lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1sc(NC(=O)CSc2ncn(-c3ccccc3)n2)nc1-c1ccccc1
InChIKey: GEVJAAAZBRRKTD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 407.52, ALogP 4.43, HBA 7, HBD 1, PSA 72.7, QED 0.48
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nc1cc(C)ccc1C)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: ANRGKJMSWHFGJS-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 460.96, ALogP 6.1, HBA 4, HBD 1, PSA 60.33, QED 0.39
Compound (SMILES): c1cc2c3c(cccc3c1)C(N1CCCCCC1)=N2
InChIKey: DOVWXXSLEZPEOO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 250.34, ALogP 4.11, HBA 2, HBD 0, PSA 15.6, QED 0.69
Compound (SMILES): COc1ccccc1-c1nc(C#N)c(N2CCN(c3cccc(Cl)c3)CC2)o1
InChIKey: XBJOCWCKOSPQTI-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 394.86, ALogP 4.2, HBA 6, HBD 0, PSA 65.53, QED 0.66
Compound (SMILES): CCc1cc(=O)oc2c(C)c(OC(C)C(=O)NC3CC(C)(C)NC(C)(C)C3)ccc12
InChIKey: ULQZQLDAONRPDL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 414.55, ALogP 3.86, HBA 5, HBD 2, PSA 80.57, QED 0.73
Compound (SMILES): Cc1cccc(-n2nnnc2SCC(=O)c2cc(C)n(Cc3ccco3)c2C)c1
InChIKey: ZOHFSEAGLLTEBW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 407.5, ALogP 4.01, HBA 8, HBD 0, PSA 78.74, QED 0.34
Compound (SMILES): c1csc(C2=Nn3c(nnc3-c3ccncc3)SC2)c1
InChIKey: VVZZLWGMXQRMPX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.38, ALogP 2.76, HBA 7, HBD 0, PSA 55.96, QED 0.73
Compound (SMILES): CCOc1ccc(NC(=O)Nc2cccnc2)cc1
InChIKey: LGGMYEMDWJRIJR-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 257.29, ALogP 3.12, HBA 3, HBD 2, PSA 63.25, QED 0.88
Compound (SMILES): Cc1cccc2cc(C#N)c(NCc3ccccc3)nc12
InChIKey: OJDKOEPRGKKYLS-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 273.34, ALogP 4.03, HBA 3, HBD 1, PSA 48.71, QED 0.78
Compound (SMILES): Cc1cccc(N(C)C(=O)c2cc3cc4ccc(C)cc4nc3o2)c1
InChIKey: FCUROCKDUURPEC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.39, ALogP 4.87, HBA 3, HBD 0, PSA 46.34, QED 0.53
Compound (SMILES): O=C(/C=C/c1c(F)cccc1Cl)Nc1nc2ccccc2[nH]1
InChIKey: LZFSCKWHPJNPNB-CMDGGOBGSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 315.74, ALogP 4.01, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): Cc1ccc(N(CCCCN2C(=O)c3ccccc3C2=O)C(=O)c2cccs2)cc1
InChIKey: WUNDWIYWAURKTK-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 = 14988.9 nM (pChEMBL 4.820000171661377)
Descriptors: MW 418.52, ALogP 4.78, HBA 4, HBD 0, PSA 57.69, QED 0.41
Compound (SMILES): COCCSc1nc(N)c2c3c(sc2n1)CN(C)CC3
InChIKey: KWQMKCIISOJSQV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 310.45, ALogP 2, HBA 7, HBD 1, PSA 64.27, QED 0.53
Compound (SMILES): CN(C(=O)NC(=O)C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1)S(C)(=O)=O
InChIKey: HFRYXRFORSXTFO-JQIJEIRASA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 419.5, ALogP 1.58, HBA 6, HBD 1, PSA 96.02, QED 0.8
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c(N2CCOCC2)cc1NCc1ccccc1
InChIKey: IKGDUXGZBQUTJU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.35, ALogP 2.95, HBA 7, HBD 1, PSA 110.78, QED 0.62
Compound (SMILES): O=C(OCc1nc2ccccc2s1)c1ccccc1O
