lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1cc(NC(=O)c2cc(C)oc2C)cc(C(=O)OC)c1
InChIKey: IGRXYPUEBZTNFM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 331.32, ALogP 2.72, HBA 6, HBD 1, PSA 94.84, QED 0.87
Compound (SMILES): CCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21
InChIKey: HFVJPKMIEIVTCZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 546.56, ALogP 3.37, HBA 8, HBD 1, PSA 106.25, QED 0.4
Compound (SMILES): COc1cccc(-c2cc(NCc3cccs3)ncn2)c1
InChIKey: ZHFZIHWBPKDXAF-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 297.38, ALogP 3.83, HBA 5, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)CC2c2ccc(F)cc2)cc1
InChIKey: XIXJFFXXLOPVMW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.46, ALogP 3.83, HBA 4, HBD 1, PSA 75.76, QED 0.73
Compound (SMILES): Cn1c(=O)c2cn3c(c2n(C)c1=O)C(c1ccccc1)CC(c1ccccc1)=N3
InChIKey: ZLWUCLYSRCRWMO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 384.44, ALogP 2.83, HBA 6, HBD 0, PSA 61.29, QED 0.53
Compound (SMILES): O=C(NNC(=O)c1cc2cc(Br)ccc2oc1=O)c1ccc(O)cc1O
InChIKey: BYSNNXXAZZRVMN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 419.19, ALogP 2.04, HBA 6, HBD 4, PSA 128.87, QED 0.37
Compound (SMILES): CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@H]2c3cccc4c3c(cn4C)C[C@@H]21
InChIKey: WZHJKEUHNJHDLS-HARLFGEKSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 403.53, ALogP 4.06, HBA 4, HBD 1, PSA 46.5, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)/C(C#N)=C/c2ccc(C)s2)c(C)c1
InChIKey: NULNUEGGLRHZBP-NTEUORMPSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 296.4, ALogP 4.22, HBA 3, HBD 1, PSA 52.89, QED 0.68
Compound (SMILES): COc1ccc(OC)c(Cc2nnc(CCC(=O)N3CCCCCC3)o2)c1
InChIKey: XRTKHFZZEBSRFB-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 373.45, ALogP 3.01, HBA 6, HBD 0, PSA 77.69, QED 0.74
Compound (SMILES): Cc1ccccc1S(=O)(=O)Oc1cccc2c(O)cccc12
InChIKey: INSFTSKYNQICLN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha receptor LBD expressed in yeast AH109 cells assessed as inhibition of interaction with SRC1 after 24 hrs by alpha-galactosidase assay
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 314.36, ALogP 3.62, HBA 4, HBD 1, PSA 63.6, QED 0.75
Compound (SMILES): O=C(Nc1nc2n(n1)C(c1ccc(Cl)cc1)CC(c1ccc(Cl)cc1)N2)c1ccco1
InChIKey: IYQCXUQBJZSNKQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 454.32, ALogP 5.58, HBA 6, HBD 2, PSA 84.98, QED 0.42
Compound (SMILES): Nc1nc(-c2cccs2)c(NC(=O)c2ccccc2)s1
InChIKey: YHYBLEVOJLQXHP-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 301.4, ALogP 3.71, HBA 5, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): COc1cccc2[nH]c3c(Cl)ncnc3c12
InChIKey: AZGSGDAPZUDANU-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 > 64592 nM (pChEMBL 4.190000057220459)
Descriptors: MW 233.66, ALogP 2.77, HBA 3, HBD 1, PSA 50.8, QED 0.66
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3cc4c(cc3s2)OCO4)cc1.Cl
InChIKey: KPWNDQHUBQRTNB-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 566.71, ALogP 4.84, HBA 8, HBD 0, PSA 92.28, QED 0.27
Compound (SMILES): CC(C)=CCOc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1
InChIKey: GFWRVVCDTLRWPK-KPKJPENVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 = 21999.9 nM (pChEMBL 4.659999847412109)
