lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1c(C(Nc2cccc(C(F)(F)F)c2)c2ccncc2)ccc2cccnc12
InChIKey: UCIDUOPFFXWXFB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 6476 nM (pChEMBL 5.190000057220459)
Descriptors: MW 395.38, ALogP 5.56, HBA 4, HBD 2, PSA 58.04, QED 0.48
Compound (SMILES): CCc1c(C)c2cc(Cl)c(O)c(CN3CCCCC3)c2oc1=O
InChIKey: OUOQGRXLGNBUQE-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 335.83, ALogP 4.01, HBA 4, HBD 1, PSA 53.68, QED 0.86
Compound (SMILES): CCC(Oc1ccccc1)C(=O)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1
InChIKey: IKIHJVJWZYYSGE-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 389.41, ALogP 4.79, HBA 6, HBD 1, PSA 90.39, QED 0.49
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)c2cc(C(F)(F)F)nc3ccccc23)c(=O)n(Cc2ccccc2)c1=O
InChIKey: RMNQTQVBOHIKLD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 512.44, ALogP 2.78, HBA 9, HBD 1, PSA 126.28, QED 0.31
Compound (SMILES): CN(C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2C2CCCCC2)cc1
InChIKey: CKILCXCVCLCKBM-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 436.58, ALogP 4.7, HBA 6, HBD 1, PSA 67.23, QED 0.45
Compound (SMILES): CC(C)N(C(=O)Nc1ccc2nsnc2c1)C(C)C
InChIKey: KGGMLLZHZZVHJN-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 = 3971.6 nM (pChEMBL 5.400000095367432)
Descriptors: MW 278.38, ALogP 3.34, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C(c1ccc(O)c(O)c1)N1C(=N2)C(Nc2ccccc2)=Nc2ccccc21
InChIKey: NWCSVPLYCSMGDA-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 512.57, ALogP 6.39, HBA 8, HBD 3, PSA 98.27, QED 0.24
Compound (SMILES): CN1/C(=C/C(=O)c2nc(S(C)(=O)=O)ncc2Cl)C(C)(C)c2ccccc21
InChIKey: SMUCIPZRAXPYHT-OQLLNIDSSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 391.88, ALogP 3.03, HBA 6, HBD 0, PSA 80.23, QED 0.45
Compound (SMILES): O=C(CSc1ccc2ccccc2c1)NCCc1ccc(O)c(O)c1
InChIKey: GHZCKDRULRJZIA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 353.44, ALogP 3.7, HBA 4, HBD 3, PSA 69.56, QED 0.47
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)o1)c1ccc[nH]1
InChIKey: CGBBFACQKKWJSA-UHFFFAOYSA-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, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 275.29, ALogP 2.63, HBA 6, HBD 1, PSA 84.92, QED 0.57
Compound (SMILES): CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])C2=O)cc1
InChIKey: AOBLHCMYBCLMQH-OQLLNIDSSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 441.4, ALogP 2.68, HBA 8, HBD 1, PSA 137.31, QED 0.3
Compound (SMILES): COc1ncc2nc(C)c(=O)n(CCc3ccccc3)c2n1
InChIKey: SQOBIHKPKNFIPB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.33, ALogP 1.75, HBA 6, HBD 0, PSA 69.9, QED 0.73
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2c(Cl)ccc3nonc23)CC1
InChIKey: IVRFIEILCVIPFK-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 21213 nM (pChEMBL 4.670000076293945)
Descriptors: MW 373.82, ALogP 1.84, HBA 7, HBD 0, PSA 102.6, QED 0.75
Compound (SMILES): O=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c([N+](=O)[O-])ccc(O)c21
InChIKey: GJCHQJDEYFYWER-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 330.21, ALogP 1.69, HBA 8, HBD 2, PSA 160.88, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4cccc(C(=O)O)c4C)o3)C2=O)cc1C
InChIKey: QQYXAXXZZAJQGY-UUYOSTAYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  52830 nM (pChEMBL 4.2769999504089355)