InChIKey: DLKFMXVSUGYENY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 285.32, ALogP 3.36, HBA 5, HBD 1, PSA 59.42, QED 0.75
Compound (SMILES): Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4nc(C)c(Cl)c4C)C3SC2)s1
InChIKey: UYNAOHKTVNWMQR-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 515.04, ALogP 1.84, HBA 10, HBD 2, PSA 130.31, QED 0.42
Compound (SMILES): Cn1c2ccc(CC(=O)O)cc2c2cc(CC(=O)O)ccc21
InChIKey: KNCOSYBTWMHMNW-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 297.31, ALogP 2.59, HBA 3, HBD 2, PSA 79.53, QED 0.78
Compound (SMILES): CCCCN(CCCNC(=O)c1c(C)cc(=O)oc1C)c1ccccc1
InChIKey: FKDCMBALBKERAZ-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 356.47, ALogP 3.68, HBA 4, HBD 1, PSA 62.55, QED 0.7
Compound (SMILES): CSC1=C(C#N)C(CC(C)C)C2=C(O)CCCC2=N1
InChIKey: JRXWKKBSOUBHNE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 276.4, ALogP 4.2, HBA 4, HBD 1, PSA 56.38, QED 0.84
Compound (SMILES): CN1CCCN(C(=O)Cc2c(Cl)cccc2Cl)c2nc3ccccc3nc21
InChIKey: UHUZFPGMOGFZMW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 401.3, ALogP 4.35, HBA 4, HBD 0, PSA 49.33, QED 0.64
Compound (SMILES): COc1cc2nc(N(C)C)nc(N)c2cc1OC.Cl
InChIKey: ZPYIZKJUGLCUHO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 248.29, ALogP 1.3, HBA 6, HBD 1, PSA 73.5, QED 0.88
Compound (SMILES): CC(=O)CCc1oc2ccc(NC(C)=O)cc2c1-c1ccc(C)o1
InChIKey: RUPPQKVARAUKRQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 325.36, ALogP 4.48, HBA 4, HBD 1, PSA 72.45, QED 0.75
Compound (SMILES): C=CCN=C(NC#N)SCC(=O)NCc1ccccc1
InChIKey: OQQVHISJDABPNV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.38, ALogP 1.65, HBA 4, HBD 2, PSA 77.28, QED 0.27
Compound (SMILES): CCCCSc1nc(C)c(C(C)=O)cc1C#N
InChIKey: ADCUUGPRNLBFEF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 248.35, ALogP 3.36, HBA 4, HBD 0, PSA 53.75, QED 0.46
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Nc1cc(C)cc(C)n1
InChIKey: ILIGLHWCBXUSJB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 299.33, ALogP 3.13, HBA 4, HBD 2, PSA 80.32, QED 0.85
Compound (SMILES): c1ccc2[nH]c3c4ccccc4nc-3nc2c1
InChIKey: ZXHAKCHVRRSWCZ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 219.25, ALogP 3.22, HBA 2, HBD 1, PSA 41.57, QED 0.49
Compound (SMILES): O=C(Nc1nnc(C2CC2)s1)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl
InChIKey: BGTUCTZOOKPBSX-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 504.04, ALogP 3.83, HBA 7, HBD 1, PSA 95.5, QED 0.55
Compound (SMILES): Cn1c(-c2ccc(O)nc2)nc2ccccc21
InChIKey: LWCUVEXXGCXPHP-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 225.25, ALogP 2.34, HBA 4, HBD 1, PSA 50.94, QED 0.69
Compound (SMILES): O=C(O)CCc1ccc(-c2cccs2)n1NC(=O)c1ccc(Cl)cc1
InChIKey: IQGORPNOBQVDRM-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 374.85, ALogP 4.27, HBA 4, HBD 2, PSA 71.33, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc(N3CCOCC3)nc(-c3ccccc3)n2)cc1
InChIKey: PSAZTHHVWMHDLU-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 395.48, ALogP 3.12, HBA 6, HBD 0, PSA 72.39, QED 0.63
Compound (SMILES): CC(C)(C)C1CCC(OC(=O)CCC(=O)Nc2ccccc2)CC1
InChIKey: DECAYRMSMUUPRB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 331.46, ALogP 4.55, HBA 3, HBD 1, PSA 55.4, QED 0.81
