lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)Cn1c2ccccc2c2nnc(S)nc21
InChIKey: LCMDWJXBUZDEKA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens ALR2 using D,L-glyceraldehyde as substrate incubated for 1 min and measured up to 4 mins using H2O-dissolved compound by spectrophotometric analysis
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 260.28, ALogP 1.35, HBA 6, HBD 2, PSA 80.9, QED 0.68
Compound (SMILES): O=c1cnc2cnc(Nc3ccccc3)nc2n1Cc1ccc(F)cc1
InChIKey: OTHXQFDUWAFSHK-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. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 347.35, ALogP 3.12, HBA 6, HBD 1, PSA 72.7, QED 0.61
Compound (SMILES): CCn1nc(C)c(NC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c1C
InChIKey: AASTWJDSVIWDFE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 453.49, ALogP 5.1, HBA 7, HBD 1, PSA 85.84, QED 0.29
Compound (SMILES): CCCC[C@@H]1C[C@H]1C(NC(=O)c1cccs1)c1ccccc1C(F)(F)F
InChIKey: JXSYUXHRBCHJFM-BUEHYOHHSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 381.46, ALogP 6.06, HBA 2, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): O=C(CSc1nnc(-c2ccccn2)n1Cc1ccco1)c1ccc(Cl)cc1
InChIKey: DMVRJTGKMZVVHI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the DOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2493]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 410.89, ALogP 4.61, HBA 7, HBD 0, PSA 73.81, QED 0.33
Compound (SMILES): CCc1ccc2oc(-c3ccc(OC)cc3)cc(=[NH+]c3cccc(C(=O)O)c3)c2c1.F[B-](F)(F)F
InChIKey: RHJODKFIZAKNRE-UHFFFAOYSA-O
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 399.45, ALogP 5.6, HBA 4, HBD 1, PSA 72.03, QED 0.47
Compound (SMILES): COc1ccc(C2NC(=O)NC3=C2CCc2ccccc23)cc1
InChIKey: KVYYUWKCFTZXIJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.37, ALogP 3.41, HBA 2, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): CCN1c2ccccc2NC2N=C(OC)C(c3ccccc3)C21
InChIKey: ASCBUEVCEVGOFP-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 7125 nM (pChEMBL 5.150000095367432)
Descriptors: MW 307.4, ALogP 3.48, HBA 4, HBD 1, PSA 36.86, QED 0.92
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCNCC4)nc3n(C)c2=O)cc1
InChIKey: MPJRGSVAKUSIRQ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.4, ALogP 0.81, HBA 8, HBD 1, PSA 85.17, QED 0.75
Compound (SMILES): CN1CCN(c2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)CC1
InChIKey: COJGNGNVZMGINY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 348.41, ALogP 2.78, HBA 6, HBD 0, PSA 50.72, QED 0.71
Compound (SMILES): O=c1c2ccccc2nnn1CSc1nnc2sc3ccccc3n12
InChIKey: NKLWPMNXCZBKJG-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 366.43, ALogP 2.8, HBA 9, HBD 0, PSA 77.97, QED 0.46
Compound (SMILES): CCOC(=O)c1c(N2C(=O)C=CC2=O)sc(C)c1C
InChIKey: IDOMJIOORUVCPK-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 279.32, ALogP 1.97, HBA 5, HBD 0, PSA 63.68, QED 0.63
Compound (SMILES): O=C(O)c1ccc(/C=C/c2ccc3cccc(O)c3n2)cc1
InChIKey: NKGXTAPQUUOJCZ-UXBLZVDNSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 291.31, ALogP 3.81, HBA 3, HBD 2, PSA 70.42, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)N(C(C)=O)c2ccc(OC(C)=O)c3ccccc23)cc1[N+](=O)[O-]
InChIKey: ODWYCSNXCTXGLE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 458.45, ALogP 3.42, HBA 8, HBD 0, PSA 133.12, QED 0.24
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(OC(F)(F)F)cc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: WQNVBEYGWAEVOI-ARROIKNCSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 663.67, ALogP 5.84, HBA 6, HBD 0, PSA 81.08, QED 0.17