Descriptors: MW 490.54, ALogP 5.25, HBA 6, HBD 2, PSA 116.92, QED 0.45
Compound (SMILES): Cc1ccc(NCc2ccc(O)c3ncccc23)cc1
InChIKey: PVBOZCBROHHDLB-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 264.33, ALogP 3.86, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): CN1CCN(c2ccnc(-c3ccccc3C(F)(F)F)n2)CC1
InChIKey: FIEWMDQEAPHSBE-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 322.33, ALogP 2.91, HBA 4, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): CCOc1ccc2nc(O)c(CN(CCO)C3(c4nnnn4C4CCCCC4)CCCCC3)cc2c1
InChIKey: FGXDPASLLXCEOD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 494.64, ALogP 4.48, HBA 9, HBD 2, PSA 109.42, QED 0.45
Compound (SMILES): Oc1nc(Nc2ccccc2)sc1/C=C1\C=Nc2ccccc21
InChIKey: XAKFGUJDOOSGLA-ZRDIBKRKSA-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 = 70500 nM (pChEMBL 4.150000095367432)
Descriptors: MW 319.39, ALogP 4.85, HBA 5, HBD 2, PSA 57.51, QED 0.73
Compound (SMILES): CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1
InChIKey: NIDHRUWVWOOWCL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 440.91, ALogP 4.29, HBA 4, HBD 2, PSA 95.16, QED 0.48
Compound (SMILES): COc1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1
InChIKey: JICZNRHKLQRCIO-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 269.26, ALogP 3.15, HBA 4, HBD 1, PSA 81.05, QED 0.58
Compound (SMILES): COc1ccc(CC2=CC(=O)c3ccccc3C2=O)cc1
InChIKey: HZDGZAXBWMQSSX-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  49748 nM (pChEMBL 4.302999973297119)
Descriptors: MW 278.31, ALogP 3.24, HBA 3, HBD 0, PSA 43.37, QED 0.87
Compound (SMILES): Cc1cc(N)n2ncc(-c3cccc(Br)c3)c2n1
InChIKey: ZICNUCDPXGCYHT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 303.16, ALogP 3.05, HBA 4, HBD 1, PSA 56.21, QED 0.75
Compound (SMILES): CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: ATFNUSPXCODRJQ-VXNXHJTFSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 489.66, ALogP 3.98, HBA 5, HBD 3, PSA 113.6, QED 0.37
Compound (SMILES): COc1ccc(N2C(=O)C(Cl)=C(N3CCN(Cc4ccccc4)CC3)C2=O)cc1
InChIKey: QAUBSZJYHZZHRQ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 8124 nM (pChEMBL 5.090000152587891)
Descriptors: MW 411.89, ALogP 2.84, HBA 5, HBD 0, PSA 53.09, QED 0.71
Compound (SMILES): COc1ccc(-n2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc1
InChIKey: CQMVPBRMNWFVTR-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 413.44, ALogP 3.69, HBA 7, HBD 2, PSA 108.2, QED 0.45
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1
InChIKey: DCLHRRNJOZJGKD-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Insulin reductase assay: Insulin reductase assay.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 417.93, ALogP 4.66, HBA 5, HBD 1, PSA 59, QED 0.63
Compound (SMILES): CCOC(=O)Nc1ccc(C(=O)Oc2ccccc2)c(O)c1
InChIKey: FAKOKJBRBSMSSZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 301.3, ALogP 3.18, HBA 5, HBD 2, PSA 84.86, QED 0.67
Compound (SMILES): CNCc1ccccc1Sc1ccc(O)c(O)c1.O=C(O)/C=C\C(=O)O
InChIKey: CFRDXVIPIQMLKR-BTJKTKAUSA-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 = 2505.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 261.35, ALogP 2.97, HBA 4, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): CC1CCCN(c2oc(-c3cccc4ccccc34)nc2C#N)C1
InChIKey: NRMQRLSNGIFTGK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 317.39, ALogP 4.6, HBA 4, HBD 0, PSA 53.06, QED 0.69