Compound (SMILES): COc1ccc(-c2noc(CCC(=O)NCCN3CCN(c4ccccc4F)CC3)n2)cc1
InChIKey: OSVUKECOZKOKFC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 453.52, ALogP 2.76, HBA 7, HBD 1, PSA 83.73, QED 0.53
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)NNC(=O)c1cnccn1
InChIKey: CBCDCNRBQNLIQI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.74, ALogP 1.28, HBA 5, HBD 2, PSA 93.21, QED 0.83
Compound (SMILES): CCOCCCn1c(SCC(=O)NCc2ccco2)nc2c(sc3ccccc32)c1=O
InChIKey: MFQZXYBMMXSVSL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 457.58, ALogP 4.04, HBA 8, HBD 1, PSA 86.36, QED 0.22
Compound (SMILES): O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1cccc3ncccc13)C2=O)c1ccc(Cl)cc1
InChIKey: SECHDVIRWOCMFM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 470.87, ALogP 4.73, HBA 6, HBD 0, PSA 93.64, QED 0.24
Compound (SMILES): Nc1ccc(Oc2ccc3c(c2)OCO3)cc1
InChIKey: QPOCERUJLCNHEI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 229.24, ALogP 2.79, HBA 4, HBD 1, PSA 53.71, QED 0.8
Compound (SMILES): O=C(Oc1ccc(Cl)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: QQLTUKQDXPFTDK-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 362.77, ALogP 3.3, HBA 6, HBD 0, PSA 81.91, QED 0.36
Compound (SMILES): CCOc1cc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1OC
InChIKey: ARVFJHMNGZAGLN-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 35397.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.44, ALogP 4.43, HBA 4, HBD 0, PSA 24.94, QED 0.72
Compound (SMILES): O=C(O)C(=O)O.c1ccc(-c2ccccc2OCCOCCN2CCOCC2)cc1
InChIKey: JFZSLZKFABJBNT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 327.42, ALogP 3.08, HBA 4, HBD 0, PSA 30.93, QED 0.7
Compound (SMILES): CC(=O)c1cc(O)c2ccccc2c1O
InChIKey: CKLPUCARSNJTSJ-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 202.21, ALogP 2.45, HBA 3, HBD 2, PSA 57.53, QED 0.55
Compound (SMILES): CC(C)S(=O)(=O)c1csc(NC(=O)Nc2ccc(Cl)cc2)c1Cl
InChIKey: OUGHAXAUJATQGA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.32, ALogP 4.88, HBA 4, HBD 2, PSA 75.27, QED 0.78
Compound (SMILES): CCOC(=O)c1sc2nc(CC(=O)OC)nc(N(C)CCc3ccccn3)c2c1C
InChIKey: PGKAARLNTVQLAX-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 428.51, ALogP 2.97, HBA 9, HBD 0, PSA 94.51, QED 0.51
Compound (SMILES): CN(C)C=O.Cc1cc(C)nc(NC(=O)CSc2nc3cc(Cl)ccc3s2)n1
InChIKey: SKBKHBYNZYJYAT-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 437.98
Compound (SMILES): COc1ccc(Cn2c(-c3ccc(C)cc3)c[n+]3ccccc23)cc1.[Br-]
InChIKey: BCQLUFTVCRPODZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 329.42, ALogP 4.26, HBA 2, HBD 0, PSA 18.26, QED 0.51
Compound (SMILES): O=C(CCC(=O)N1CCc2ccccc21)Nc1ccccc1
InChIKey: MFRMVYQCSIERFW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 294.35, ALogP 2.99, HBA 2, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): COc1ccc(NC(=O)c2cc(-c3ccccc3)on2)cc1
InChIKey: KDWYGVPZBFLIAF-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 294.31, ALogP 3.6, HBA 4, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): O=C(Cc1csc(Nc2nc(S)nc3ccccc23)n1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: JXVXAPGFAMTKIN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 530.6, ALogP 5.03, HBA 8, HBD 2, PSA 74.25, QED 0.28