Descriptors: MW 450.53, ALogP 5.74, HBA 5, HBD 1, PSA 82.06, QED 0.25
Compound (SMILES): COC(=O)c1ccc(CSc2nnc(Nc3ccccc3OC)s2)o1
InChIKey: YHCPAQZUSNLNQU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 377.45, ALogP 3.96, HBA 9, HBD 1, PSA 86.48, QED 0.49
Compound (SMILES): CN(C)[C@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@H]12
InChIKey: HMEYVGGHISAPJR-PCFNAKNGSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Confirmation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 2528 (qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 20434 nM (pChEMBL 4.690000057220459)
Descriptors: MW 527.57, ALogP 0.47, HBA 10, HBD 6, PSA 170.87, QED 0.3
Compound (SMILES): CC(C)Cn1c([N+](=O)[O-])nc2c1c(=O)[nH]c(=O)n2C
InChIKey: BLWLRMDLVBFWRZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 267.25, ALogP -0.01, HBA 7, HBD 1, PSA 115.82, QED 0.62
Compound (SMILES): COc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1
InChIKey: OZHZGEIDHBGVSA-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 438.55, ALogP 3.31, HBA 4, HBD 0, PSA 66.92, QED 0.59
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4nc5ccccc5[nH]4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: SZKYXMGADDBVEG-YIZLEBNJSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 619.7, ALogP 4.82, HBA 6, HBD 1, PSA 100.53, QED 0.26
Compound (SMILES): Cc1ccc(CSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccco2)cc1
InChIKey: MCDPGNLMBKPHRA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 396.54, ALogP 5.32, HBA 6, HBD 0, PSA 48.03, QED 0.34
Compound (SMILES): SC1=NCCc2ccc(Cl)cc2C1c1ccccc1Cl
InChIKey: PMHOLNWLLZXPAH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 322.26, ALogP 5.01, HBA 1, HBD 1, PSA 12.36, QED 0.71
Compound (SMILES): COc1ccc(-c2cccc(NS(=O)(=O)c3cc(C)c(Cl)cc3C)c2)nn1
InChIKey: UFZUYMURZTUJLW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.89, ALogP 4.22, HBA 5, HBD 1, PSA 81.18, QED 0.69
Compound (SMILES): O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: MICMEEHITDDTJA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 453.41, ALogP 2.51, HBA 7, HBD 2, PSA 135.43, QED 0.43
Compound (SMILES): O=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: BBOUENIAIQGTKN-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 386.43, ALogP 2.56, HBA 6, HBD 2, PSA 96.74, QED 0.47
Compound (SMILES): COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc3nc(C)sc3c2)cc1
InChIKey: KDUUQHQGVMSQLP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 467.57, ALogP 4.69, HBA 6, HBD 1, PSA 88.6, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)CSC2CC(=O)N(c3ccc4c(c3)OCCO4)C2=O)cc1
InChIKey: LIJNMPVHNROORX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 428.47, ALogP 2.47, HBA 7, HBD 1, PSA 94.17, QED 0.71
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1cnc(-c2ccccc2)s1
InChIKey: ZAZDOXUWFOXDEZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 299.78, ALogP 4.69, HBA 3, HBD 0, PSA 29.96, QED 0.66
Compound (SMILES): COc1ccc2nc(Nc3nc4cc5c(cc4s3)OCO5)sc2c1
InChIKey: OHRGTVQDBQOSBR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.42, ALogP 4.39, HBA 8, HBD 1, PSA 65.5, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c[nH]nc3c2)cc1S(=O)(=O)N1CCOCC1
