lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(=O)COC(=O)Cc2nnc(O)c3ccccc23)c(C)n1-c1ccc2c(c1)OCCO2
InChIKey: JEKFGCYJNLNKKU-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 473.49, ALogP 3.48, HBA 9, HBD 1, PSA 112.77, QED 0.33
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2cc(Br)ccc2oc1=O
InChIKey: ACCQVVWXUQYHBS-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 374.19, ALogP 3.82, HBA 4, HBD 1, PSA 68.54, QED 0.71
Compound (SMILES): CCCc1cc(O)n2nc(-c3ccc(Br)cc3)cc2n1
InChIKey: LBKNFLZNYJCMQK-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 332.2, ALogP 3.82, HBA 4, HBD 1, PSA 50.42, QED 0.79
Compound (SMILES): c1ccc(N2CCN(c3cnc4ccccc4n3)CC2)cc1
InChIKey: QGSFDXOMOOGDSK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 290.37, ALogP 2.96, HBA 4, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): C[C@@H](NC(=O)c1coc(=O)c(Br)c1)c1ccccc1
InChIKey: SOTZBYLFBOYDGJ-SECBINFHSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.16, ALogP 2.89, HBA 3, HBD 1, PSA 59.31, QED 0.95
Compound (SMILES): Cc1ccc2oc(Nc3nc(O)cc(-c4ccccc4)n3)nc2c1
InChIKey: ZSUJHRAMBUDSCS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 318.34, ALogP 4.04, HBA 6, HBD 2, PSA 84.07, QED 0.59
Compound (SMILES): NC(S)=NNc1cc(Cl)cc(Cl)c1
InChIKey: KJLLDURTKFHSJE-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 236.13, ALogP 2.56, HBA 2, HBD 3, PSA 50.41, QED 0.32
Compound (SMILES): COc1ccc(N2CSC3=C(C#N)C(c4cccs4)CC(=O)N3C2)cc1
InChIKey: XFMAVVIPHIDUBH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.5, ALogP 3.98, HBA 6, HBD 0, PSA 56.57, QED 0.8
Compound (SMILES): O=C(Nc1ccc(CSc2ccccc2)cc1)c1ccc(CN2CCOCC2)cc1
InChIKey: HODZVUNFLGXUQV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.56, ALogP 5.06, HBA 4, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCc3ccncc3)cc2)cc1
InChIKey: KUELMQAVLKNHFA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 318.38, ALogP 4.11, HBA 3, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): CC1=CN2C(=N)/C(=C/c3cn(CCCOc4ccccc4C)c4ccccc34)C(=O)N=C2S1
InChIKey: JMKITHPFSUADOC-PAMLCIOASA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 456.57, ALogP 5.59, HBA 5, HBD 1, PSA 70.68, QED 0.39
Compound (SMILES): Cc1ccnc(NC(=O)/C=C/c2cccs2)c1
InChIKey: YVGHONIDDFLTOD-SNAWJCMRSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 244.32, ALogP 3.1, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): N#CC1=C(N)C2=CCCC[C@H]2[C@H](c2cccc(F)c2)C1(C#N)C#N
InChIKey: IWSDVPIJHURQEI-PBHICJAKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.36, ALogP 3.42, HBA 4, HBD 1, PSA 97.39, QED 0.86
Compound (SMILES): CN(C)c1ccc(/C=C/[N+](=O)[O-])cc1
InChIKey: RIXCESCQOUSSJX-BQYQJAHWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 192.22, ALogP 2, HBA 3, HBD 0, PSA 46.38, QED 0.54
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc(C3Nc4ccccc4C(=O)N3O)o2)cc1
InChIKey: JNRJHSSQKROMAM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.38, ALogP 4.08, HBA 6, HBD 2, PSA 92.01, QED 0.53
Compound (SMILES): COc1ccc2nc3ccccc3nc2c1N
InChIKey: NXMHFOGBPMFZHN-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 225.25, ALogP 2.37, HBA 4, HBD 1, PSA 61.03, QED 0.51