Compound (SMILES): CCc1c(C)c2ccc(O)c(CN(C)C)c2oc1=O
InChIKey: YZOBANKTZOTPAC-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 261.32, ALogP 2.43, HBA 4, HBD 1, PSA 53.68, QED 0.86
Compound (SMILES): COCCNC(=O)c1c(N)n(CCC(C)C)c2nc3ccccc3nc12
InChIKey: SXUNJBHDIOMXFY-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.44, ALogP 2.59, HBA 6, HBD 2, PSA 95.06, QED 0.64
Compound (SMILES): Cn1c(SCc2cc(=O)n3cc(Br)ccc3n2)nnc1C1COc2ccccc2O1
InChIKey: QGNQNNLGWIDQNM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 486.35, ALogP 3.39, HBA 9, HBD 0, PSA 83.54, QED 0.41
Compound (SMILES): Cc1csc(NC(=O)c2cc3c(s2)-c2ccccc2OC3)n1
InChIKey: WGXOCTJVYJTUPU-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 328.42, ALogP 4.32, HBA 5, HBD 1, PSA 51.22, QED 0.76
Compound (SMILES): FC(F)(F)c1nc2cc3nc4ccccc4nc3cc2[nH]1
InChIKey: VEVCWYBOXUICFH-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 288.23, ALogP 3.68, HBA 3, HBD 1, PSA 54.46, QED 0.5
Compound (SMILES): CN(C1=C(N2CCCCC2)C(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: GBYLGUKGHHCSMR-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 346.43, ALogP 3.9, HBA 4, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: UOPUHWXWLLBPFB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67522 nM (pChEMBL 4.171000003814697)
Descriptors: MW 255.27, ALogP 2.98, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): COc1ccc2cc3c(N)c(C(=O)N4CCCC4)sc3nc2c1
InChIKey: SFSHJGNPSPVNDM-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 327.41, ALogP 3.28, HBA 5, HBD 1, PSA 68.45, QED 0.78
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cccc(NC(=O)c2cccs2)c1
InChIKey: IUARPODBLMDRIG-MDZDMXLPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 393.42, ALogP 4.56, HBA 5, HBD 2, PSA 101.34, QED 0.36
Compound (SMILES): Cc1nc2ccccc2c(=O)n1NC(=O)c1c(O)c2c(n(CC(C)C)c1=O)CCCC2
InChIKey: PLUCTAKCMVOIKC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.49, ALogP 2.49, HBA 7, HBD 2, PSA 106.22, QED 0.67
Compound (SMILES): CCN(CC)C(=O)c1ccc(/C=C/c2c[nH]c3ccccc23)[n+](C)c1.[I-]
InChIKey: WSKBUSSKSHFBJK-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 334.44, ALogP 3.64, HBA 1, HBD 1, PSA 39.98, QED 0.71
Compound (SMILES): CCCCCCCc1ccc(-c2ccc(O)cc2)nc1
InChIKey: JZFVMTKUEHVOSZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 269.39, ALogP 4.97, HBA 2, HBD 1, PSA 33.12, QED 0.72
Compound (SMILES): COc1ccccc1NC(=O)N(Cc1ccco1)Cc1cc2ccc(C)c(C)c2nc1O
InChIKey: BAHDEIDCOGEAPT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 431.49, ALogP 5.39, HBA 5, HBD 2, PSA 87.83, QED 0.43
Compound (SMILES): Cn1c(C(=O)Nc2ccc3c(c2)OCCO3)cc2c(=O)n(C)c3ccccc3c21
InChIKey: PUEUBPOKIDQUMK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.41, ALogP 3.05, HBA 6, HBD 1, PSA 74.49, QED 0.57
Compound (SMILES): Clc1ccc(OCCSCc2nc3ccccc3[nH]2)cc1
InChIKey: TUCOUWWLEOPGOS-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  8174 nM (pChEMBL 5.0879998207092285)
Descriptors: MW 318.83, ALogP 4.53, HBA 3, HBD 1, PSA 37.91, QED 0.68
Compound (SMILES): Cc1cccc(Oc2c([N+](=O)[O-])c(=O)n(C)c3ccccc23)c1
InChIKey: NITOTNZPPAEAHZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.31, ALogP 3.55, HBA 5, HBD 0, PSA 74.37, QED 0.55
Compound (SMILES): O=C(c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12)N1CCN(c2ncccn2)CC1