InChIKey: GFQGATFJICMDPC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.46, ALogP 2.14, HBA 5, HBD 2, PSA 104.39, QED 0.7
Compound (SMILES): CN1CCN(c2ncncc2-c2ccc(N(C)C)cc2)CC1
InChIKey: LUPYGKIQJLCFRJ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 297.41, ALogP 1.96, HBA 5, HBD 0, PSA 35.5, QED 0.87
Compound (SMILES): CC1(c2cccc([N+](=O)[O-])c2)CC(C)(C)N(C(=O)c2ccccc2)c2ccccc21
InChIKey: NJQRBQVODSAILN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.48, ALogP 5.73, HBA 3, HBD 0, PSA 63.45, QED 0.42
Compound (SMILES): COCCn1c(=S)[nH]c2cc(C(=O)N3CCc4ccccc43)ccc2c1=O
InChIKey: ZOUXVWIOHKAXEB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.46, ALogP 2.91, HBA 5, HBD 1, PSA 67.33, QED 0.71
Compound (SMILES): Cc1ccccc1Nc1c(-c2ccncc2)nc2ccc(Cl)cn12
InChIKey: ZHRZTKYGWQCWIK-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 334.81, ALogP 5.1, HBA 4, HBD 1, PSA 42.22, QED 0.57
Compound (SMILES): Cc1cccc(S(=O)(=O)N2CN(Cc3ccco3)c3nc4ccccc4nc32)c1
InChIKey: LLIBIBDRVLZXIJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.47, ALogP 3.7, HBA 6, HBD 0, PSA 79.54, QED 0.51
Compound (SMILES): COc1ccc(C(=O)C2CCCN(C3CSCCSC3)C2)cc1OC
InChIKey: BILTUKQTNXCODY-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 381.56, ALogP 3.45, HBA 6, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nccs2)cc1
InChIKey: FPVRKDQPHQGFNM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 387.49, ALogP 3.61, HBA 5, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): O=C1N=C(N2CCN(c3ccccc3)CC2)S/C1=C\c1ccco1
InChIKey: LMVQSTHLGSRWEZ-SSZFMOIBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.42, ALogP 3.07, HBA 5, HBD 0, PSA 49.05, QED 0.79
Compound (SMILES): N/C(=C\C(=O)c1cc(Cl)ccc1O)C(Cl)(Cl)Cl
InChIKey: VKHQIJDIKYMENF-WTKPLQERSA-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 314.98, ALogP 3.44, HBA 3, HBD 2, PSA 63.32, QED 0.5
Compound (SMILES): COc1cc(NC(S)=Nc2ncccc2C)cc(OC)c1OC
InChIKey: BFWOPLVMLJOPMO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 333.41, ALogP 3.45, HBA 5, HBD 2, PSA 64.97, QED 0.5
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCC)cc12
InChIKey: WQRLNZZYGAZFKQ-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 310.35, ALogP 4.68, HBA 4, HBD 0, PSA 48.67, QED 0.64
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)c1ccc2c(c1)OCO2
InChIKey: WSEIWLXLAXETLZ-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 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 382.37, ALogP 3.33, HBA 6, HBD 2, PSA 98.88, QED 0.66
Compound (SMILES): O=c1cc2c(nn1Cc1c(Cl)cccc1Cl)-c1ccccc1CC2
InChIKey: FRDUATMMGQSUKG-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 357.24, ALogP 4.36, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): Brc1ccc2nc(N3CCCC3)sc2c1
InChIKey: AYAVCCOKMKNKNY-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 283.19, ALogP 3.66, HBA 3, HBD 0, PSA 16.13, QED 0.79
Compound (SMILES): CC1CCCC(C2(O)C(=O)Nc3ccccc32)C1=O
InChIKey: MTPZXTRTBTYMHA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 259.3, ALogP 1.83, HBA 3, HBD 2, PSA 66.4, QED 0.81
Compound (SMILES): CCC/C=C(\CCC)C(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccc(C(=O)OC)cc1
InChIKey: AITUAUVSCWZPOZ-CAOOACKPSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 483.55, ALogP 6.04, HBA 4, HBD 1, PSA 72.47, QED 0.33