Compound (SMILES): CC(=O)OCCNc1cc(N2CCN(C)CC2)c2noc3c2c1C(=O)c1ccccc1-3
InChIKey: YMYSPXFEXQIONX-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki > 66700 nM (pChEMBL 4.176000118255615)
Descriptors: MW 420.47, ALogP 2.77, HBA 8, HBD 1, PSA 87.91, QED 0.39
Compound (SMILES): C=CCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1cc2oc3ccccc3c2cc1OC
InChIKey: BDMGDPXBBZGXOX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 518.57, ALogP 5.82, HBA 8, HBD 1, PSA 91.41, QED 0.18
Compound (SMILES): CCOC(=O)c1c2ccc(OCC(=O)NN)cc2n2ccccc12
InChIKey: ONNYYHCXUXPIRO-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct 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 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 327.34, ALogP 1.64, HBA 6, HBD 2, PSA 95.06, QED 0.32
Compound (SMILES): CC(C)(C)C1CCC(C(=O)OCC(=O)c2ccc[nH]2)CC1
InChIKey: MJILJZHJJHBZMV-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 > 9120 nM (pChEMBL 5.039999961853027)
Descriptors: MW 291.39, ALogP 3.59, HBA 3, HBD 1, PSA 59.16, QED 0.68
Compound (SMILES): N#Cc1cc2c(=O)n3ccccc3nc2n(CCCn2ccnc2)c1=N
InChIKey: ODOSBTUTFNYYLR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.37, ALogP 1.29, HBA 8, HBD 1, PSA 104.76, QED 0.56
Compound (SMILES): O=S(=O)(Nc1ccc(O)c(Sc2nc3ccccc3s2)c1)c1cccc2ccccc12
InChIKey: IPPOOQHKZOXIIR-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 464.59, ALogP 6.11, HBA 6, HBD 2, PSA 79.29, QED 0.31
Compound (SMILES): O=C(NCc1ccco1)C1CCN(c2nc3ccccc3n2Cc2ccccc2F)CC1
InChIKey: ZJDFTCKBNOJBEZ-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 432.5, ALogP 4.35, HBA 5, HBD 1, PSA 63.3, QED 0.49
Compound (SMILES): N#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1NCc1cccnc1
InChIKey: ZIOZCHIGHDNIKG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 382.42, ALogP 4.8, HBA 6, HBD 1, PSA 83.97, QED 0.49
Compound (SMILES): CC1Cc2ccccc2N1C(=O)COc1nc2ccccc2nc1N1CCOCC1
InChIKey: JIKGSOYLLMHGLU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 404.47, ALogP 2.82, HBA 6, HBD 0, PSA 67.79, QED 0.67
Compound (SMILES): NC(=O)c1c(NC(=O)C2CCCO2)sc2c1CCC2
InChIKey: RFMLAKZJWGLPEF-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 280.35, ALogP 1.45, HBA 4, HBD 2, PSA 81.42, QED 0.88
Compound (SMILES): COc1ccccc1-c1nc(C#N)c(N2CCC(Cc3ccccc3)CC2)o1
InChIKey: XUPFXRGHJNKSBT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 373.46, ALogP 4.68, HBA 5, HBD 0, PSA 62.29, QED 0.65
Compound (SMILES): O=C(CSc1nnc2scc(-c3ccccc3)n12)Nc1nsc(-c2ccccc2)n1
InChIKey: RLPPDVJOSGSWOJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 450.57, ALogP 4.71, HBA 9, HBD 1, PSA 85.07, QED 0.38
Compound (SMILES): Fc1ccc(Nc2ccnc(Nc3ccc(F)cc3)n2)cc1
InChIKey: JMEJKVASDWENAK-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 298.3, ALogP 4.24, HBA 4, HBD 2, PSA 49.84, QED 0.76
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4ccc(O)nc4)cc3)sc2c1
InChIKey: KALOAZLRXMEBKH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 419.46, ALogP 4.17, HBA 7, HBD 2, PSA 101.41, QED 0.47
Compound (SMILES): Cc1cccc(NC(S)=NCC23C=CC(O2)C2C(=O)N(c4ccc(Cl)cc4)C(=O)C23)c1
