lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1c2ccccc2sn1-c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: NDBAIHGDDWYLGY-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 360.46, ALogP 2.84, HBA 5, HBD 0, PSA 59.38, QED 0.72
Compound (SMILES): CC1=NN(C(N)=S)C(=O)C1N=Nc1ccccc1C
InChIKey: KZDYVCZKNAMYNP-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 = 100 nM (pChEMBL 7)
Descriptors: MW 275.34, ALogP 1.91, HBA 5, HBD 1, PSA 83.41, QED 0.66
Compound (SMILES): O=C1OC(c2ccccc2)=N/C1=C\C=C\c1ccco1
InChIKey: CIIVDZAOJONZNU-NDUUIVGLSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463216, AID493002]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.27, ALogP 3.18, HBA 4, HBD 0, PSA 51.8, QED 0.63
Compound (SMILES): c1ccc(-c2nc(CSc3n[nH]c(-c4cccs4)n3)cs2)cc1
InChIKey: XGYBZAGCTWLSSZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 356.5, ALogP 4.95, HBA 6, HBD 1, PSA 54.46, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1ccc(C(=S)N2CCCC2)o1
InChIKey: LNTMERMVWRMWOQ-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.36, ALogP 3.63, HBA 4, HBD 0, PSA 59.52, QED 0.49
Compound (SMILES): Cc1c(C(=O)O)cccc1-c1ccc(/C=C2/NC(=O)N(c3ccccc3)C2=O)o1
InChIKey: BOOSVHLICMMPFN-LDADJPATSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 388.38, ALogP 4.05, HBA 4, HBD 2, PSA 99.85, QED 0.52
Compound (SMILES): CCn1nc(C)c(/C=C2\CCCC3=C2OC(N)=C(C#N)C3c2c(C)nn(CC)c2C)c1C
InChIKey: MTEOLTPQUYIJGB-LDADJPATSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 432.57, ALogP 4.68, HBA 7, HBD 1, PSA 94.68, QED 0.76
Compound (SMILES): COc1ccccc1NC(=O)CC1Nc2ccccc2NC1=O
InChIKey: ADBJRYXMRWOLKF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.34, ALogP 2.46, HBA 4, HBD 3, PSA 79.46, QED 0.81
Compound (SMILES): O=C1c2ccccc2-c2nc3ccccc3nc21
InChIKey: GUGBQOJXKJAMTE-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 232.24, ALogP 2.84, HBA 3, HBD 0, PSA 42.85, QED 0.47
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(=O)c1cc(OCC(=O)N3CCN(C)CC3)ccc1O2
InChIKey: DAGKWGGLFSGSPX-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.49, ALogP 1.19, HBA 6, HBD 0, PSA 79.39, QED 0.74
Compound (SMILES): C=CCn1c(O)c(N=NC(=S)Nc2ccc(OC)cc2)c2ccccc21
InChIKey: PXEBMCUAKGLGMG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.45, ALogP 5.02, HBA 5, HBD 2, PSA 71.14, QED 0.38
Compound (SMILES): CCn1c(=O)c(=O)[nH]c2cc(C(=O)NC3CCCc4ccccc43)ccc21
InChIKey: DTVQDPXRPMARHH-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 363.42, ALogP 2.52, HBA 4, HBD 2, PSA 83.96, QED 0.7
Compound (SMILES): O=C1C(Cl)=C(N2CCCCC2)C(=O)N1c1ccccc1Cl
InChIKey: GXAAKFNVNNIXNC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.2, ALogP 3.15, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): COc1ccc(-c2csc(N3N=C(C)C(C)C3=O)n2)cc1
InChIKey: WLMFAVQCCLKVMA-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 301.37, ALogP 3.18, HBA 5, HBD 0, PSA 54.79, QED 0.87
Compound (SMILES): Cn1c(=O)c2nc(NNC(=O)c3ccccc3)cnc2n(C)c1=O
InChIKey: GZZKBMRYPJAOKS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.32, ALogP -0.22, HBA 8, HBD 2, PSA 110.91, QED 0.64