Compound (SMILES): O=C(O)c1ccccc1NS(=O)(=O)c1ccc(NN=C(S)Nc2ccc(OC(F)F)cc2)c([N+](=O)[O-])c1
InChIKey: FLPRHUCJGALWQU-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 553.53, ALogP 4.42, HBA 8, HBD 5, PSA 172.26, QED 0.08
Compound (SMILES): COc1ccc(OCC(=O)Sc2ccc(C)cc2)cc1
InChIKey: QTCZVBPJWUHMRY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 288.37, ALogP 3.7, HBA 4, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): O=C(Nc1cccc2ccccc12)N1CCOCC1
InChIKey: LDGZSWAPMYOPKW-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 256.31, ALogP 2.7, HBA 2, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): O=C(Nc1nnc(Cc2ccccc2)s1)c1ccccc1
InChIKey: JFKSRRAIOBTMMQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 295.37, ALogP 3.38, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CN1Cc2sc(NC(=S)NC(=O)c3ccccc3)c(C#N)c2CC1(C)C
InChIKey: UISUIXNIEAADCJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.53, ALogP 3.51, HBA 5, HBD 2, PSA 68.16, QED 0.78
Compound (SMILES): Cc1ccc(-c2c[n+](Cc3cccc(Cl)c3)c3n2CCC3)cc1.[Br-]
InChIKey: NQFZOMBHURTECR-UHFFFAOYSA-M
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 = 12156 nM (pChEMBL 4.920000076293945)
Descriptors: MW 323.85, ALogP 4.4, HBA 1, HBD 0, PSA 8.81, QED 0.63
Compound (SMILES): COc1ccc(N/C=C2/Sc3ccccc3NC2=O)cc1
InChIKey: ZRNZQHWDJOYNNU-XNTDXEJSSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 298.37, ALogP 3.69, HBA 4, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(COc2ccccc2)cc1
InChIKey: VKEONZDWMBRAKL-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 416.52, ALogP 5.06, HBA 3, HBD 1, PSA 58.64, QED 0.53
Compound (SMILES): CCOC(=O)c1c(NS(=O)(=O)c2ccc(Br)cc2)sc2c1CCC2
InChIKey: XPRSOEYQVBCIIE-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  100000 nM (pChEMBL 4)
Descriptors: MW 430.35, ALogP 3.98, HBA 5, HBD 1, PSA 72.47, QED 0.73
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)c1C
InChIKey: UCUDEHAHYUJTCK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 481.96, ALogP 3.07, HBA 6, HBD 2, PSA 125.64, QED 0.46
Compound (SMILES): CCc1ccc(NC2=NCC(=O)N2Cc2ccc3c(c2)OCO3)cc1
InChIKey: BUTCDECIEXNSHK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.38, ALogP 2.79, HBA 5, HBD 1, PSA 63.16, QED 0.93
Compound (SMILES): Clc1ccc(COc2ccccn2)cc1Cl
InChIKey: KDBWDTDXPVPKII-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 254.12, ALogP 3.97, HBA 2, HBD 0, PSA 22.12, QED 0.83
Compound (SMILES): Cc1cc(=O)oc2c(CN3CCN(C)CC3)c(O)c(Cl)cc12
InChIKey: MRRIFYRIMPPXSU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.79, ALogP 2.21, HBA 5, HBD 1, PSA 56.92, QED 0.86
Compound (SMILES): COc1ccc(OC)c(Nc2nc(=O)c3cccnc3s2)c1
InChIKey: OJZDSQQBUYCBJW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 315.35, ALogP 2.81, HBA 7, HBD 1, PSA 73.34, QED 0.8
Compound (SMILES): COc1cc(C(=O)Nc2nccs2)ccc1OCc1c(C)noc1C
InChIKey: JEGWQZMDHIJTEL-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 359.41, ALogP 3.59, HBA 7, HBD 1, PSA 86.48, QED 0.72
Compound (SMILES): Cc1nc(S(=O)(=O)NC2CCCCC2)c(C#N)c(C)c1Cl