InChIKey: NATUCWNZFXNFMR-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 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 453.95, ALogP 3.86, HBA 4, HBD 2, PSA 71, QED 0.24
Compound (SMILES): COc1ccc(Nc2ccc3c(c2)=NC2(CCCCC2)[N+]=3[O-])cc1
InChIKey: HWFYFSNVLANFJX-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 323.4, ALogP 2.72, HBA 4, HBD 1, PSA 59.69, QED 0.7
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)cc2c1OCO2
InChIKey: LEMYLEOOQWKHGO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 = 9236.48 nM (pChEMBL 5.03000020980835)
Descriptors: MW 354.32, ALogP 1.9, HBA 8, HBD 1, PSA 116.94, QED 0.87
Compound (SMILES): COc1ccc(-n2nc(C(=O)c3cccs3)cc(-c3nc4ccccc4[nH]3)c2=N)cc1
InChIKey: IQEPIQZUAYUFOR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 427.49, ALogP 4.2, HBA 7, HBD 2, PSA 96.65, QED 0.41
Compound (SMILES): N#C/C(=C\Nc1ccc2c(c1)OCCO2)c1nc2ccccc2[nH]1
InChIKey: MOSLLERFCQWUHO-VAWYXSNFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.34, ALogP 3.31, HBA 5, HBD 2, PSA 82.96, QED 0.72
Compound (SMILES): Cc1ccc2c(c1)-c1cc(C)nn1C(c1sccc1C)N2
InChIKey: RWQHEWFWLKRKOL-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 295.41, ALogP 4.51, HBA 4, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): Cc1nc2sc(C(=O)c3ccccc3)c(N)c2c2c1CCCC2
InChIKey: CGAFUKHGBRRBDA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 322.43, ALogP 4.3, HBA 4, HBD 1, PSA 55.98, QED 0.72
Compound (SMILES): COc1ccc(CN2C(=O)/C(=C\Nc3ccccc3C(=O)O)c3ccccc3C2=O)cc1
InChIKey: ZERNVEIBAJRATR-STZFKDTASA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 428.44, ALogP 4.03, HBA 5, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): COc1ccc(Cl)cc1N(C)C(=O)CCc1nc(-c2ccc(C)cc2)no1
InChIKey: PSCDQAOHXZYSLF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 385.85, ALogP 4.3, HBA 5, HBD 0, PSA 68.46, QED 0.63
Compound (SMILES): Cc1ccc(-n2nc3c(c2NC(=O)/C=C\c2ccc4c(c2)OCO4)CSC3)cc1
InChIKey: WUYVBSRCBSYWEE-UITAMQMPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.48, ALogP 4.31, HBA 6, HBD 1, PSA 65.38, QED 0.66
Compound (SMILES): Cc1ccc(Cn2c(CN(C)Cc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: XKDDPOBSDPICRS-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 417.51, ALogP 2.42, HBA 7, HBD 0, PSA 65.06, QED 0.48
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)c1cc(C)n(C2CC2)c1C
InChIKey: UPXYZCGTGWVMIX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 405.5, ALogP 4.34, HBA 6, HBD 0, PSA 66.12, QED 0.43
Compound (SMILES): O=C1NC(=O)N(CCC2=CCCCC2)C(=O)/C1=C\c1cccs1
InChIKey: ZRBPFRLPQKSRGL-KAMYIIQDSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 330.41, ALogP 3.1, HBA 4, HBD 1, PSA 66.48, QED 0.52
Compound (SMILES): NNc1nc2c(-c3ccc(Cl)cc3)nnn2c2ccccc12
InChIKey: PENBHWOMELFZCZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.75, ALogP 2.88, HBA 6, HBD 2, PSA 81.13, QED 0.44
Compound (SMILES): Cc1cccc(NC(S)=NNC(=O)c2cc3c(s2)CCC(C)C3)c1C
InChIKey: CDAPYQPMGBZKAR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67524 nM (pChEMBL 4.171000003814697)
Descriptors: MW 373.55, ALogP 4.53, HBA 3, HBD 3, PSA 53.49, QED 0.32