Compound (SMILES): COC(=O)CSc1nnc2n(C3CCCCC3)c(=O)c3c4c(sc3n12)CCCC4
InChIKey: SZBWDWOXIHPCJX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 432.57, ALogP 3.75, HBA 9, HBD 0, PSA 78.49, QED 0.46
Compound (SMILES): COC(=O)c1cc(Cl)c(NC(=O)c2ccco2)cc1OC
InChIKey: GUQQDBIXVPXGFE-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 309.71, ALogP 2.98, HBA 5, HBD 1, PSA 77.77, QED 0.88
Compound (SMILES): COC(=O)C1=CN(c2cccc(C)c2)C=C(C(=O)OC)C1c1cc(OC)c(O)c([N+](=O)[O-])c1
InChIKey: LXDKZDGRULJAKZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 454.44, ALogP 3.34, HBA 9, HBD 1, PSA 128.44, QED 0.4
Compound (SMILES): CSc1nc(SC)c2c3c(oc2n1)COC(C)(C)C3
InChIKey: WEIHGMCDJZBVQX-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 296.42, ALogP 3.52, HBA 6, HBD 0, PSA 48.15, QED 0.48
Compound (SMILES): COc1ccc(CC(=O)O/N=C(\N)Cc2cccc3ccccc23)cc1
InChIKey: CNFANTDQHCLMMQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.4, ALogP 3.45, HBA 4, HBD 1, PSA 73.91, QED 0.32
Compound (SMILES): Cc1c(C(=O)NCc2ccc3c(c2)cc(C)n3C)cccc1[N+](=O)[O-]
InChIKey: TYCFPEKQINNRSR-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 337.38, ALogP 3.63, HBA 4, HBD 1, PSA 77.17, QED 0.58
Compound (SMILES): COc1ccccc1CCN1C(S)=NC(C)(C)CC1(C)O
InChIKey: MCIJTOLJMIEKKJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.45, ALogP 2.72, HBA 4, HBD 2, PSA 45.06, QED 0.84
Compound (SMILES): COc1ncc2nc(-c3ccc(F)cc3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: KEXNDOFUIDXKHY-CYBMUJFWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.36, ALogP 2.18, HBA 7, HBD 0, PSA 79.13, QED 0.71
Compound (SMILES): Cc1ncoc1C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: WJDVWBFBBORASH-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 294.31, ALogP 4.03, HBA 4, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): CCCNC(=O)c1ccc2c(O)c(O)c(-c3ccc(Cl)c([N+](=O)[O-])c3)nc2c1
InChIKey: NYHCZFJMWOOBIO-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1915 nM (pChEMBL 5.71999979019165)
Descriptors: MW 401.81, ALogP 4.01, HBA 6, HBD 3, PSA 125.59, QED 0.44
Compound (SMILES): COc1ccc(C(=O)Nn2c(SCc3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)cc1
InChIKey: LNHHUUBVHBPJRG-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 462.49, ALogP 3.99, HBA 8, HBD 1, PSA 116.36, QED 0.19
Compound (SMILES): COc1cccc(-n2c(S)nnc2-c2ccc3[nH]c(C)c(C)c3c2)c1
InChIKey: FZIVRQGIKHRBMR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.45, ALogP 4.33, HBA 5, HBD 2, PSA 55.73, QED 0.54
Compound (SMILES): CC1CCc2c(nc3sc4c(c3c2N)CCCC4)C1
InChIKey: NHXKBWDWRQKPLQ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 272.42, ALogP 3.88, HBA 3, HBD 1, PSA 38.91, QED 0.79
Compound (SMILES): Cc1cc(N/C=C\C(=O)c2ccc(Cl)c(Cl)c2)no1
InChIKey: ZNNZMMAPRUIHJV-PLNGDYQASA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 297.14, ALogP 4.1, HBA 4, HBD 1, PSA 55.13, QED 0.68
Compound (SMILES): O=C(NCCc1ccccc1)C(c1cccs1)N(C(=O)CCl)c1ccc(Cl)cc1
InChIKey: IMWYYSDFZCXBLG-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 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 447.39, ALogP 5.07, HBA 3, HBD 1, PSA 49.41, QED 0.49
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2)nc(-c2ccccc2O)n1