Compound (SMILES): CC1(c2ccccc2)CC(C)(C)N2C(=O)/C(=C3\SC(=S)NC3=O)c3cccc1c32
InChIKey: GGUKORRAAAWTGU-VLGSPTGOSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 420.56, ALogP 4.38, HBA 4, HBD 1, PSA 49.41, QED 0.55
Compound (SMILES): c1ccc(Nc2cccc(Nc3ccccc3)n2)cc1
InChIKey: VTANJBBCJPIRSD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 261.33, ALogP 4.57, HBA 3, HBD 2, PSA 36.95, QED 0.72
Compound (SMILES): CCc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)cc1
InChIKey: RHOIYVBQLFGPEX-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 369.49, ALogP 3.21, HBA 4, HBD 2, PSA 53.6, QED 0.81
Compound (SMILES): CN(C)S(=O)(=O)Oc1cccc(C(=O)Nc2ccc(Cl)c(Cl)c2)c1
InChIKey: TYXPLGSWKHQTAV-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.26, ALogP 3.43, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): COc1ccc(C(=O)NNC(=O)c2ccccn2)cc1
InChIKey: IIVGGZPSIBJXJU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 271.28, ALogP 1.16, HBA 4, HBD 2, PSA 80.32, QED 0.82
Compound (SMILES): O=C(NCc1cccs1)c1cccc(Nc2nc3cc(Br)ccc3[nH]2)c1
InChIKey: TZRYOVKPUJBBEZ-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  38714 nM (pChEMBL 4.4120001792907715)
Descriptors: MW 427.33, ALogP 5.06, HBA 4, HBD 3, PSA 69.81, QED 0.42
Compound (SMILES): COC1(NS(=O)(=O)c2ccc(C)cc2)C(Cl)=C(Cl)C(=O)c2ccccc21
InChIKey: FAJWYJXYEQZDGW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 412.29, ALogP 3.66, HBA 4, HBD 1, PSA 72.47, QED 0.78
Compound (SMILES): O=C1c2ccccc2C(Nc2ccc3c(c2)OCO3)N1Cc1ccc2c(c1)OCO2
InChIKey: QKMSRLARLWHSGU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 402.41, ALogP 3.91, HBA 6, HBD 1, PSA 69.26, QED 0.71
Compound (SMILES): Oc1ccc(N=Nc2ccc3ccccc3c2)cc1
InChIKey: SDOPORHPKVAKOO-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 248.28, ALogP 4.96, HBA 3, HBD 1, PSA 44.95, QED 0.64
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N1CCN(c2nc(-c3ccccc3)cs2)CC1
InChIKey: QZLPZPBQKBYNRP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 422.6, ALogP 4.61, HBA 4, HBD 1, PSA 48.47, QED 0.79
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2sc3nc(-c4ccc(OC)cc4)cn3c2C)C1
InChIKey: WVQYILYLXAARSR-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 427.53, ALogP 3.8, HBA 7, HBD 0, PSA 73.14, QED 0.58
Compound (SMILES): CCOc1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)c(OCC)cc1-n1cnnn1
InChIKey: UTOWJQUGCQYGKS-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 16840 nM (pChEMBL 4.769999980926514)
Descriptors: MW 493.59, ALogP 3.85, HBA 8, HBD 0, PSA 99.44, QED 0.31
Compound (SMILES): COC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)/C=C/C(=O)O
InChIKey: TXGSTHFVVXXQSX-VOTSOKGWSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 4016 nM (pChEMBL 5.400000095367432)
Descriptors: MW 365.79, ALogP 3.43, HBA 5, HBD 2, PSA 92.7, QED 0.63
Compound (SMILES): COc1ccc(C(C)(C)C)cc1NC(=O)Nc1ccc2c(c1)OCO2
InChIKey: GEAMHMBWFNQRTB-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 8963 nM (pChEMBL 5.050000190734863)
Descriptors: MW 342.4, ALogP 4.37, HBA 4, HBD 2, PSA 68.82, QED 0.87