InChIKey: ZGBDOUWUMKSJJF-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 481.56, ALogP 2.1, HBA 9, HBD 0, PSA 94.48, QED 0.43
Compound (SMILES): COC(=O)/C=C/CSC1=N/C(=C/c2ccc(-n3cncn3)cc2)C(=O)N1
InChIKey: GTIHJSDCSFRDLJ-DEAVOCJISA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 369.41, ALogP 1.56, HBA 8, HBD 1, PSA 98.47, QED 0.63
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1sc2c(c1C#N)CCC2
InChIKey: ZOFSDBUGBMYXCS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 349.42, ALogP 4.32, HBA 5, HBD 1, PSA 78.92, QED 0.76
Compound (SMILES): Cc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)o1
InChIKey: ATNOWKHZXUTJKM-VQHVLOKHSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 388.49, ALogP 2.75, HBA 4, HBD 0, PSA 70.83, QED 0.76
Compound (SMILES): O=C(c1ccccc1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: JMIHJEGISAXHQH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.38, ALogP 5.38, HBA 5, HBD 0, PSA 69.13, QED 0.4
Compound (SMILES): CCOC(=O)c1sc2nc3c(SCCC(=O)O)cc(C(=O)c4cc(OC)ccc4O)cn3c(=O)c2c1C
InChIKey: WBNVGVTYQBOUQG-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 542.59, ALogP 3.91, HBA 11, HBD 2, PSA 144.5, QED 0.18
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2CSC(=N)N)cc1.Cl
InChIKey: BGQGWDONCSPOBR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.44, ALogP 3.97, HBA 4, HBD 2, PSA 67.69, QED 0.56
Compound (SMILES): Br.Cc1ccc(Nc2nc(-c3c(C)nc4ccccn34)cs2)cc1
InChIKey: PJIXSLVITKYKTC-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 320.42, ALogP 4.82, HBA 5, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): C=CCSc1nnc(-c2cc3c(-c4ccccc4)nn(C)c3s2)n1C
InChIKey: IFYKGIQCQLTSLI-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 367.5, ALogP 4.38, HBA 7, HBD 0, PSA 48.53, QED 0.39
Compound (SMILES): CC1=NN(c2ccc(C)cc2C)C(=O)C1C(c1ccccc1)C1C(=O)N(c2ccc(C)cc2C)N=C1C
InChIKey: LJOKOQCZARJUNC-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 492.62, ALogP 6.08, HBA 4, HBD 0, PSA 65.34, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N2CN(Cc3ccco3)c3nc4ccccc4nc32)cc1
InChIKey: SAZDSSXYJMGVCH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.47, ALogP 3.4, HBA 7, HBD 0, PSA 88.77, QED 0.49
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)c1snnc1-c1ccccc1
InChIKey: GBVYDHSHLMCCLB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 320.37, ALogP 3.18, HBA 5, HBD 0, PSA 59.92, QED 0.7
Compound (SMILES): Cc1n[nH]c(O)c1C(c1ccc(-c2ccc(Cl)c(Cl)c2)o1)c1c(C)n[nH]c1O
InChIKey: OETSMWAIDPRSGQ-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 419.27, ALogP 4.91, HBA 5, HBD 4, PSA 110.96, QED 0.38
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4ccco4)cc3n2)cc1
InChIKey: KBGGOKIGTSIMGV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.36, ALogP 3.95, HBA 6, HBD 1, PSA 81.66, QED 0.53
Compound (SMILES): CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cc(Cl)ccc3Cl)C2C1
InChIKey: QVQWIHDOTPIENF-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 398.3, ALogP 3.74, HBA 5, HBD 1, PSA 100.63, QED 0.82
Compound (SMILES): CN(C)c1ncnc2c1N=C1CC(C)(C)CC(NCCCC(=O)O)=C1S2
InChIKey: WSFNMZBBWZWOCD-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 375.5, ALogP 3.21, HBA 7, HBD 2, PSA 90.71, QED 0.58
Compound (SMILES): Cc1ccc2nc(O)c(C=C3C(=O)NC(=S)NC3=O)cc2c1
InChIKey: WFRYZLFAFSGOJR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of SIRT1