InChIKey: RLGUKGSBVIXJCK-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 327.84, ALogP 2.83, HBA 4, HBD 1, PSA 82.85, QED 0.92
Compound (SMILES): Cc1ccc2oc(=O)c3cnn(CC(=O)N4CCc5ccccc5C4)c3c2c1
InChIKey: YALWURMPBDWFTF-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 373.41, ALogP 3.04, HBA 5, HBD 0, PSA 68.34, QED 0.51
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NNc3nc4cc(C)cc(C)c4s3)cc2)CC1
InChIKey: AVFUJRZKCHGNOF-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 517.63, ALogP 3.13, HBA 8, HBD 2, PSA 120.94, QED 0.48
Compound (SMILES): CCC(=O)Nc1ccccc1Sc1ncnc2scc(-c3ccccc3)c12
InChIKey: RGXVYXJYRRZNBU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.52, ALogP 5.86, HBA 5, HBD 1, PSA 54.88, QED 0.43
Compound (SMILES): OC1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1
InChIKey: NPTPSTMWVJJQKD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.4, ALogP 3.22, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): COc1ccc2cc(/C=C3\SC(=S)NC3=O)c(N3CCOCC3)nc2c1
InChIKey: PTQLQVYOKXZJGW-DHDCSXOGSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 387.49, ALogP 2.57, HBA 7, HBD 1, PSA 63.69, QED 0.64
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1ccncc1)N1CCC(Cc2ccccc2)CC1
InChIKey: UEQGZQMAJYVFRO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  9750 nM (pChEMBL 5.011000156402588)
Descriptors: MW 404.56, ALogP 4.26, HBA 6, HBD 0, PSA 59.73, QED 0.59
Compound (SMILES): COC(=O)c1cc2sccc2n1Cc1nc(-c2ccc(OC)cc2)oc1C
InChIKey: WQMYBJRJJFUFTR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 382.44, ALogP 4.51, HBA 7, HBD 0, PSA 66.49, QED 0.48
Compound (SMILES): CCCc1nc2ccccc2n1Cc1ccccc1OC
InChIKey: OHKSIZCAGJQRHF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 280.37, ALogP 4.05, HBA 3, HBD 0, PSA 27.05, QED 0.7
Compound (SMILES): O=c1c(-c2cc3ccccc3o2)[n+]([O-])c2ccccc2n1OCc1ccccn1
InChIKey: XVRGSGIEBVBJFM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 385.38, ALogP 3.07, HBA 6, HBD 0, PSA 84.2, QED 0.35
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc2c(c1NCCO)C(=O)c1ccccc1C2=O
InChIKey: AQTIOANXHLOZDH-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 409.49, ALogP 1.94, HBA 6, HBD 3, PSA 98.74, QED 0.5
Compound (SMILES): Cc1ccc(-n2c(=O)[nH]cc(C(=O)N3CCc4ccccc43)c2=O)cc1C
InChIKey: NXIMATATEHWWMW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 361.4, ALogP 2.35, HBA 4, HBD 1, PSA 75.17, QED 0.76
Compound (SMILES): Cc1ccc(-c2nnc(N3CCN(C(=O)CSc4nc[nH]n4)CC3)c3ccccc23)cc1
InChIKey: JETHZSGIMUZAHA-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  1070 nM (pChEMBL 5.9710001945495605)
Descriptors: MW 445.55, ALogP 3.16, HBA 7, HBD 1, PSA 90.9, QED 0.47
Compound (SMILES): Cn1c(=S)[nH]c2scc(-c3cccs3)c2c1=O
InChIKey: CNZOKYUTOACRRW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 280.4, ALogP 3.39, HBA 5, HBD 1, PSA 37.79, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nnc(-c3cccnc3)s2)cc1
InChIKey: PFMPCZHIFGMHGH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 445.53, ALogP 2.4, HBA 8, HBD 1, PSA 114.38, QED 0.62
Compound (SMILES): c1ccc2c(CSc3[nH]cnc4ncnc3-4)cccc2c1
InChIKey: BGMSTNYJYPSLHN-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O95264