Compound (SMILES): COc1ccc(C(=O)NNC(=O)c2ccccn2)cc1
InChIKey: IIVGGZPSIBJXJU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 8774 nM (pChEMBL 5.059999942779541)
Descriptors: MW 271.28, ALogP 1.16, HBA 4, HBD 2, PSA 80.32, QED 0.82
Compound (SMILES): O=C(O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccn1)N2
InChIKey: QTKRLZDSHXZXNP-IIYDPXPESA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493244, AID504337, AID504635]
Measurement: IC50 > 71485 nM (pChEMBL 4.145999908447266)
Descriptors: MW 292.34, ALogP 3.61, HBA 3, HBD 2, PSA 62.22, QED 0.83
Compound (SMILES): O=C(O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccn1)N2
InChIKey: QTKRLZDSHXZXNP-IIYDPXPESA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493244, AID504337, AID504635]
Measurement: IC50 > 71485 nM (pChEMBL 4.145999908447266)
Descriptors: MW 292.34, ALogP 3.61, HBA 3, HBD 2, PSA 62.22, QED 0.83
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1cccs1
InChIKey: BNTMXQAGHQBNOD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.37, ALogP 4.81, HBA 4, HBD 1, PSA 55.13, QED 0.59
Compound (SMILES): N.S=C(S)N1CCCC1
InChIKey: MDDIUTVUBYEEEM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 147.27, ALogP 1.3, HBA 1, HBD 1, PSA 3.24, QED 0.41
Compound (SMILES): c1ccc(-n2nc3ccc4c[nH]nc4c3n2)cc1
InChIKey: ZJLOSMWJMHUMIV-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 235.25, ALogP 2.3, HBA 4, HBD 1, PSA 59.39, QED 0.55
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1ccc2c(c1)OCO2
InChIKey: CGXZQWUEHHMFGV-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 320.14, ALogP 3.43, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CC(O)CCl
InChIKey: IPWKIXLWTCNBKN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 219.63, ALogP 0.7, HBA 5, HBD 1, PSA 81.19, QED 0.46
Compound (SMILES): CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: MRGSFNBCDBQOIV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 484.51, ALogP 4.61, HBA 8, HBD 2, PSA 117.49, QED 0.41
Compound (SMILES): O=C(NNC(=O)c1ccc2ccccc2c1O)c1ccccc1Cl
InChIKey: JUTCXQKPZCUMHM-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94105 nM (pChEMBL 4.026000022888184)
Descriptors: MW 340.77, ALogP 3.27, HBA 3, HBD 3, PSA 78.43, QED 0.63
Compound (SMILES): CCOC(=O)c1sc(Nc2nc3cc4c(cc3s2)OCO4)cc1C
InChIKey: VNAHEMQVRWXNIJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 362.43, ALogP 4.32, HBA 8, HBD 1, PSA 69.68, QED 0.7
Compound (SMILES): N#CC1=C(N)N=C(S)C(C(N)=O)C1c1ccc([N+](=O)[O-])cc1
InChIKey: YLLJOOVVIFCYNE-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 317.33, ALogP 0.82, HBA 6, HBD 3, PSA 148.4, QED 0.43
Compound (SMILES): COc1ccc(-c2nc(C#N)c(NCCc3ccccc3)o2)cc1
InChIKey: XDDJZSAWXWLKSU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 319.36, ALogP 3.88, HBA 5, HBD 1, PSA 71.08, QED 0.75
Compound (SMILES): Cc1ccccc1CS(=O)(=O)c1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1
InChIKey: OPZXUEIGPNYNBQ-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4). (Class of assay: confirmatory) [Related pubchem assays: 1524 (Confirmation in triplicates.), 1510 (Primary screen.)]