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 313.34, ALogP 1.16, HBA 5, HBD 3, PSA 91.32, QED 0.42
Compound (SMILES): CCOC(=O)C(=Cc1cc(=O)c(OC)co1)C(=O)OCC
InChIKey: YLNOGMQGRHLDPV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 296.28, ALogP 1.16, HBA 7, HBD 0, PSA 92.04, QED 0.34
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(SC3CCCCC3)o2)C(=O)N1
InChIKey: FWKDJZICUNRHMG-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 320.37, ALogP 2.45, HBA 5, HBD 2, PSA 88.41, QED 0.66
Compound (SMILES): O=C(CCCCn1c(=O)[nH]c2ccccc2c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: AUZWCYVVRYTSST-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 474.48, ALogP 3.23, HBA 5, HBD 1, PSA 78.41, QED 0.56
Compound (SMILES): COc1ccc(C(=O)C2CCCN(C(=O)CCc3scnc3C)C2)c(C)c1
InChIKey: FSKJQKGRUXJWEJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 386.52, ALogP 3.82, HBA 5, HBD 0, PSA 59.5, QED 0.71
Compound (SMILES): Cc1cccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCCC2)c1
InChIKey: GDJMDNKIUMOLIR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.48, ALogP 3.58, HBA 6, HBD 0, PSA 86.95, QED 0.67
Compound (SMILES): Sc1nnc(CSc2nc3ccccc3s2)n1C1CCCCC1
InChIKey: LLPRUPUFKSSBQN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.55, ALogP 4.97, HBA 7, HBD 1, PSA 43.6, QED 0.53
Compound (SMILES): CCCc1c(C)nc2ccc(C(=O)O)cc2c1S
InChIKey: GLXNVODYOHCEND-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.35, ALogP 3.48, HBA 3, HBD 2, PSA 50.19, QED 0.83
Compound (SMILES): Oc1c(C(Nc2cccc(C(F)(F)F)c2)c2ccncc2)ccc2cccnc12
InChIKey: UCIDUOPFFXWXFB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  8758 nM (pChEMBL 5.058000087738037)
Descriptors: MW 395.38, ALogP 5.56, HBA 4, HBD 2, PSA 58.04, QED 0.48
Compound (SMILES): CCc1c(C)c2cc(Cl)c(O)c(CN3CCCCC3)c2oc1=O
InChIKey: OUOQGRXLGNBUQE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.83, ALogP 4.01, HBA 4, HBD 1, PSA 53.68, QED 0.86
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)c2cc(C(F)(F)F)nc3ccccc23)c(=O)n(Cc2ccccc2)c1=O
InChIKey: RMNQTQVBOHIKLD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 512.44, ALogP 2.78, HBA 9, HBD 1, PSA 126.28, QED 0.31
Compound (SMILES): CC(C)N(C(=O)Nc1ccc2nsnc2c1)C(C)C
InChIKey: KGGMLLZHZZVHJN-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 = 17647 nM (pChEMBL 4.75)
Descriptors: MW 278.38, ALogP 3.34, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C(c1ccc(O)c(O)c1)N1C(=N2)C(Nc2ccccc2)=Nc2ccccc21
InChIKey: NWCSVPLYCSMGDA-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1363 nM (pChEMBL 5.869999885559082)
Descriptors: MW 512.57, ALogP 6.39, HBA 8, HBD 3, PSA 98.27, QED 0.24
Compound (SMILES): CN1/C(=C/C(=O)c2nc(S(C)(=O)=O)ncc2Cl)C(C)(C)c2ccccc21
InChIKey: SMUCIPZRAXPYHT-OQLLNIDSSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 391.88, ALogP 3.03, HBA 6, HBD 0, PSA 80.23, QED 0.45
Compound (SMILES): O=C(CSc1ccc2ccccc2c1)NCCc1ccc(O)c(O)c1
InChIKey: GHZCKDRULRJZIA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92451 nM (pChEMBL 4.033999919891357)
Descriptors: MW 353.44, ALogP 3.7, HBA 4, HBD 3, PSA 69.56, QED 0.47
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2c(Cl)ccc3nonc23)CC1
InChIKey: IVRFIEILCVIPFK-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  26784 nM (pChEMBL 4.572000026702881)
Descriptors: MW 373.82, ALogP 1.84, HBA 7, HBD 0, PSA 102.6, QED 0.75