InChIKey: XCSNIRGZWNEWHW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 310.33, ALogP 3.88, HBA 4, HBD 1, PSA 55.24, QED 0.79
Compound (SMILES): O=C1OC(c2ccc(Br)cc2)=N/C1=C\c1ccco1
InChIKey: CEUKGIXHGCKZOW-WQLSENKSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of HTS hits from an HePTP Fluorescent Assay using OMFP substrate - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2068, AID2085, AID2134, AID521]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 318.13, ALogP 3.39, HBA 4, HBD 0, PSA 51.8, QED 0.63
Compound (SMILES): CC(C)(C)NC(=O)CN(C(=O)C1(C)CC(=O)N=C2C=CC=CN21)C1CCCC1
InChIKey: FJMXOOOTDRKMNF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 386.5, ALogP 2.15, HBA 4, HBD 1, PSA 82.08, QED 0.8
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O
InChIKey: PLYRYAHDNXANEG-FHZUQPTBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.27, ALogP -2.23, HBA 9, HBD 4, PSA 148.41, QED 0.49
Compound (SMILES): CC[n+]1c(/C=C/N(C)c2ccccc2)oc2ccccc21.O=S(=O)([O-])CCO
InChIKey: CHHYBGSJCYSQMS-UHFFFAOYSA-M
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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 279.36, ALogP 3.85, HBA 2, HBD 0, PSA 20.26, QED 0.68
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCCC4)cc1
InChIKey: ROGCMDNRMDOOJY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 402.38, ALogP 4.08, HBA 5, HBD 1, PSA 76.36, QED 0.67
Compound (SMILES): Cc1[nH]c2ccccc2c1C1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21
InChIKey: KKPBHDWTGMMKQH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.88, ALogP 4.91, HBA 2, HBD 2, PSA 56.33, QED 0.51
Compound (SMILES): CC(=O)c1cccc(NC(S)=NNC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIKey: XYXISLWWQTUTBI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 372.41, ALogP 3.15, HBA 5, HBD 3, PSA 113.7, QED 0.19
Compound (SMILES): Nc1nc(CCl)nc(Nc2ccccc2)n1
InChIKey: ZEXYPLRLARKYLF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 235.68, ALogP 1.94, HBA 5, HBD 2, PSA 76.72, QED 0.8
Compound (SMILES): Cc1ccccc1-c1cncnc1NCCN1CCOCC1
InChIKey: MVQGZOHGUOCIDG-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 298.39, ALogP 2.2, HBA 5, HBD 1, PSA 50.28, QED 0.92
Compound (SMILES): COc1ccc(-c2csc(C3=C(N)N(Cc4ccc(Cl)cc4)CC3=O)n2)cc1OC
InChIKey: COLZYMFYUKUCRH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 441.94, ALogP 4.19, HBA 7, HBD 1, PSA 77.68, QED 0.62
Compound (SMILES): Cc1ccccc1Cn1nnc2c1C(=O)c1ccccc1C2=O
InChIKey: KEMMCAFUPKPXPJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) expressed in Sf9 insect cells for 4 hrs by Kinase-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.32, ALogP 2.41, HBA 5, HBD 0, PSA 64.85, QED 0.57
Compound (SMILES): O=C(c1cc(-c2ccc3c(c2)OCO3)on1)N1CCOCC1
InChIKey: MWUNGFDRCQAZMQ-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 302.29, ALogP 1.54, HBA 6, HBD 0, PSA 74.03, QED 0.84
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(-c2cn3ccsc3n2)cc1
InChIKey: UJXOHCUXVXWFNG-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 299.4, ALogP 4.05, HBA 4, HBD 1, PSA 46.4, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCNc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1
