl)cc1
InChIKey: OHBSDIPNSYNJJI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 474.84, ALogP 5.15, HBA 3, HBD 3, PSA 62.72, QED 0.23
Compound (SMILES): S=C(NCc1ccco1)Nc1ccc(Cl)cc1Cl
InChIKey: KSXAHMHXIHFFQH-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 301.2, ALogP 4.07, HBA 2, HBD 2, PSA 37.2, QED 0.84
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Cn2cnc3ccccc3c2=O)c1
InChIKey: HAFAQMHJCTXHPP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 448.5, ALogP 2.86, HBA 6, HBD 1, PSA 101.37, QED 0.49
Compound (SMILES): c1ccc(-c2ccc(OCCOCCn3cncn3)cc2)cc1
InChIKey: MQBRUMAHHACPGI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 309.37, ALogP 3.04, HBA 5, HBD 0, PSA 49.17, QED 0.6
Compound (SMILES): CC1CCC(NC(=O)CN2C(=O)C3CCCN3c3ncc(Cl)cc32)CC1
InChIKey: IFTGTOYRNNATML-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.89, ALogP 2.75, HBA 4, HBD 1, PSA 65.54, QED 0.88
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(NCC2CCCO2)c([N+](=O)[O-])c1
InChIKey: KTZCINDIYXXIHX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 341.37, ALogP 3.44, HBA 5, HBD 2, PSA 93.5, QED 0.62
Compound (SMILES): COC(=O)c1ccc(CSc2nnc(NC(=O)c3cc4c(s3)CCCC4)s2)cc1
InChIKey: JEHYSPSCDUEQJZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 445.59, ALogP 4.81, HBA 8, HBD 1, PSA 81.18, QED 0.33
Compound (SMILES): CCn1c(C)nc2cc(C(=O)NNC(=S)NC(=O)c3ccccc3)ccc21
InChIKey: FVOYXAPBGSTMDV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.46, ALogP 2.31, HBA 5, HBD 3, PSA 88.05, QED 0.48
Compound (SMILES): Cc1ccccc1NC(=O)CSc1ccncc1
InChIKey: QIJRGPPWVWPULN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 258.35, ALogP 3.12, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): COC(=O)c1cccc(Nc2nc3ccccc3nc2C)c1
InChIKey: GYACLAKONSJCGM-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.33, ALogP 3.47, HBA 5, HBD 1, PSA 64.11, QED 0.75
Compound (SMILES): O=C(CCCc1ccccc1)c1ccccc1
InChIKey: GBUMEGLMTNAXOM-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 224.3, ALogP 3.89, HBA 1, HBD 0, PSA 17.07, QED 0.7
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1cccc(O)c1)C1=C(C2)C(=O)CC(C)(C)C1
InChIKey: SORQJVXVJYVHSM-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 365.47, ALogP 4.89, HBA 4, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): CCCN(CCC)c1nc(N)nc(-c2cc(Cl)ccc2OC)n1
InChIKey: QPNWPFVICLCAAX-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 335.84, ALogP 3.41, HBA 6, HBD 1, PSA 77.16, QED 0.84
Compound (SMILES): O=C(NNC(=S)NC(=O)c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: QANINOCQQWLTML-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.25, ALogP 2.31, HBA 5, HBD 3, PSA 113.37, QED 0.4
Compound (SMILES): COc1ccc2c(c1)cc1n2CCN2CCCN=C12.Cl
InChIKey: FAXLXEBWCQWGMF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 255.32, ALogP 2.12, HBA 4, HBD 0, PSA 29.76, QED 0.78
Compound (SMILES): CCOc1ccccc1N1C(=O)NC(=O)/C(=C\Nc2ccc(N(CC)CC)cc2)C1=O
InChIKey: MYOZOPXTSIPVMP-OBGWFSINSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 422.49, ALogP 3.51, HBA 6, HBD 2, PSA 90.98, QED 0.5
Compound (SMILES): COC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1ccco1