Measurement: IC50 = 1694 nM (pChEMBL 5.769999980926514)
Descriptors: MW 457.55, ALogP 4.16, HBA 7, HBD 1, PSA 111.39, QED 0.57
Compound (SMILES): Cc1c2c(nc3ccccc13)-c1cccc(=O)n1C2
InChIKey: ZMTCYAIQIWKGIG-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 248.29, ALogP 2.73, HBA 3, HBD 0, PSA 34.89, QED 0.48
Compound (SMILES): c1ccc(CSc2nnc(-c3ccco3)c(-c3ccco3)n2)cc1
InChIKey: QKTJLQPSNJEMRD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 335.39, ALogP 4.68, HBA 6, HBD 0, PSA 64.95, QED 0.49
Compound (SMILES): CCCCn1c(SCC(=O)NCc2ccco2)nc2ccc(N3CCOCC3)cc2c1=O
InChIKey: GLJHZADVTMFTGX-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 456.57, ALogP 3.03, HBA 8, HBD 1, PSA 89.6, QED 0.39
Compound (SMILES): N=c1c(C(=O)NC2CCCC2)cc2c(=O)n3ccccc3nc2n1C1CCCC1
InChIKey: WSMRFHOWYRGFDM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 391.48, ALogP 2.92, HBA 6, HBD 2, PSA 92.25, QED 0.67
Compound (SMILES): Cc1n[nH]c(S/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)C(=O)O)n1
InChIKey: INSAVBKVMGKBDP-RIYZIHGNSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 361.81, ALogP 4.24, HBA 5, HBD 2, PSA 92.01, QED 0.52
Compound (SMILES): Oc1cccc(NC(=S)N=Nc2c(O)[nH]c3ccccc23)c1
InChIKey: SHCOKJXUBHABPM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.35, ALogP 4.06, HBA 4, HBD 4, PSA 93, QED 0.42
Compound (SMILES): CCOc1ccc(N(C)S(=O)(=O)c2ccc3ncc(C(=O)NCC4CCCO4)c(O)c3c2)cc1
InChIKey: IKEIAIGEDXVXHL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 485.56, ALogP 3.07, HBA 7, HBD 2, PSA 118.06, QED 0.5
Compound (SMILES): Cc1ccc(NC(=S)c2nc3ccccc3s2)cc1
InChIKey: QZYRZWIGCKUOJH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 284.41, ALogP 4.39, HBA 3, HBD 1, PSA 24.92, QED 0.71
Compound (SMILES): CCOC(=O)c1c(NS(=O)(=O)c2ccccc2)n(CCCOC)c2nc3ccccc3nc12
InChIKey: DRACJKWGTDYKRU-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 468.54, ALogP 3.6, HBA 8, HBD 1, PSA 112.41, QED 0.29
Compound (SMILES): CC(Nc1nc(N2CCCCC2)nc2ccccc12)c1ccccc1
InChIKey: IVHLLLANKSUTQN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.45, ALogP 4.79, HBA 4, HBD 1, PSA 41.05, QED 0.75
Compound (SMILES): Brc1cc(Br)c2nc(-c3cccs3)ccc2c1
InChIKey: PTYRKABTXKOOKE-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 369.08, ALogP 5.49, HBA 2, HBD 0, PSA 12.89, QED 0.55
Compound (SMILES): CSc1nnc(-c2cc3c(s2)-c2ccccc2CC3)o1
InChIKey: YTESSBCNMNDZIN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 300.41, ALogP 4.29, HBA 5, HBD 0, PSA 38.92, QED 0.66
Compound (SMILES): CCc1ccccc1N(CC)C(=O)CCc1nc(-c2ccc(C)cc2)no1
InChIKey: YZWKOVLMMJEJLP-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 363.46, ALogP 4.59, HBA 4, HBD 0, PSA 59.23, QED 0.62
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3nccs3)c3ccccc3n2)o1
InChIKey: RHNBVKALIHUDKQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 335.39, ALogP 4.51, HBA 5, HBD 1, PSA 68.02, QED 0.6
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccco2)C(C#N)=C(SCc2ccccc2)N1
InChIKey: AYDANJDAOOZDBM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.53, ALogP 5.55, HBA 5, HBD 2, PSA 78.06, QED 0.54
Compound (SMILES): COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(Oc3ccccc3)nc21
InChIKey: LITHCOGKXKTONU-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.38, ALogP 3.57, HBA 7, HBD 0, PSA 79.13, QED 0.48
Compound (SMILES): Cc1cc(C)cc(OCC(=O)N2N=C(C(F)(F)F)CC2(O)C(C)(C)C)c1
InChIKey: OUPSMYKYXZIEPS-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 5910 nM (pChEMBL 5.230000019073486)