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(F)cc3)nc(N)c2C#N)o1
InChIKey: JGFBHBHXLJQMOK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 293.3, ALogP 3.91, HBA 4, HBD 1, PSA 75.84, QED 0.78
Compound (SMILES): CCc1ccccc1N=C(S)N=Nc1c(O)n(C)c2ccc(S(=O)(=O)N3CCOCC3)cc12
InChIKey: LSZJWKJIZILMBQ-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors of Hsp90. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007, AID434938]
Measurement: EC50 = 40901 nM (pChEMBL 4.389999866485596)
Descriptors: MW 487.61, ALogP 4.17, HBA 7, HBD 2, PSA 108.85, QED 0.24
Compound (SMILES): Nc1cccc2c([As](=O)(O)O)cccc12
InChIKey: PQATWXVDRZZHBC-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 267.12
Compound (SMILES): Cc1ccc(C)c(/C=C/C(=O)c2ccccc(=O)c2O)c1
InChIKey: YWWNMMGRLPHMPZ-MDZDMXLPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.32, ALogP 3.27, HBA 3, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): CN(C)c1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(C3CC3)c2n1
InChIKey: SSVQWDNWWIATBQ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 341.8, ALogP 2.91, HBA 6, HBD 0, PSA 63.91, QED 0.73
Compound (SMILES): Oc1cc(C(F)(F)F)c2sc(N3CCCCC3)nc2n1
InChIKey: YVIKLLRQCASHSG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 303.31, ALogP 3.41, HBA 5, HBD 1, PSA 49.25, QED 0.88
Compound (SMILES): CCCCOc1ccc(-c2nnc(-c3ccco3)o2)cc1
InChIKey: PSNMQPNVMDRBPF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 284.32, ALogP 4.18, HBA 5, HBD 0, PSA 61.29, QED 0.64
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)c1
InChIKey: XKEFORKYRPFTOU-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 390.4, ALogP 4.47, HBA 6, HBD 2, PSA 93.82, QED 0.52
Compound (SMILES): CCOC(=O)c1sc2nc(-c3ccco3)c3c(c2c1N)CC(C)(C)OC3
InChIKey: NDBVBXXKDNSASE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 372.45, ALogP 4.17, HBA 7, HBD 1, PSA 87.58, QED 0.69
Compound (SMILES): COc1ccc(N2C(=O)CC(Sc3nnc(-c4ccccc4)o3)C2=O)cc1
InChIKey: IAYPDJVXSSMFKE-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.41, ALogP 3.17, HBA 7, HBD 0, PSA 85.53, QED 0.63
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccc(C#N)c3)nc3cnc(OC)nc32)c1
InChIKey: BOCSXTCFKPCWQV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 399.41, ALogP 2.79, HBA 8, HBD 0, PSA 102.92, QED 0.51
Compound (SMILES): CCn1cc(C(=O)NCc2ccco2)c(=O)c2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc21
InChIKey: DHKXSCNKOCBNPU-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  4140 nM (pChEMBL 5.382999897003174)
Descriptors: MW 471.58, ALogP 3.21, HBA 6, HBD 1, PSA 101.62, QED 0.59
Compound (SMILES): Cc1noc(C)c1-c1nc(N(C)Cc2ccco2)c2ccccc2n1
InChIKey: WHKUIXXXHLWMPL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.38, ALogP 4.13, HBA 6, HBD 0, PSA 68.19, QED 0.56
Compound (SMILES): COC(=O)Nc1nnc(-c2ccncc2)s1
InChIKey: XJXZKPNWNLLCSC-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 236.26, ALogP 1.78, HBA 6, HBD 1, PSA 77, QED 0.86
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ccnc(-c4cccnc4)n3)c2c1
InChIKey: CTMPBJZQZKMWCN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 345.41, ALogP 3.68, HBA 5, HBD 2, PSA 75.72, QED 0.56
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)OCCO3)c1
InChIKey: RSKSQSMKHRXHAP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 315.33, ALogP 2.73, HBA 5, HBD 1, PSA 66.02, QED 0.94
Compound (SMILES): O=C(Oc1ccccc1)Oc1ccc2c(c1)oc(=O)c1ccccc12
