lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)cc1
InChIKey: XHELVCVSNPBDJB-VQHVLOKHSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 9750 nM (pChEMBL 5.011000156402588)
Descriptors: MW 271.27, ALogP 3.65, HBA 4, HBD 0, PSA 73.35, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(OCc2nc(-c3ccccn3)no2)c(Br)c1
InChIKey: QFEUCLCZWJRKAG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 388.27, ALogP 4.77, HBA 5, HBD 0, PSA 61.04, QED 0.64
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)nc2cnc(N3CCNCC3)nc2n1CCc1ccccc1
InChIKey: CMOKSPODUCKDTD-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 446.94, ALogP 3.16, HBA 7, HBD 1, PSA 75.94, QED 0.51
Compound (SMILES): COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CN1CCN(Cc2ccccc2)CC1
InChIKey: MQZVLJRSTPUSNR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 420.51, ALogP 3.02, HBA 5, HBD 2, PSA 77.67, QED 0.6
Compound (SMILES): Cc1ccc(-c2nc3cnccn3c2Nc2c(C)cccc2C)o1
InChIKey: FOMQNMCGCQZNSS-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 318.38, ALogP 4.66, HBA 5, HBD 1, PSA 55.36, QED 0.6
Compound (SMILES): Cc1cccc(OCc2nnc(SCc3nc(O)c4ccc(C(F)(F)F)cc4n3)o2)c1
InChIKey: HHQUFEDNFBTNMJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 448.43, ALogP 4.92, HBA 8, HBD 1, PSA 94.16, QED 0.42
Compound (SMILES): COc1ccc(CCNC(=O)CSc2ccc(-c3ccco3)nn2)cc1
InChIKey: QVRYJYZKPRVRCL-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2030]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.45, ALogP 3.2, HBA 6, HBD 1, PSA 77.25, QED 0.61
Compound (SMILES): Cc1cccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Nc3c(C)cccc3C)n2)c1
InChIKey: LQANTQXSGUSGAZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.93, ALogP 4.28, HBA 5, HBD 1, PSA 89.02, QED 0.61
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccc4c(c2)OCO4)N3)c1
InChIKey: SQXGYNYVQNBMET-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 490.44, ALogP 4.54, HBA 8, HBD 2, PSA 95.87, QED 0.54
Compound (SMILES): CCOc1ccc(-c2ccc(SC)nn2)cc1
InChIKey: HAFRFNYVRWOKPD-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 246.34, ALogP 3.26, HBA 4, HBD 0, PSA 35.01, QED 0.78
Compound (SMILES): N#C/C(=C\c1c[nH]c2ccccc12)C(=O)Nc1ncc(Cc2ccc(Cl)cc2Cl)s1
InChIKey: GXPGVSDXXPCWTQ-VGOFMYFVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 453.35, ALogP 6.07, HBA 4, HBD 2, PSA 81.57, QED 0.28
Compound (SMILES): COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)c([N+](=O)[O-])cc1OC
InChIKey: NSFNNUVCCRPNIM-MDWZMJQESA-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 397.34, ALogP 2.28, HBA 7, HBD 1, PSA 128.08, QED 0.35
Compound (SMILES): O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: MXYFWGWCTKOVSR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 492.56, ALogP 4.97, HBA 9, HBD 1, PSA 98.73, QED 0.31
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)NCC2CCCO2)c2nc3ccccc3nc21
InChIKey: QPHIYTASRVTYFN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 367.45, ALogP 2.73, HBA 6, HBD 2, PSA 95.06, QED 0.72
Compound (SMILES): CCSC1=NSC2=NC(=O)/C(=C\c3coc4ccccc4c3=O)C(=N)N12
InChIKey: TXFQLAJABNFWFU-WGAGLLEQSA-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 384.44, ALogP 3.12, HBA 7, HBD 1, PSA 99.09, QED 0.63
Compound (SMILES): O=C(NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1)c1ccc2c(c1)OCCO2