InChIKey: VKLUQCLMLWOQOE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 345.35, ALogP 4.19, HBA 5, HBD 1, PSA 68.54, QED 0.72
Compound (SMILES): O=C(NCc1ccccc1)Nc1cccn(Cc2ccccc2Cl)c1=O
InChIKey: RCNGVTVHKLPPJQ-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 367.84, ALogP 3.87, HBA 3, HBD 2, PSA 63.13, QED 0.72
Compound (SMILES): CCC(Oc1ccccc1)C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: BJQZFWVUWUUMQV-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 307.33, ALogP 2.85, HBA 6, HBD 1, PSA 94.36, QED 0.65
Compound (SMILES): CCOC(=O)C1=CN(c2cccc(F)c2)C=C(C(=O)OCC)C1c1cc(OC)c(O)c([N+](=O)[O-])c1
InChIKey: LDGNVSYTILRGDO-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 486.45, ALogP 3.95, HBA 9, HBD 1, PSA 128.44, QED 0.33
Compound (SMILES): O=C(CSc1nc(O)c(Cc2ccccc2)c(O)n1)Nc1ccccc1
InChIKey: OBBIKVAJNYZMOC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 367.43, ALogP 3.21, HBA 6, HBD 3, PSA 95.34, QED 0.46
Compound (SMILES): O=C(COC(=O)c1ccc(-c2cnc3ccccc3n2)cc1)c1ccccc1
InChIKey: YHVLVNAVHNVHSU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.39, ALogP 4.34, HBA 5, HBD 0, PSA 69.15, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cccc3ncccc23)cc1
InChIKey: RHSGOMCGIGMUBD-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 304.39, ALogP 4.78, HBA 2, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)CCc2nc(C3=CCN(C)CC3)no2)CC1
InChIKey: HPWXXIQQCNGKLV-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 391.47, ALogP 1.46, HBA 7, HBD 1, PSA 100.8, QED 0.78
Compound (SMILES): O=C(Cn1cnc2ccccc21)Nc1cccc([N+](=O)[O-])c1
InChIKey: ONERNRLTUVTLQG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 296.29, ALogP 2.58, HBA 5, HBD 1, PSA 90.06, QED 0.59
Compound (SMILES): Cc1ccc(O)c(-c2cc(-c3ccc(F)cc3)no2)c1
InChIKey: MZLONDGTDQSWHL-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 269.28, ALogP 4.16, HBA 3, HBD 1, PSA 46.26, QED 0.76
Compound (SMILES): Cc1cc(C)c2ccc(NN)nc2c1O
InChIKey: YMOPKPJDBNRMRC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 203.25, ALogP 1.84, HBA 4, HBD 3, PSA 71.17, QED 0.49
Compound (SMILES): CCC(Sc1nc2ccsc2c(=O)n1Cc1ccc(C(=O)O)cc1)C(=O)Nc1ccc(C)c(Cl)c1
InChIKey: DWPKPKQLWJMISB-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  38600 nM (pChEMBL 4.413000106811523)
Descriptors: MW 528.06, ALogP 5.68, HBA 7, HBD 2, PSA 101.29, QED 0.23
Compound (SMILES): CNc1ccccc1C(C)(C)c1cc(-c2cccc(Br)c2)no1
InChIKey: QXOKSTGXTNUTRX-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 371.28, ALogP 5.47, HBA 3, HBD 1, PSA 38.06, QED 0.66
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)c1
InChIKey: CZOBWCJWJDVGIL-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 400.89, ALogP 4.7, HBA 3, HBD 2, PSA 75.27, QED 0.65
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3cccs3)n2Cc2ccccc2)c1C
InChIKey: WTNKCTZORYJOPM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 480.62, ALogP 5.15, HBA 8, HBD 1, PSA 89.87, QED 0.2
Compound (SMILES): Cc1ccc(-c2cnc(S)n2-c2ccccc2F)cc1
InChIKey: QDIUBSQFBVGNHN-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 284.36, ALogP 4.28, HBA 3, HBD 1, PSA 17.82, QED 0.7