Assay: Inhibition of human 5-HT3AB receptor expressed in transient A201 cells after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 292.37, ALogP 3.75, HBA 4, HBD 1, PSA 54.46, QED 0.46
Compound (SMILES): COC(=O)c1c(NC(=O)CC2Nc3ccccc3NC2=O)sc(C)c1C
InChIKey: OIDDOXKDCRQUHP-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 373.43, ALogP 2.91, HBA 6, HBD 3, PSA 96.53, QED 0.72
Compound (SMILES): Cc1c(C(=O)COC(C)(C)C)[nH]c2ccccc12
InChIKey: ACORVDJWNXVBGX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 245.32, ALogP 3.47, HBA 2, HBD 1, PSA 42.09, QED 0.84
Compound (SMILES): c1csc(CNc2[nH]cnc3ncnc2-3)c1
InChIKey: JYIRPMVEWLTUGX-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 231.28, ALogP 1.98, HBA 5, HBD 2, PSA 66.49, QED 0.72
Compound (SMILES): O=C(NCc1ccco1)c1ccccc1F
InChIKey: CTVXQCNVWROXPQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 219.22, ALogP 2.35, HBA 2, HBD 1, PSA 42.24, QED 0.86
Compound (SMILES): O=C1CCCc2ccccc2N1Cc1ccccc1Cl
InChIKey: WCLHLAGQAHIMDR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 285.77, ALogP 4.21, HBA 1, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): CCOC(=O)c1sc(C)c2c1NC(C)(c1cccs1)NC2=O
InChIKey: UGUSFEIFDZORLU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 336.44, ALogP 3.32, HBA 6, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1cccc(C(=O)N(CC)CC)c1.[Br-]
InChIKey: QGZOQXAQNKXMKA-UHFFFAOYSA-M
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.68, ALogP 6.94, HBA 1, HBD 0, PSA 24.19, QED 0.19
Compound (SMILES): COc1ccc(C(=O)CCN2CCc3cc(OC)c(OC)cc3C2)cc1.Cl
InChIKey: CMAOROWEWUSABP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 355.43, ALogP 3.34, HBA 5, HBD 0, PSA 48, QED 0.71
Compound (SMILES): CC(C)CCNC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3
InChIKey: AFNNHLBRONEEMM-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 329.4, ALogP 2.82, HBA 4, HBD 1, PSA 68.54, QED 0.83
Compound (SMILES): CCOC(=O)COc1ccc(S(=O)(=O)NCc2ccncc2)cc1
InChIKey: INMOBAGWVIAPNU-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for antagonists of galanin receptor 2 (GalR2): a cell-based high-throughput screening assay for inhibitors of beta-lactamase activity. (Class of assay: confirmatory) [Related pubchem assays: 828, 1225, 866 ]
Measurement: IC50 > 42000 nM (pChEMBL 4.376999855041504)
Descriptors: MW 350.4, ALogP 1.5, HBA 6, HBD 1, PSA 94.59, QED 0.73
Compound (SMILES): c1coc(-c2nnc3sc(C4CCCCC4)nn23)c1
InChIKey: SWTUPSNBTSPBIH-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 274.35, ALogP 3.49, HBA 6, HBD 0, PSA 56.22, QED 0.72
Compound (SMILES): CCN=C(S)NCCc1c(C=C2C(=O)N(C)C(=O)N(C)C2=O)[nH]c2ccccc12
InChIKey: HXDRDICGPDBLBO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.5, ALogP 2.04, HBA 4, HBD 3, PSA 97.87, QED 0.23
Compound (SMILES): COc1cccc(-c2csc(N3CCN(C(S)=Nc4ccccc4Cl)CC3)n2)c1
InChIKey: ODTAEOWKFQKONH-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 445.01, ALogP 5.21, HBA 5, HBD 1, PSA 40.96, QED 0.34
Compound (SMILES): Cc1cc(C)n2nc(-c3sccc3-n3cccc3)cc2n1
InChIKey: FLNVTPWQXXHJIQ-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 294.38, ALogP 3.87, HBA 5, HBD 0, PSA 35.12, QED 0.56