InChIKey: UIENYKHISAKOLS-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 431.95, ALogP 4.23, HBA 5, HBD 2, PSA 62.83, QED 0.71
Compound (SMILES): Cc1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)s1
InChIKey: RMAUMJRCXBHFNV-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.53, ALogP 4.29, HBA 5, HBD 0, PSA 68.28, QED 0.72
Compound (SMILES): O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1cccnc1
InChIKey: FIRQLXFISVKPQI-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 318.31, ALogP 1.82, HBA 6, HBD 3, PSA 117.39, QED 0.34
Compound (SMILES): CCOc1ccccc1-n1c([S-])c(C(=O)Nc2ccc(C)cc2)[n+]2ccccc12
InChIKey: PRTLNIMBZDDOAA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 403.51, ALogP 4.08, HBA 4, HBD 1, PSA 47.36, QED 0.4
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC2(CC1)CCN(c1ccccn1)CC2
InChIKey: LQIDWKRCQCBLCB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 353.44, ALogP 3.74, HBA 3, HBD 0, PSA 36.44, QED 0.83
Compound (SMILES): CC(=O)n1nc(-c2ccccc2)nc1NCc1ccc(N(C)C)cc1
InChIKey: OHELOTZZZHQCEL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 335.41, ALogP 3.28, HBA 6, HBD 1, PSA 63.05, QED 0.78
Compound (SMILES): Cc1cccc(-n2c(N)c(C(=O)NCCN3CCOCC3)c3nc4ccccc4nc32)c1
InChIKey: PJBVAQWHAMQBKL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.51, ALogP 2.53, HBA 7, HBD 2, PSA 98.3, QED 0.5
Compound (SMILES): O=C(O)C1Nc2c(Cl)cc(Cl)cc2C2C=CCC12
InChIKey: CBSRXMMJHDMLKI-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversible and slow-binding inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1054, AID1055, AID425, AID553, AID566]
Measurement: IC50 = 63500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 284.14, ALogP 3.53, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): Nc1nc2ccccc2nc1N
InChIKey: LUDZVVVPVCUUBP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 160.18, ALogP 0.79, HBA 4, HBD 2, PSA 77.82, QED 0.6
Compound (SMILES): CCN(CC)Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12
InChIKey: FFIWPKDKGYYXEH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 323.39, ALogP 4.01, HBA 4, HBD 1, PSA 53.68, QED 0.72
Compound (SMILES): CCOC(=O)N1CCN(C(=O)Nc2ccc3nc(C)c(C)nc3c2)CC1
InChIKey: XMOPYJNOJNSWCJ-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 357.41, ALogP 2.55, HBA 5, HBD 1, PSA 87.66, QED 0.89
Compound (SMILES): Cc1cc(C)n2c(Br)c(CSc3nc4ccccc4o3)nc2n1
InChIKey: UQDCURYGCLBBAC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 389.28, ALogP 4.54, HBA 6, HBD 0, PSA 56.22, QED 0.48
Compound (SMILES): O=C1ON=C(c2ccccc2)/C1=C/c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIKey: YQGHHWGICCEGMZ-HKWRFOASSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 405.43, ALogP 3.8, HBA 6, HBD 0, PSA 82.03, QED 0.37
Compound (SMILES): CCCn1nnnc1NC(=O)COc1ccc(Cl)cc1C
InChIKey: HQTACUOLGXUCFB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 309.76, ALogP 2.06, HBA 6, HBD 1, PSA 81.93, QED 0.88
Compound (SMILES): CN1CCN(c2ncc3nc(-c4cccs4)c(=O)n(C[C@H]4CCCO4)c3n2)CC1
InChIKey: DRVVYMLOJAFRTK-CQSZACIVSA-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 412.52, ALogP 1.85, HBA 9, HBD 0, PSA 76.38, QED 0.65
Compound (SMILES): C[C@@H]1O[C@@H]2C3=C(C(=O)[C@H]4O[C@@H]4[C@H]3O)C1[C@@H]1[C@@H](C)OC=C3[C@H](O)[C@H]4O[C@@H]4/C(=N\OCc4ccccc4)[C@@]321
InChIKey: QRFYGFOATRMXAG-GGJOKVFTSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 493.51, ALogP 1.03, HBA 9, HBD 2, PSA 122.64, QED 0.47