InChIKey: GRZFLTREEADAON-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. TRFRET-based biochemical high throughput dose response assay for small molecules that bind to the HIV-1-gp120 binding antibody, PG9. (Class of assay: confirmatory) 
Measurement: IC50  25114 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.31, ALogP 4.52, HBA 5, HBD 0, PSA 65.74, QED 0.23
Compound (SMILES): CCN1/C(=C/c2ccc3cc(C)ccc3[n+]2CC)Sc2cc(C)c(C)cc21.[I-]
InChIKey: UWAONFYRUIQPSR-UHFFFAOYSA-M
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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.56, ALogP 6, HBA 2, HBD 0, PSA 7.12, QED 0.52
Compound (SMILES): COc1ccc(-c2ccc(SC)nn2)cc1
InChIKey: OAGCSHGAWZMHJP-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 232.31, ALogP 2.87, HBA 4, HBD 0, PSA 35.01, QED 0.76
Compound (SMILES): CCCC(=O)OCCNc1cc(SCc2ccco2)c2nonc2c1[N+](=O)[O-]
InChIKey: AFPCFKRBRCPEOR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.42, ALogP 3.77, HBA 10, HBD 1, PSA 133.53, QED 0.17
Compound (SMILES): O=C(c1ccncc1)N1CCC[C@@]2(CCN(c3cccc(-c4ccccc4)c3)C2)C1
InChIKey: VWQQJKCHYLSUKV-SANMLTNESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 397.52, ALogP 4.88, HBA 3, HBD 0, PSA 36.44, QED 0.63
Compound (SMILES): COc1ccc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1OC
InChIKey: JIJMMVASESSFCN-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  102 nM (pChEMBL 6.991000175476074)
Descriptors: MW 490.95, ALogP 4.9, HBA 6, HBD 2, PSA 100.57, QED 0.4
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCc4cccnc4)c(=N)n(C(C)C)c3nc12
InChIKey: RVUVLSKEQDZRHQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 402.46, ALogP 2.34, HBA 7, HBD 2, PSA 105.14, QED 0.51
Compound (SMILES): N=C1/C(=C/c2coc3ccccc3c2=O)C(=O)N=C2SC(c3ccco3)=NN12
InChIKey: UARFBVIJVRZJPS-JLZHIMPBSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 390.38, ALogP 3.05, HBA 7, HBD 1, PSA 112.23, QED 0.67
Compound (SMILES): Cc1ccc2nc3c(cc(C#N)c(=O)n3CC3CCCO3)c(=O)n2c1
InChIKey: IOVQZFIHZTVEEM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 336.35, ALogP 1.37, HBA 7, HBD 0, PSA 89.39, QED 0.66
Compound (SMILES): COc1cccc(-c2cc(C(=O)Nc3cccc(O)c3)no2)c1
InChIKey: NLCURIHWDCRJLW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 310.31, ALogP 3.31, HBA 5, HBD 2, PSA 84.59, QED 0.77
Compound (SMILES): CCN1/C(=C/c2ccc3cccc(C)c3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: PMUWJCVZYFHUEV-UHFFFAOYSA-M
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 347.51, ALogP 5.39, HBA 2, HBD 0, PSA 7.12, QED 0.59
Compound (SMILES): Fc1ccc(C2=NN(c3ccccc3)C(c3ccco3)C2)cc1
InChIKey: SFRUVWRGPPJKQC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 306.34, ALogP 4.77, HBA 3, HBD 0, PSA 28.74, QED 0.7
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CCCN(c3ccc(-c4ccccc4)cc3)C2)CC1
InChIKey: XENFBLDKZVBLLC-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 411.55, ALogP 5.27, HBA 3, HBD 0, PSA 36.44, QED 0.59
Compound (SMILES): Cn1cc(-c2nc3cnc(Oc4cccc(Cl)c4)nc3n(CCC#N)c2=O)c2ccccc21
InChIKey: FUUYZINZISLCQQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 456.89, ALogP 4.7, HBA 8, HBD 0, PSA 98.62, QED 0.38
Compound (SMILES): O=C(NNc1c2ccccc2nc2ccccc12)c1ccc(O)cc1O
InChIKey: XJFIZXJHVSKWAV-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 = 3148 nM (pChEMBL 5.5)
Descriptors: MW 345.36, ALogP 3.56, HBA 5, HBD 4, PSA 94.48, QED 0.34
Compound (SMILES): COCCNc1ncnc2ccc(-c3c(C)noc3C)cc12
InChIKey: VETFLZQPBBYFLI-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-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1770 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 298.35, ALogP 2.96, HBA 6, HBD 1, PSA 73.07, QED 0.73