Compound (SMILES): COc1ccc2ccccc2c1C1CC(=O)N2CN(C)CSC2=C1C#N
InChIKey: FKDYXZIMENMOCZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.46, ALogP 3.49, HBA 5, HBD 0, PSA 56.57, QED 0.82
Compound (SMILES): COc1ccc(-c2ccnc(SCC(=O)N3CCOCC3)n2)cc1
InChIKey: LJAVIEUWQYYONW-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 345.42, ALogP 2.1, HBA 6, HBD 0, PSA 64.55, QED 0.61
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N/C=C(/C#N)c2nc(-c3ccc(OC)c(OC)c3)cs2)cc1
InChIKey: VOMJABLLAXJBNQ-FXBPSFAMSA-N
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 506.63, ALogP 5.3, HBA 9, HBD 1, PSA 96.71, QED 0.26
Compound (SMILES): Oc1nc2cc3c(cc2cc1CN(Cc1nnnn1CC1CCCO1)C1CCCC1)OCO3
InChIKey: CKLPIFFSSMTERV-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 452.52, ALogP 2.78, HBA 10, HBD 1, PSA 107.65, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cccn3-c3ccc(C(=O)O)cc3)C2=O)cc1
InChIKey: OXLRXBDZTZNDME-DEDYPNTBSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 444.45, ALogP 3.02, HBA 5, HBD 3, PSA 120.74, QED 0.4
Compound (SMILES): COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)n4ccnc4C)c3n2)cc1
InChIKey: IADQLUKKEROTSJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 383.36, ALogP 3.54, HBA 7, HBD 0, PSA 74.31, QED 0.54
Compound (SMILES): O=C1c2ccccc2C(=O)C1c1ccnc2ccccc12
InChIKey: NLWBFTBOPUZRIV-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Counter Screen for Luciferase-based Assay Positives. (Class of assay: confirmatory) [Related pubchem assays: 620, 618, 411 ]
Measurement: EC50  3420 nM (pChEMBL 5.466000080108643)
Descriptors: MW 273.29, ALogP 3.4, HBA 3, HBD 0, PSA 47.03, QED 0.64
Compound (SMILES): COc1cc(COCC(O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc(OC)c1OC.Cl
InChIKey: PGBWOWZNFUWEMF-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 563.65, ALogP 2.66, HBA 9, HBD 1, PSA 101.01, QED 0.33
Compound (SMILES): CC(C)c1ccc(NC(S)=NCCc2c[nH]c3ccccc23)cc1
InChIKey: UGXKXTCDRXDCLA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.49, ALogP 5.23, HBA 1, HBD 3, PSA 40.18, QED 0.33
Compound (SMILES): CCCCn1c(NC(=O)c2ccccc2)nc2ccccc21
InChIKey: DCGOMZVQPKOMHF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.37, ALogP 4.09, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): CC(C)COc1ccc(CSCCN=C(S)Nc2ccccc2)cc1
InChIKey: OTPPBOJXCGXHOD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 374.58, ALogP 5.35, HBA 3, HBD 2, PSA 33.62, QED 0.27
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NC(=S)Nc1sc2c(c1C#N)CCCC2
InChIKey: LTRHHYCDHDAFSE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 422.54, ALogP 4.59, HBA 6, HBD 2, PSA 90.95, QED 0.6
Compound (SMILES): CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1ccco1
InChIKey: ZWCQCKUVEJJNLL-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 403.55, ALogP 6.09, HBA 6, HBD 0, PSA 42.68, QED 0.39
Compound (SMILES): COc1cc(/C=C2\C(C)=C(C#N)c3nc(N)c(C#N)c(C)c32)ccc1OCC(=O)O
InChIKey: NNEISHOSUXHQKQ-MKMNVTDBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 402.41, ALogP 3.17, HBA 7, HBD 2, PSA 142.25, QED 0.78