Compound (SMILES): O=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c([N+](=O)[O-])ccc(O)c21
InChIKey: GJCHQJDEYFYWER-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 330.21, ALogP 1.69, HBA 8, HBD 2, PSA 160.88, QED 0.53
Compound (SMILES): CN1CCN(c2ccnc(-c3ccccc3C(F)(F)F)n2)CC1
InChIKey: FIEWMDQEAPHSBE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.33, ALogP 2.91, HBA 4, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1
InChIKey: NIDHRUWVWOOWCL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 440.91, ALogP 4.29, HBA 4, HBD 2, PSA 95.16, QED 0.48
Compound (SMILES): COc1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1
InChIKey: JICZNRHKLQRCIO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 269.26, ALogP 3.15, HBA 4, HBD 1, PSA 81.05, QED 0.58
Compound (SMILES): COc1ccc(CC2=CC(=O)c3ccccc3C2=O)cc1
InChIKey: HZDGZAXBWMQSSX-UHFFFAOYSA-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 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 278.31, ALogP 3.24, HBA 3, HBD 0, PSA 43.37, QED 0.87
Compound (SMILES): Cc1cc(N)n2ncc(-c3cccc(Br)c3)c2n1
InChIKey: ZICNUCDPXGCYHT-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 303.16, ALogP 3.05, HBA 4, HBD 1, PSA 56.21, QED 0.75
Compound (SMILES): CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: ATFNUSPXCODRJQ-VXNXHJTFSA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 489.66, ALogP 3.98, HBA 5, HBD 3, PSA 113.6, QED 0.37
Compound (SMILES): COc1ccc(-n2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc1
InChIKey: CQMVPBRMNWFVTR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 413.44, ALogP 3.69, HBA 7, HBD 2, PSA 108.2, QED 0.45
Compound (SMILES): CCOC(=O)Nc1ccc(C(=O)Oc2ccccc2)c(O)c1
InChIKey: FAKOKJBRBSMSSZ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 301.3, ALogP 3.18, HBA 5, HBD 2, PSA 84.86, QED 0.67
Compound (SMILES): CNCc1ccccc1Sc1ccc(O)c(O)c1.O=C(O)/C=C\C(=O)O
InChIKey: CFRDXVIPIQMLKR-BTJKTKAUSA-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 261.35, ALogP 2.97, HBA 4, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): CC1CCCN(c2oc(-c3cccc4ccccc34)nc2C#N)C1
InChIKey: NRMQRLSNGIFTGK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 317.39, ALogP 4.6, HBA 4, HBD 0, PSA 53.06, QED 0.69
Compound (SMILES): CCc1c(C)c2ccc(O)c(CN(C)C)c2oc1=O
InChIKey: YZOBANKTZOTPAC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 261.32, ALogP 2.43, HBA 4, HBD 1, PSA 53.68, QED 0.86
Compound (SMILES): COCCNC(=O)c1c(N)n(CCC(C)C)c2nc3ccccc3nc12
InChIKey: SXUNJBHDIOMXFY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.44, ALogP 2.59, HBA 6, HBD 2, PSA 95.06, QED 0.64
Compound (SMILES): Cc1csc(NC(=O)c2cc3c(s2)-c2ccccc2OC3)n1
InChIKey: WGXOCTJVYJTUPU-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 328.42, ALogP 4.32, HBA 5, HBD 1, PSA 51.22, QED 0.76
Compound (SMILES): FC(F)(F)c1nc2cc3nc4ccccc4nc3cc2[nH]1
InChIKey: VEVCWYBOXUICFH-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 288.23, ALogP 3.68, HBA 3, HBD 1, PSA 54.46, QED 0.5
Compound (SMILES): CN(C1=C(N2CCCCC2)C(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: GBYLGUKGHHCSMR-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 346.43, ALogP 3.9, HBA 4, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): COc1ccc2cc3c(N)c(C(=O)N4CCCC4)sc3nc2c1
InChIKey: SFSHJGNPSPVNDM-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 327.41, ALogP 3.28, HBA 5, HBD 1, PSA 68.45, QED 0.78