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1cc2ccccc2o1
InChIKey: BZWWMTHJGIKLOH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.31, ALogP 4, HBA 3, HBD 1, PSA 51.47, QED 0.79
Compound (SMILES): COC(=O)c1c(NC(=O)CC2SCC(C(=O)OC)NC2=O)sc2c1CCCC2
InChIKey: ZQVJVCHBKJBYEM-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64586 nM (pChEMBL 4.190000057220459)
Descriptors: MW 426.52, ALogP 1.52, HBA 8, HBD 2, PSA 110.8, QED 0.69
Compound (SMILES): Cc1ccc(-c2noc(C3CCCN(C(=O)c4c(F)cccc4F)C3)n2)cc1
InChIKey: YGJHPNPALYHQTP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 383.4, ALogP 4.34, HBA 4, HBD 0, PSA 59.23, QED 0.67
Compound (SMILES): CCc1ccc(-c2nc(-c3ccncc3)no2)cc1
InChIKey: XLATUMJPSZJWSY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 251.29, ALogP 3.36, HBA 4, HBD 0, PSA 51.81, QED 0.72
Compound (SMILES): CN(C)C(=O)c1ccc(-c2nc(N(C)C)c3ccccc3n2)cc1
InChIKey: DURIMZCMDTUAJO-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 320.4, ALogP 3.06, HBA 4, HBD 0, PSA 49.33, QED 0.74
Compound (SMILES): CCN(CC)Cc1c(O)ccc2c(=O)c(Oc3ccccc3OC)coc12
InChIKey: QNCAPCBNURQAKB-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 369.42, ALogP 4.14, HBA 6, HBD 1, PSA 72.14, QED 0.67
Compound (SMILES): CC(C)c1cc(C(=O)Nc2cccnc2)no1
InChIKey: ZFKXPAHOUDWGBM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 231.25, ALogP 2.45, HBA 4, HBD 1, PSA 68.02, QED 0.88
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2nc(-c3nonc3N)no2)c1
InChIKey: HOWLLWMFFGONRI-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 315.33, ALogP 2.71, HBA 8, HBD 1, PSA 113.09, QED 0.76
Compound (SMILES): CC(C)(C)NC(=O)CCCSc1nc2ccccc2s1
InChIKey: FGVBGJFCAVCNHQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 308.47, ALogP 4.08, HBA 4, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): Cc1cccc(-n2c(=O)c3c(n4cnnc24)-c2ccccc2CC32CCCCC2)c1
InChIKey: KPZGTLUVMFUIMT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 396.49, ALogP 4.61, HBA 5, HBD 0, PSA 52.19, QED 0.47
Compound (SMILES): Cc1nc2cc(-c3cccc(F)c3)nn2c(C)c1CCC(=O)NC(C)CCc1ccco1
InChIKey: XHROHCATXCVVOE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.52, ALogP 4.82, HBA 5, HBD 1, PSA 72.43, QED 0.43
Compound (SMILES): CN(C)c1ccc([C@@H]2[C@@H]([N+](=O)[O-])[C@H]3C=Cc4ccccc4N3[C@H]2C(=O)c2ccc(Cl)cc2)cc1
InChIKey: WGCKGYUFBBLHEK-FXSWLTOZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 473.96, ALogP 5.3, HBA 5, HBD 0, PSA 66.69, QED 0.29
Compound (SMILES): Brc1ccccc1-c1nnc2sc(Cc3ccccc3)nn12
InChIKey: LOXSYBVUVSVMSP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 371.26, ALogP 4.21, HBA 5, HBD 0, PSA 43.08, QED 0.54
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2ncccn2)C1c1cccs1)c1ccco1
InChIKey: DTPDDQVDXNRODJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 353.36, ALogP 2.91, HBA 7, HBD 1, PSA 96.53, QED 0.72
Compound (SMILES): Fc1cccc2sc(Nc3nc4c(F)cccc4s3)nc12
InChIKey: XWIBJZAZVONZEX-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 319.36, ALogP 4.93, HBA 5, HBD 1, PSA 37.81, QED 0.57
Compound (SMILES): CC(=O)N1CCC(C(=O)Nc2nc(-c3ccccc3)ns2)CC1
InChIKey: JAKIQZOWOUTGNC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.41, ALogP 2.4, HBA 5, HBD 1, PSA 75.19, QED 0.94
Compound (SMILES): CCOc1ccc2nc(O)c(CN(Cc3ccco3)C(CC)c3nnnn3Cc3ccccc3)cc2c1
InChIKey: SSOOSECFKIBWPH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 498.59, ALogP 5.12, HBA 9, HBD 1, PSA 102.33, QED 0.27