Descriptors: MW 372.39, ALogP 3.57, HBA 4, HBD 1, PSA 62.13, QED 0.88
Compound (SMILES): CCCC(=O)Nc1ccc(-c2nc3cc(C)c(C)cc3o2)c(O)c1
InChIKey: GXPQJMVSJZTACP-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 324.38, ALogP 4.56, HBA 4, HBD 2, PSA 75.36, QED 0.74
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccc(C(N)=O)cc1.[Br-]
InChIKey: ZTOVMCASWOXRHW-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 347.57, ALogP 5.55, HBA 1, HBD 1, PSA 46.97, QED 0.31
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NNc3nc4c(C)c(C)ccc4s3)cc2)CC1
InChIKey: RZEVTLSRXGMYAT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 517.63, ALogP 3.13, HBA 8, HBD 2, PSA 120.94, QED 0.48
Compound (SMILES): COC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCc1c(-c2ccccc2)[nH]c2c(F)cc(F)cc12
InChIKey: OPNMQSFIGUSHDH-FQEVSTJZSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 485.54, ALogP 3.15, HBA 4, HBD 4, PSA 135.59, QED 0.14
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(C(=O)O)c2)oc1C
InChIKey: CDOHCIHCVLOXNK-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4352 nM (pChEMBL 5.360000133514404)
Descriptors: MW 259.26, ALogP 2.85, HBA 3, HBD 2, PSA 79.54, QED 0.89
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CCN(Cc3ccncc3)CC2)CC1
InChIKey: QYNHYAPAFPCACO-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 485.47, ALogP 5.64, HBA 3, HBD 0, PSA 36.44, QED 0.53
Compound (SMILES): c1coc(C2Nc3cccc4cccc(c34)N2)c1
InChIKey: ULYJQHBTOHTGKS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 236.27, ALogP 3.97, HBA 3, HBD 2, PSA 37.2, QED 0.67
Compound (SMILES): COc1ccc(Sc2ccc(NC(=O)c3ccccc3Cl)cc2C#N)cc1
InChIKey: YZMLAJBOSVHFEW-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response Follow up to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1915, 1914, 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 394.88, ALogP 5.62, HBA 4, HBD 1, PSA 62.12, QED 0.61
Compound (SMILES): COc1ccc2c3c(cccc13)C(=O)N(O)C2=O
InChIKey: JNZJPCRGQNFNFC-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 243.22, ALogP 1.83, HBA 4, HBD 1, PSA 66.84, QED 0.61
Compound (SMILES): CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2cccc(O)c2)C(=O)C1
InChIKey: CLQHKWHMJDYBFU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 384.47, ALogP 4.25, HBA 5, HBD 2, PSA 91.67, QED 0.76
Compound (SMILES): O=C(Nc1ccc2c(c1)nc1n2CCN(C2CCCCC2)C1)NC1CCCCC1
InChIKey: HCPZYTBWQCFSGX-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 395.55, ALogP 4.64, HBA 4, HBD 2, PSA 62.19, QED 0.8
Compound (SMILES): Cc1ccc(CNc2oc(-c3cccs3)nc2C#N)cc1
InChIKey: OTYCRDSNRVOPTQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 295.37, ALogP 4.2, HBA 5, HBD 1, PSA 61.85, QED 0.78
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2nc3c(s2)CCCC3)cc1
InChIKey: ZVKWKVBRZGMCEC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 301.42, ALogP 3.34, HBA 4, HBD 1, PSA 45.23, QED 0.95
Compound (SMILES): CCCC(=O)N(C1CC(C)C(C#N)(C#N)C1(C#N)C#N)N(C)C
InChIKey: QCESUACIVCNKOD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late stage fluorescence dose response cell-based screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4). (Class of assay: confirmatory) [Related pubchem assays: 1524 (Confirmation screen (S1P4 antagonists).), 1510 (Primary screen (S1P4 antagonists).), 1853 (Summary AID (S1P4 antagonists).), 1692 (Dose response screen (S1P4 antagonists).)]