Compound (SMILES): COc1ccc(-n2c(N)c(C(=O)NCc3ccco3)sc2=S)cc1
InChIKey: WVYDDIVXSNYLFY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 361.45, ALogP 3.38, HBA 7, HBD 2, PSA 82.42, QED 0.68
Compound (SMILES): COc1ccc2c(c1)c1ncn(CCN3CCCCC3)c(=O)c1n2C
InChIKey: WYYMBHDQHQZYCU-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 340.43, ALogP 2.38, HBA 6, HBD 0, PSA 52.29, QED 0.73
Compound (SMILES): C=CCN(C(=O)Nc1ccc2oc(C)nc2c1)c1ccccc1
InChIKey: XQWOFMZOCCGSDQ-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 307.35, ALogP 4.36, HBA 3, HBD 1, PSA 58.37, QED 0.73
Compound (SMILES): COc1ccc2c(c1)CCc1sc(NC(=O)c3ccc(C)cc3)nc1-2
InChIKey: BVKHVUZELWXEFK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 350.44, ALogP 4.48, HBA 4, HBD 1, PSA 51.22, QED 0.76
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)C2=O)cc1
InChIKey: SJUSNSIEIKNHNB-BOPFTXTBSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 450.83, ALogP 4.27, HBA 5, HBD 2, PSA 116.92, QED 0.45
Compound (SMILES): CCCSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1
InChIKey: PWGIOIUKSLMROR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 349.43, ALogP 4.27, HBA 6, HBD 0, PSA 73.31, QED 0.62
Compound (SMILES): COc1ccccc1N1C(=O)NC(=O)/C(=C/c2ccc([N+](=O)[O-])s2)C1=O
InChIKey: XIRKSALHAUKBGO-NTMALXAHSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 44070 nM (pChEMBL 4.360000133514404)
Descriptors: MW 373.35, ALogP 2.33, HBA 7, HBD 1, PSA 118.85, QED 0.38
Compound (SMILES): C=CC[n+]1c(-c2ccc(OCC)cc2)csc1NNC(=O)Nc1ccccc1.[Br-]
InChIKey: KMUVIBRIYRFWDU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 395.51, ALogP 4.44, HBA 4, HBD 3, PSA 66.27, QED 0.3
Compound (SMILES): Oc1c2cnnc-2nc(SCc2c(F)cccc2F)n1-c1ccc(Cl)cc1
InChIKey: RTMAZUJNQOZSRU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 404.83, ALogP 4.7, HBA 6, HBD 1, PSA 63.83, QED 0.39
Compound (SMILES): O=C(Cc1ccccc1)NN1C(=O)/C(=C/c2c[nH]c3ccccc23)SC1=S
InChIKey: SIJOHVMDBPEZQP-BOPFTXTBSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 393.49, ALogP 3.64, HBA 4, HBD 2, PSA 65.2, QED 0.52
Compound (SMILES): CCn1c(COc2ccc3c(c2)OCO3)nnc1SCC(=O)c1ccccc1
InChIKey: CIEJZAYSZJJXEW-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 397.46, ALogP 3.58, HBA 8, HBD 0, PSA 75.47, QED 0.42
Compound (SMILES): CCc1cc(SC#N)cc(CC)c1NC(=O)CCl
InChIKey: HNHGKDLYTVHWCX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.8, ALogP 3.56, HBA 3, HBD 1, PSA 52.89, QED 0.51
Compound (SMILES): NNc1nc(-c2ccccc2)nc2sc3c(c12)CCCC3
InChIKey: FJJSQIUPILXYQS-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 296.4, ALogP 3.52, HBA 5, HBD 2, PSA 63.83, QED 0.56
Compound (SMILES): Cn1c(C(=O)NCc2ccccc2)cc2oc3ccccc3c21
InChIKey: FNRFJDAFQDLUPC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 304.35, ALogP 3.85, HBA 3, HBD 1, PSA 47.17, QED 0.62
Compound (SMILES): Fc1ccc(/C=C/c2nnc(-c3cccs3)o2)cc1
InChIKey: QURYWDULRWUVDV-VMPITWQZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 272.3, ALogP 4.11, HBA 4, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): CCCCCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc1