Compound (SMILES): Cc1c(Cl)c(C(F)F)nn1CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12
InChIKey: WXJFBOCHVBPNTB-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 6483 nM (pChEMBL 5.190000057220459)
Descriptors: MW 534.96, ALogP 0.84, HBA 11, HBD 2, PSA 148.13, QED 0.37
Compound (SMILES): Cc1ccc(C2=NN(C(=O)CCl)C(c3cccs3)C2)o1
InChIKey: ISRQYFYSTSQAMW-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 6102 nM (pChEMBL 5.210000038146973)
Descriptors: MW 308.79, ALogP 3.57, HBA 4, HBD 0, PSA 45.81, QED 0.81
Compound (SMILES): N#Cc1ccc(CN2CCCC3(CCN(C(=O)c4ccco4)CC3)C2)cc1
InChIKey: PWZLQVDYVCVTCP-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.46, ALogP 3.67, HBA 4, HBD 0, PSA 60.48, QED 0.83
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncnc4ccc(-c5ccccc5C#N)cc34)c2c1
InChIKey: UNUQJGDVJMRMAL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 419.49, ALogP 5.31, HBA 5, HBD 2, PSA 86.62, QED 0.39
Compound (SMILES): CCc1ccccc1N(CC(=O)NCc1ccco1)C(=O)c1snc(C(N)=O)c1N
InChIKey: LLSHJODGGFNVJC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.49, ALogP 1.94, HBA 7, HBD 3, PSA 144.55, QED 0.5
Compound (SMILES): CN1/C(=C\C=C2\N=C(c3ccc(F)cc3)OC2=O)C(C)(C)c2ccccc21
InChIKey: DCNVMDHMCDHTGU-RRHLHDAOSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 362.4, ALogP 4.32, HBA 4, HBD 0, PSA 41.9, QED 0.59
Compound (SMILES): COc1cc(N=Nc2cccc(S(N)(=O)=O)c2)c2ccccc2c1N
InChIKey: SWMNSABUWYKPAU-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  14152 nM (pChEMBL 4.848999977111816)
Descriptors: MW 356.41, ALogP 3.49, HBA 6, HBD 2, PSA 120.13, QED 0.55
Compound (SMILES): O=C(C1COc2ccccc2O1)N1CCc2ccccc21
InChIKey: HTRUZSTXHHAFMA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 281.31, ALogP 2.42, HBA 3, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): CCOc1ccc(C(=O)C(CCC(CN(C)C)C(=O)c2ccc(OCC)cc2)CN(C)C)cc1.Cl
InChIKey: VCLQGBDYJSBCHS-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 468.64, ALogP 4.69, HBA 6, HBD 0, PSA 59.08, QED 0.35
Compound (SMILES): C(=C/c1ccco1)\C1=NN(c2ccccc2)C(c2ccco2)C1
InChIKey: VLTZONYFQFOYOS-ZHACJKMWSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 304.35, ALogP 4.89, HBA 4, HBD 0, PSA 41.88, QED 0.69
Compound (SMILES): Cc1cc(=O)oc2c3c4c(cc12)OCCN4CCC3
InChIKey: BWKJTRCPBASRJS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 257.29, ALogP 2.25, HBA 4, HBD 0, PSA 42.68, QED 0.68
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC2(CC1)CN(c1ccccn1)C2
InChIKey: YLKFQKPLNMHTFX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.45, ALogP 2.37, HBA 4, HBD 0, PSA 53.51, QED 0.86
Compound (SMILES): O=C(c1ccccc1)c1ccccc1N1C(=O)C=CC1=O
InChIKey: OENCJIAWGLCCKK-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 277.28, ALogP 2.35, HBA 3, HBD 0, PSA 54.45, QED 0.64
Compound (SMILES): Cc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)c(C)n1-c1ccc(Cl)c(C(=O)O)c1
InChIKey: SFRAROVBRVKZJH-RGVLZGJSSA-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 477.9, ALogP 4.11, HBA 5, HBD 2, PSA 108.71, QED 0.42
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(=O)c2ccccc2)=C(C#N)C1CC(C)C
InChIKey: OJKMJTAEFRNSBW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 368.5, ALogP 4.47, HBA 5, HBD 1, PSA 69.96, QED 0.72
Compound (SMILES): O=C(NN/C=C1\C(=O)N(c2ccccc2Cl)C(=O)c2ccccc21)c1cccnc1