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)OCCOc2ccccc2C)c1C
InChIKey: FGGMDJWJRPNTML-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 345.4, ALogP 3.35, HBA 5, HBD 1, PSA 77.62, QED 0.61
Compound (SMILES): COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCN(C2CCCCC2)CC1
InChIKey: QMKBNQSBQGDFHU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 477.4, ALogP 3.61, HBA 5, HBD 2, PSA 77.67, QED 0.64
Compound (SMILES): Cc1ccc(O)c(C(=O)c2cnc3onc(-c4ccc(F)cc4)c3c2)c1
InChIKey: LKXYQRHBORZNNI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.33, ALogP 4.27, HBA 5, HBD 1, PSA 76.22, QED 0.56
Compound (SMILES): CCOC(=O)c1sc(NC(=O)C2CC=CCC2C(=O)O)nc1C
InChIKey: WGCWCSLPWMAEIY-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 338.39, ALogP 2.23, HBA 6, HBD 2, PSA 105.59, QED 0.63
Compound (SMILES): COc1ccc2nc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)sc2c1
InChIKey: JJRFMJXCZDFNLL-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 380.43, ALogP 3.43, HBA 6, HBD 1, PSA 83.89, QED 0.75
Compound (SMILES): COc1ccc(CN2CCCC(C(=O)c3ccc(Cl)cc3)C2)cc1Cn1cccn1
InChIKey: JBYLARROVLVBPI-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 423.94, ALogP 4.69, HBA 5, HBD 0, PSA 47.36, QED 0.52
Compound (SMILES): COCCn1c(C)cc(C2=NN=C(Nc3ccccc3)SC2)c1C
InChIKey: MHFCLIYPOZOCGJ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Counter Screen for Luciferase-based Assay Positives. (Class of assay: confirmatory) [Related pubchem assays: 620, 618, 411 ]
Measurement: EC50  2490 nM (pChEMBL 5.604000091552734)
Descriptors: MW 342.47, ALogP 3.67, HBA 6, HBD 1, PSA 50.91, QED 0.9
Compound (SMILES): CNc1ccc2nc3ccccc3[n+](C)c2c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: CGKNQKTUUZILFY-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 20503 nM (pChEMBL 4.690000057220459)
Descriptors: MW 224.29, ALogP 2.25, HBA 2, HBD 1, PSA 28.8, QED 0.51
Compound (SMILES): CC(C)C(=O)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1
InChIKey: MLDSXJLFGSPORI-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 350.75, ALogP 5.02, HBA 3, HBD 1, PSA 55.13, QED 0.67
Compound (SMILES): Cc1ccc(N2CCN(CC(O)COc3cccc4ccccc34)CC2)cc1
InChIKey: LPYULKPFEZXRTH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 376.5, ALogP 3.71, HBA 4, HBD 1, PSA 35.94, QED 0.71
Compound (SMILES): CCC(=O)N1CCN(c2ccc(NC(=O)c3cc4ccccc4o3)cc2Cl)CC1
InChIKey: KRMPDWXANKFDBG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 411.89, ALogP 4.4, HBA 4, HBD 1, PSA 65.79, QED 0.69
Compound (SMILES): O=C(O)CCc1ccc(-c2ccccc2)n1NC(=O)c1ccco1
InChIKey: RWHHAKAEJQYHJF-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.34, ALogP 3.15, HBA 4, HBD 2, PSA 84.47, QED 0.73
Compound (SMILES): CCC(C(=O)NCc1ccc(F)cc1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N
InChIKey: KTRTVOCRCWEKDE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 459.5, ALogP 2.29, HBA 7, HBD 3, PSA 144.55, QED 0.45
Compound (SMILES): CCn1nc(C)c(CNC(=O)c2cc(COc3ccc(F)cc3Cl)on2)c1C
InChIKey: NZGMCNNTJNEOHA-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 406.85, ALogP 3.81, HBA 6, HBD 1, PSA 82.18, QED 0.64