Measurement: IC50 = 9683 nM (pChEMBL 5.010000228881836)
Descriptors: MW 312.38, ALogP 1.57, HBA 6, HBD 0, PSA 118.71, QED 0.73
Compound (SMILES): O=C(c1cc2c(=O)n3ccccc3nc2s1)N1CCc2ccccc2C1
InChIKey: KAGDQGJUFLGKNI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.43, ALogP 3.11, HBA 5, HBD 0, PSA 54.68, QED 0.52
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccc(C#N)c3)nc3cnc(N4CCN(C)CC4)nc32)c1
InChIKey: SEGUHKASEGTBRB-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 467.53, ALogP 2.53, HBA 9, HBD 0, PSA 100.17, QED 0.44
Compound (SMILES): CC1CCCCC1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2
InChIKey: FXSYYMGBMPXVBO-OBGWFSINSA-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 444.53, ALogP 5.17, HBA 5, HBD 1, PSA 81.43, QED 0.55
Compound (SMILES): O=C(CSc1ncn(-c2ccccc2)n1)Nc1nc2c(s1)CCCC2
InChIKey: WDOAXLLMOUCONV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 371.49, ALogP 3.33, HBA 7, HBD 1, PSA 72.7, QED 0.7
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncncc3-c3ccccc3C(F)(F)F)c2c1
InChIKey: QGNATZKTENVQDQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.42, ALogP 5.31, HBA 4, HBD 2, PSA 62.83, QED 0.45
Compound (SMILES): CCOc1ccc(-[n+]2c(-c3ccc(OC)cc3)cn3c2CCCCC3)cc1.[Br-]
InChIKey: KZGMRJGDUZGHEG-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_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 2128 nM (pChEMBL 5.670000076293945)
Descriptors: MW 363.48, ALogP 4.57, HBA 3, HBD 0, PSA 27.27, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc3c4c(oc3c3ccccc23)CC(C)(C)CC4=O)cc1
InChIKey: VQIHVNJYEXYLGL-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 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 449.53, ALogP 5.55, HBA 5, HBD 1, PSA 85.61, QED 0.44
Compound (SMILES): CSC1=N/C(=C\C=C\c2cccs2)C(=O)S1
InChIKey: MYVZLCKDZMGVKR-RXXVAJQJSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 267.4, ALogP 3.64, HBA 5, HBD 0, PSA 29.43, QED 0.77
Compound (SMILES): C[C@@H](Cc1ccc(Cl)cc1Cl)NO.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: LPLWMYVFXQJTQF-RGMNGODLSA-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 220.1, ALogP 2.9, HBA 2, HBD 2, PSA 32.26, QED 0.77
Compound (SMILES): Cc1ccccc1OCc1n(CC(=O)OC2CC(C)CCC2C(C)C)c2ccccc2[n+]1C.[Cl-]
InChIKey: QHXMRHJAZZIQTP-UHFFFAOYSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 449.62, ALogP 5.36, HBA 4, HBD 0, PSA 44.34, QED 0.36
Compound (SMILES): O=C1CC(Sc2nnnn2-c2ccccc2)C(=O)N1c1cccc(Cl)c1
InChIKey: GCLCRIOQVGXDQE-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1: a luminescent tim23-1 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 385.84, ALogP 2.74, HBA 7, HBD 0, PSA 80.98, QED 0.64
Compound (SMILES): CN(C)C1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12.Cl
InChIKey: GVSJQNRGSCOSNJ-IWFZDMAHSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 464.86, ALogP 0.26, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): COc1ccc2cc(C#N)c(NC(C)C)nc2c1
InChIKey: RQZBJQXOIQSDLD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 241.29, ALogP 2.94, HBA 4, HBD 1, PSA 57.94, QED 0.9
Compound (SMILES): Oc1c(Br)cc(Br)cc1CNc1cccc2cccnc12
InChIKey: JOJRFRAIADIHPT-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 40200 nM (pChEMBL 4.400000095367432)
Descriptors: MW 408.09, ALogP 5.08, HBA 3, HBD 2, PSA 45.15, QED 0.64
Compound (SMILES): S=C(NCc1cccs1)Nc1cc(Cl)cc(Cl)c1
InChIKey: XMNMKWJRKWXYQW-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  24572 nM (pChEMBL 4.610000133514404)
Descriptors: MW 317.27, ALogP 4.54, HBA 2, HBD 2, PSA 24.06, QED 0.81
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(-c2nc(-c3ccccc3)c(-c3cccs3)[nH]2)c1
InChIKey: YXKUONDRYNBSNG-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 979 nM (pChEMBL 6.010000228881836)
Descriptors: MW 363.4, ALogP 5.09, HBA 5, HBD 2, PSA 92.05, QED 0.39
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(NCc3ccccc3)c2c1
InChIKey: FTJPAQJNFYOBOQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 330.39, ALogP 4.51, HBA 5, HBD 1, PSA 63.84, QED 0.6
Compound (SMILES): CCC(=O)N1CCN(c2ccccc2NC(=O)COc2cc(C)ccc2C(C)C)CC1
InChIKey: DIKHPAMJLDOPOJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.56, ALogP 4.19, HBA 4, HBD 1, PSA 61.88, QED 0.73