InChIKey: QWHVJPICBMBRKA-LGMDPLHJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.84, ALogP 3.2, HBA 5, HBD 2, PSA 91.4, QED 0.39
Compound (SMILES): O=C(CSc1nnc(Cc2cccs2)n1Cc1ccco1)Nc1ccc(Br)cc1
InChIKey: QCLNVHACYZAFMU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 489.42, ALogP 5.07, HBA 7, HBD 1, PSA 72.95, QED 0.35
Compound (SMILES): Cc1ccc2nc(-c3ccc(O)cc3)c(Nc3ccc4c(c3)OCCO4)n2c1
InChIKey: SFOJMBQOQFMTTM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 373.41, ALogP 4.53, HBA 6, HBD 2, PSA 68.02, QED 0.55
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc3ccccc3n12
InChIKey: NJDFKVDRCDBLAV-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 261.28, ALogP 3.26, HBA 4, HBD 1, PSA 50.42, QED 0.57
Compound (SMILES): COc1ccc2c(c1)[n+]([O-])c(C)c(C(C)=O)[n+]2[O-]
InChIKey: UQCACXGLJQEZKJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 248.24, ALogP 0.63, HBA 4, HBD 0, PSA 80.18, QED 0.44
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(NN=C2CCCC2)c([N+](=O)[O-])c1
InChIKey: ZWHCKJMHUPVOJU-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 404.45, ALogP 3.75, HBA 7, HBD 2, PSA 122.93, QED 0.54
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4cccc(C#N)c4)c(=O)n(CCC#N)c3n2)cc1
InChIKey: XLURVOPEHLTVFE-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 424.42, ALogP 3.44, HBA 9, HBD 0, PSA 126.71, QED 0.46
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cc(NCc3ccccc3)ncn2)cc1
InChIKey: QROTUEJLMMUKHA-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 332.41, ALogP 3.46, HBA 4, HBD 1, PSA 58.12, QED 0.78
Compound (SMILES): CC1(C)CC(N2CCN(c3ccccc3)CC2)=CC(=[N+]2CCCC2)C1.[I-]
InChIKey: VOFWQTDTAYNVDH-UHFFFAOYSA-M
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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 338.52, ALogP 3.76, HBA 2, HBD 0, PSA 9.49, QED 0.76
Compound (SMILES): COc1ccc(C(c2c(O)ccc3ccccc23)N2CCOCC2)c(OC)c1
InChIKey: MCQQTDAWUXZMTO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.46, ALogP 3.98, HBA 5, HBD 1, PSA 51.16, QED 0.73
Compound (SMILES): CCOc1ccc(NC(=O)Nc2ccccc2C(N)=O)cc1
InChIKey: UAQMNNPDEMCBIP-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Secondary assay for Inhibitors of Human Pyruvate Kinase M2 isoform: FLuc Counterscreen. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631, 1379 ]
Measurement: Potency = 6506.4 nM (pChEMBL 5.190000057220459)
Descriptors: MW 299.33, ALogP 2.83, HBA 3, HBD 3, PSA 93.45, QED 0.79
Compound (SMILES): O=C(c1ccc(COc2ccccc2Cl)o1)N1CCN(c2ccccc2)CC1
InChIKey: FHNBKGNZARSYOB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.87, ALogP 4.47, HBA 4, HBD 0, PSA 45.92, QED 0.64
Compound (SMILES): Cc1ccc(-n2ncc3c(=O)n(CC(=O)N4CCCCCC4)cnc32)cc1
InChIKey: AYDJCJLWNASLKU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 365.44, ALogP 2.29, HBA 6, HBD 0, PSA 73.02, QED 0.71
Compound (SMILES): CC1(C)Cc2c(C#N)c(NCCc3ccccc3)nc(-c3ccco3)c2CO1
InChIKey: ZICILCWQDGGMQM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 373.46, ALogP 4.72, HBA 5, HBD 1, PSA 71.08, QED 0.7
Compound (SMILES): Cc1c(C(=O)NCCC2=CCCCC2)cccc1[N+](=O)[O-]
InChIKey: QIDABXJLBCWPLB-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 288.35, ALogP 3.52, HBA 3, HBD 1, PSA 72.24, QED 0.51
Compound (SMILES): CCC1C(=NO)C(CC)C(c2ccccc2)NC1c1ccccc1
InChIKey: CKEIFXSNZGOKPW-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 322.45, ALogP 4.95, HBA 3, HBD 2, PSA 44.62, QED 0.62