InChIKey: ZKUDWUZHCCDJAQ-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 403.38, ALogP 3.31, HBA 5, HBD 2, PSA 101.34, QED 0.42
Compound (SMILES): COc1cccc(C2CN(c3ccc(F)cc3F)N=C2c2cccs2)c1OC
InChIKey: SNKVZFKUZRZTKU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.45, ALogP 5.05, HBA 5, HBD 0, PSA 34.06, QED 0.6
Compound (SMILES): O=C(Nc1cccnc1)c1sc2cccc(F)c2c1Cl
InChIKey: RLHIURWBOSZJQC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 306.75, ALogP 4.34, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)C3CCN(c4nnc(N5CCCC5=O)s4)CC3)CC2)c1
InChIKey: GVGJTBQBRIYAOY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 468.63, ALogP 2.85, HBA 7, HBD 0, PSA 72.88, QED 0.69
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2ccco2)n1-c1ccccc1O
InChIKey: YXWLXTPRKJRMDR-VAWYXSNFSA-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 330.34, ALogP 3.85, HBA 5, HBD 1, PSA 68.26, QED 0.62
Compound (SMILES): Cc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)o1
InChIKey: YGIKFXACFMURIV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 267.33, ALogP 3.37, HBA 4, HBD 1, PSA 75.84, QED 0.8
Compound (SMILES): FC(F)Sc1ccc(NC(S)=NC2CCCCC2)cc1
InChIKey: DTINOKKMTCVTNF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.44, ALogP 5.03, HBA 2, HBD 2, PSA 24.39, QED 0.35
Compound (SMILES): Cc1cccc(Cn2c(=O)c3c(nc4n3CCCN4Cc3ccccc3)n(C)c2=O)c1
InChIKey: DEQVJFKRWHCPLX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 415.5, ALogP 2.66, HBA 7, HBD 0, PSA 65.06, QED 0.51
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C3CCN(c4ncnc5c4nc4n5CCCCC4)CC3)CC2)c1C
InChIKey: ZVFACGZATBWBDS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 487.65, ALogP 3.73, HBA 7, HBD 0, PSA 70.39, QED 0.56
Compound (SMILES): Cc1ccc(NC(S)=NC2CCCC2)cc1
InChIKey: QJUXIXUKPFVNKL-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 234.37, ALogP 3.64, HBA 1, HBD 2, PSA 24.39, QED 0.46
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4cccnc4)nc4ccc(Cl)cc34)cc2)no1
InChIKey: MIJCRCMHBAOOKE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 519.97, ALogP 5.3, HBA 7, HBD 2, PSA 127.08, QED 0.31
Compound (SMILES): C=CCn1c(S)nnc1-c1ccc(OC)c(OC)c1
InChIKey: JCRDSESGVZXDSC-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 277.35, ALogP 2.44, HBA 6, HBD 1, PSA 49.17, QED 0.67
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OC3CCOC3=O)cc12
InChIKey: NZSWRFJIZIXLGX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.37, ALogP 3.01, HBA 7, HBD 0, PSA 70.42, QED 0.67
Compound (SMILES): COc1cccc(Cn2c(=O)cnc3cnc(N(C)C)nc32)c1
InChIKey: HFJJOBFIUXXJOS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 311.35, ALogP 1.31, HBA 7, HBD 0, PSA 73.14, QED 0.72
Compound (SMILES): CCc1cc(-c2[nH]nc(C)c2-c2ccccc2Cl)c(O)cc1OC
InChIKey: LIMUREPZIPKNLD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 342.83, ALogP 4.98, HBA 3, HBD 2, PSA 58.14, QED 0.7
Compound (SMILES): Cc1ccccc1C(=O)NC(=S)NCCc1ccccc1
InChIKey: QAPVZUKXCYAGTC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 298.41, ALogP 2.84, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): CC[n+]1c(/C=C/C=C/N(C(C)=O)c2ccccc2)sc2cc(OC)ccc21.[I-]
InChIKey: CKIBMPYTKWLHSU-UHFFFAOYSA-M
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 379.51, ALogP 4.8, HBA 3, HBD 0, PSA 33.42, QED 0.46