InChIKey: XGCGUXPBAZEMKX-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 450.49, ALogP 5.24, HBA 7, HBD 1, PSA 106.01, QED 0.35
Compound (SMILES): CCC1(C)Cc2ccccc2-c2nc(NCCO)nc(O)c21
InChIKey: PTMQJVFXFXBFAS-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 31804.54 nM (pChEMBL 4.5)
Descriptors: MW 299.37, ALogP 2.48, HBA 5, HBD 3, PSA 78.27, QED 0.81
Compound (SMILES): Cc1ccc2nc(-c3cc(-c4ccccc4)no3)cn2c1
InChIKey: FCTSBNQGQACUQF-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PGV04, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  21743 nM (pChEMBL 4.663000106811523)
Descriptors: MW 275.31, ALogP 3.96, HBA 4, HBD 0, PSA 43.33, QED 0.56
Compound (SMILES): CN(CCC#N)c1ccc(/C=C(\C#N)c2ccccn2)cc1
InChIKey: KKOLAURUHPEUNE-DTQAZKPQSA-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 288.35, ALogP 3.5, HBA 4, HBD 0, PSA 63.71, QED 0.79
Compound (SMILES): Cc1cc(C)c2c(=O)n(CC(=O)Nc3ccc(Br)c(C)c3)sc2n1
InChIKey: OKZCTBBXICGXRB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 406.31, ALogP 3.78, HBA 5, HBD 1, PSA 63.99, QED 0.72
Compound (SMILES): c1ccc(C2=Nn3c(nnc3-c3cc(-c4ccccc4)[nH]n3)SC2)cc1
InChIKey: TUFHEEZPYAMHFI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.43, ALogP 3.69, HBA 6, HBD 1, PSA 71.75, QED 0.61
Compound (SMILES): CCC1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CCC(C)C
InChIKey: MKPWTSCCSVBNBI-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 375.52, ALogP 2.24, HBA 7, HBD 0, PSA 65.06, QED 0.78
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(Cc3ccncc3)cc2)c1
InChIKey: RJGRZEFNIAMZRB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 333.39, ALogP 4.33, HBA 3, HBD 2, PSA 63.25, QED 0.73
Compound (SMILES): CCN(C(C)=O)c1nnc(CSc2nc3ccccc3s2)s1
InChIKey: WXEMVCFQYCHUOI-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 350.49, ALogP 3.81, HBA 7, HBD 0, PSA 58.98, QED 0.65
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1cc2ccccn2n1
InChIKey: LGXOILVHSIPSNL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 336.4, ALogP 2.42, HBA 5, HBD 1, PSA 58.87, QED 0.79
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)c3nn(C)cc3[N+](=O)[O-])sc2C)cc1C
InChIKey: SSVYZBWWFLPCPS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50  64100 nM (pChEMBL 4.192999839782715)
Descriptors: MW 371.42, ALogP 3.63, HBA 7, HBD 1, PSA 102.95, QED 0.56
Compound (SMILES): N#CC1(C#N)CC(C=O)=C(N)C1(C#N)CC(=O)c1ccc(F)cc1
InChIKey: NTQOKJZPTQBYSC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 322.3, ALogP 1.76, HBA 6, HBD 1, PSA 131.53, QED 0.66
Compound (SMILES): Fc1ccccc1CSc1nnc(-c2cccs2)o1
InChIKey: VLKILGMZOMZYGQ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 292.36, ALogP 4.23, HBA 5, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): Cc1ccc(OCCN2CCN(CC(O)Cn3c4ccccc4c4ccccc43)CC2)cc1.O=C(O)C(=O)O
InChIKey: JRRYGOQHLHGOEK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 443.59, ALogP 4.16, HBA 5, HBD 1, PSA 40.87, QED 0.44
Compound (SMILES): O=C(COc1ccccc1)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1
InChIKey: UWZKYWHZMAUGDF-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 361.36, ALogP 4.01, HBA 6, HBD 1, PSA 90.39, QED 0.56