Compound (SMILES): CCCCOC(=S)NC(=O)c1sc2ccccc2c1Cl
InChIKey: IRZLKGUEQKQZAJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 327.86, ALogP 4.39, HBA 4, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): COC(=O)c1ccc(CSc2nc(C(F)(F)F)c3c(c2C#N)CCC3)o1
InChIKey: ATBWDYOAJMTKRZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.36, ALogP 4.13, HBA 6, HBD 0, PSA 76.12, QED 0.58
Compound (SMILES): O=C(NCCc1ccccc1)c1cnc2ccccn2c1=O
InChIKey: QNTFTJIXZAWMPO-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 293.33, ALogP 1.67, HBA 4, HBD 1, PSA 63.47, QED 0.8
Compound (SMILES): COc1ccc(N2CSC3=C(C#N)C(c4cccc(OC)c4OC)CC(=O)N3C2)cc1
InChIKey: NKOLHGXTFTZRIZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 437.52, ALogP 3.93, HBA 7, HBD 0, PSA 75.03, QED 0.7
Compound (SMILES): COc1ccc(N2CCN(C(c3ccccc3OC)c3nnnn3C3CCCC3)CC2)cc1.Cl
InChIKey: TXOGGVIYWCKDQV-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 448.57, ALogP 3.72, HBA 8, HBD 0, PSA 68.54, QED 0.55
Compound (SMILES): CCN(CCNC(=O)C1CCN(Cc2nc(-c3cccc(Cl)c3)oc2C)CC1)c1ccccc1
InChIKey: IUIWEVQPPHYHKU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 481.04, ALogP 5.16, HBA 5, HBD 1, PSA 61.61, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)Nc2nccs2)cc1S(=O)(=O)N1CCCCC1
InChIKey: ZLNYEKDLVPWSCL-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 365.48, ALogP 2.88, HBA 5, HBD 1, PSA 79.37, QED 0.9
Compound (SMILES): Cc1ccc(C)c2nc(O)c(CN(Cc3ccco3)S(=O)(=O)c3ccc4c(c3)OCCO4)cc12
InChIKey: ULOWRNGXSCCCOK-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 480.54, ALogP 4.31, HBA 7, HBD 1, PSA 102.1, QED 0.44
Compound (SMILES): Cc1cc(-n2c(=O)c(C#N)cc3c(=O)n4ccccc4nc32)no1
InChIKey: CSWJXYZMNHKYEL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 319.28, ALogP 1.17, HBA 8, HBD 0, PSA 106.19, QED 0.49
Compound (SMILES): O=C(c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCN(c2ccccn2)CC1
InChIKey: KQWJKFSJSPRXBB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 442.4, ALogP 3.37, HBA 7, HBD 0, PSA 79.77, QED 0.48
Compound (SMILES): c1ccc2c3nc[nH]c(NCC4CCCO4)c-3nc2c1
InChIKey: XTAJUMNZGXRSSK-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: PUBCHEM_BIOASSAY: Dose Response cell-based high-throughput screening assay to identify antagonists of galanin receptor 2 (GALR2). (Class of assay: confirmatory) [Related pubchem assays: 828, 866 ]
Measurement: IC50 > 42000 nM (pChEMBL 4.376999855041504)
Descriptors: MW 268.32, ALogP 2.65, HBA 4, HBD 2, PSA 62.83, QED 0.77
Compound (SMILES): c1ccc(CSc2nnc(-c3cccs3)o2)cc1
InChIKey: CMTNYXHIMNMZNX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 274.37, ALogP 4.09, HBA 5, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): Cn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(Oc3cccc(Cl)c3)nc21
InChIKey: WYJIJLCDMHQTNJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 399.24, ALogP 4.49, HBA 6, HBD 0, PSA 69.9, QED 0.51
Compound (SMILES): COc1ccc(OC)c(NC(=O)Nc2cccc(OCc3cc(=O)n4cc(C)ccc4n3)c2)c1
InChIKey: RLEHDENSQLNMJL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 460.49, ALogP 4.24, HBA 7, HBD 2, PSA 103.19, QED 0.43
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1c1ccc2ncccc2c1
InChIKey: AQTWMUUOCRXCPX-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 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 324.34, ALogP 4.19, HBA 3, HBD 0, PSA 50.27, QED 0.49