Compound (SMILES): O=C1c2oc3ccccc3c(=O)c2C(c2cccnc2)N1Cc1ccco1
InChIKey: XGFYBBOJZHFEPF-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 358.35, ALogP 3.53, HBA 5, HBD 0, PSA 76.55, QED 0.56
Compound (SMILES): CC1(C(=O)N(CC(=O)NC2CCCC2)C2CCCC2)CC(=O)N=C2C=CC=CN21
InChIKey: RLWMYXFCBWQDAC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.51, ALogP 2.29, HBA 4, HBD 1, PSA 82.08, QED 0.77
Compound (SMILES): COc1cccc(NC(=O)c2oc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C)c1
InChIKey: CHVKXJLMLUWQJB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.48, ALogP 3.02, HBA 6, HBD 1, PSA 98.08, QED 0.67
Compound (SMILES): COc1cccc(-c2nccc(NCc3cnc(C)cn3)n2)c1
InChIKey: FTOGHBNAQJRVFK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 307.36, ALogP 2.86, HBA 6, HBD 1, PSA 72.82, QED 0.78
Compound (SMILES): COc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(C)=O)cc2)cc1Br
InChIKey: DACUMASOFVTGFY-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 465.33, ALogP 2.37, HBA 5, HBD 4, PSA 108.56, QED 0.41
Compound (SMILES): Clc1ccc(-c2nnc3sc(Cc4cccs4)nn23)cc1
InChIKey: JSEHQJJIJOMWNN-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Identification of Small Molecule Antagonists of Stat Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.84, ALogP 4.16, HBA 6, HBD 0, PSA 43.08, QED 0.57
Compound (SMILES): CCSc1nc(C2CC2)cc(-c2ccco2)c1C#N
InChIKey: XOPSNCJTERRGQF-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 270.36, ALogP 4.2, HBA 4, HBD 0, PSA 49.82, QED 0.78
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)c2cc3cc(Br)ccc3oc2=O)cc1
InChIKey: JQLBCXQLHUZBHY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 407.29, ALogP 4.51, HBA 4, HBD 0, PSA 64.35, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCC(C)CC4)nn3)c2)cc1OC
InChIKey: CLZHLELOJJSNKP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 468.58, ALogP 4.2, HBA 7, HBD 1, PSA 93.65, QED 0.56
Compound (SMILES): CCOc1ccc(Nc2oc(-c3cccc(Cl)c3)nc2C#N)cc1
InChIKey: DCDPLUUUGJASDJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.78, ALogP 5.01, HBA 5, HBD 1, PSA 71.08, QED 0.71
Compound (SMILES): CCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(C)c2n1
InChIKey: ACPAMUUXGJTFDV-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 315.76, ALogP 2.48, HBA 6, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): COc1ccccc1N=Nc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIKey: ISTFTATZQQNYEU-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.41, ALogP 6.17, HBA 4, HBD 1, PSA 62.63, QED 0.44
Compound (SMILES): CCSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C
InChIKey: XHCSDINFVFGFJY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 352.49, ALogP 2.38, HBA 6, HBD 0, PSA 68.09, QED 0.77
Compound (SMILES): O=C(CSC1=NCCS1)Nc1ccnc2ccccc12
InChIKey: TWOFHWRGBVXPPX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 303.41, ALogP 3.01, HBA 5, HBD 1, PSA 54.35, QED 0.95
Compound (SMILES): O=C(NC1CC1)c1cnc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2c1O
InChIKey: NQPMFVAONPKAOF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 451.43, ALogP 3.65, HBA 5, HBD 3, PSA 108.39, QED 0.55
Compound (SMILES): Cc1ccccc1-n1nnnc1SCc1ncc(-c2ccccc2)o1
InChIKey: UYXWWZAGGVYOIS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.42, ALogP 3.92, HBA 7, HBD 0, PSA 69.63, QED 0.51
Compound (SMILES): CCC(=O)c1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)c(F)c1
InChIKey: FFYJZDYSOUIIGH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 419.29, ALogP 4.14, HBA 3, HBD 0, PSA 40.62, QED 0.7
Compound (SMILES): Cc1ccc2[nH]cc(CCNC(=O)Nc3ccccc3)c2c1
InChIKey: RBJFGCYDLLDAEC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 293.37, ALogP 3.84, HBA 1, HBD 3, PSA 56.92, QED 0.67
Compound (SMILES): O=C(COc1ccc(Br)cc1Br)NC(=S)Nc1cccc(CO)c1
InChIKey: RCAXOGAKRIRKAQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 474.17, ALogP 3.6, HBA 4, HBD 3, PSA 70.59, QED 0.58
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(Cl)c2)cc1
InChIKey: LNSQKTICTVMJHW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 398.85, ALogP 5.22, HBA 4, HBD 2, PSA 80.57, QED 0.6
Compound (SMILES): CC1CC/C(=C\c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccc2c(c1)OCO2
InChIKey: VKCHMLVEDVFTTP-YPOGWSRFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 376.41, ALogP 4.61, HBA 5, HBD 0, PSA 53.99, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CSc2ccc(-c3ccco3)nn2)cc1
InChIKey: KPVNCPNGBSWHME-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  35871 nM (pChEMBL 4.445000171661377)
Descriptors: MW 368.42, ALogP 3.43, HBA 6, HBD 2, PSA 97.12, QED 0.65
Compound (SMILES): CN1CCN(c2ccnc(-c3cccc(NS(C)(=O)=O)c3)n2)CC1
InChIKey: DJNILIVSIUPKPD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.44, ALogP 1.27, HBA 6, HBD 1, PSA 78.43, QED 0.9
Compound (SMILES): O=C1C(=Cc2ccc(Br)o2)C(=O)c2ccccc21
InChIKey: RSYMXQPQWJUWGI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 303.11, ALogP 3.5, HBA 3, HBD 0, PSA 47.28, QED 0.6
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1nc2ccccc2[nH]1
InChIKey: ZKUBPEFOSUUCFE-HNNXBMFYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  11100 nM (pChEMBL 4.954999923706055)
Descriptors: MW 404.88, ALogP 4.35, HBA 5, HBD 2, PSA 100.92, QED 0.45
Compound (SMILES): Cn1c(S)nnc1-c1ccc(C(C)(C)C)cc1
InChIKey: WBHKPLKLHZOBRB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 247.37, ALogP 3.07, HBA 4, HBD 1, PSA 30.71, QED 0.79
Compound (SMILES): COc1cc(N2CCCC2)c(OC)cc1/C=C(/C#N)c1cccc(F)c1
InChIKey: LTMGWXRHZPWXLV-YVLHZVERSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.41, ALogP 4.51, HBA 4, HBD 0, PSA 45.49, QED 0.59
Compound (SMILES): CC(C)(C)C1=Nn2c(nnc2-c2[nH]nc3c2CCC3)SC1
InChIKey: GIZWZZKWNAZVAX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 302.41, ALogP 2.51, HBA 6, HBD 1, PSA 71.75, QED 0.88
Compound (SMILES): O=c1c2c(n3nnnc3n1Cc1ccccc1)-c1ccccc1CC21CCCC1
InChIKey: STEPKYNRQJONAV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.46, ALogP 3.37, HBA 6, HBD 0, PSA 65.08, QED 0.53
Compound (SMILES): COc1cccc(-c2nc(C[S+]([O-])CC(=O)NCc3ccccc3Cl)c(C)o2)c1
InChIKey: YXNVMQSZIZAJIX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 432.93, ALogP 3.88, HBA 5, HBD 1, PSA 87.42, QED 0.55