Compound (SMILES): Cc1ccc(O)c(C(=O)/C=C/c2ccc3c(c2)OCCCO3)c1
InChIKey: SVROXXYUUPPUDJ-QPJJXVBHSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  6110 nM (pChEMBL 5.214000225067139)
Descriptors: MW 310.35, ALogP 3.76, HBA 4, HBD 1, PSA 55.76, QED 0.69
Compound (SMILES): NC(=O)CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1
InChIKey: VKKAQVCKUDHOFN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.45, ALogP 3.28, HBA 7, HBD 1, PSA 91.12, QED 0.42
Compound (SMILES): COc1c(O)ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)c1[N+](=O)[O-]
InChIKey: XGWZHVFLPYFERU-DHZHZOJOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.31, ALogP 3.25, HBA 6, HBD 2, PSA 125.07, QED 0.43
Compound (SMILES): NC(=O)SCC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: PHTANEZCZKUQCM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 279.15, ALogP 2.74, HBA 3, HBD 2, PSA 72.19, QED 0.89
Compound (SMILES): COc1cnc(-c2ccccn2)nc1Oc1ccc(Cl)c2ccccc12
InChIKey: DFUSOVKMCNZCRI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 363.8, ALogP 5.15, HBA 5, HBD 0, PSA 57.13, QED 0.5
Compound (SMILES): CN(C)CCNC(=O)/C(=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=O)c1ccccc1
InChIKey: ANFNVNCLPDJCHR-QNGOZBTKSA-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_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4967 nM (pChEMBL 5.300000190734863)
Descriptors: MW 472.37, ALogP 4.7, HBA 4, HBD 2, PSA 74.58, QED 0.47
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(N)scc12
InChIKey: NLXRCLZMANQSNK-UHFFFAOYSA-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 = 89910 nM (pChEMBL 4.050000190734863)
Descriptors: MW 329.38, ALogP 2.51, HBA 7, HBD 1, PSA 87.21, QED 0.75
Compound (SMILES): Cc1cccc(NC(=O)c2sc3nc(-c4ccc(F)cc4)cn3c2C)n1
InChIKey: ZPIHPNXIWYOBCV-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 366.42, ALogP 4.47, HBA 5, HBD 1, PSA 59.29, QED 0.58
Compound (SMILES): N=C1S/C(=C\c2ccc(O)cc2)C(=O)N1c1ccc(F)cc1
InChIKey: AUFODJJUERTEJJ-PHUAOCSASA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched Phosphatase (STEP) in a SHP2 (PTPN11) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 314.34, ALogP 3.59, HBA 4, HBD 2, PSA 64.39, QED 0.83
Compound (SMILES): COCCn1c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: ALPPRHXJBDIEMG-VAWYXSNFSA-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 278.36, ALogP 3.85, HBA 3, HBD 0, PSA 27.05, QED 0.71
Compound (SMILES): COc1ccc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)c(OC)c1
InChIKey: ZXWJMCLPUAIGTC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 365.39, ALogP 3.5, HBA 7, HBD 1, PSA 74.73, QED 0.72
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cncnc32)c1
InChIKey: XUVPUZLDMHOJHP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 350.4, ALogP 2.97, HBA 7, HBD 0, PSA 69.9, QED 0.57
Compound (SMILES): CCNc1ncc2nc(CCc3ccccc3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: AJGYXMZHCDLQBQ-MRXNPFEDSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 379.46, ALogP 2.58, HBA 7, HBD 1, PSA 81.93, QED 0.68
Compound (SMILES): O=C(O)Cn1c2ccccc2c2nnc(S)nc21
InChIKey: LCMDWJXBUZDEKA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human AKR1B1 expressed in Escherichia coli using D,L-glyceraldehyde as substrate incubated for 1 min and measured up to 4 mins using by spectrophotometric analysis
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 260.28, ALogP 1.35, HBA 6, HBD 2, PSA 80.9, QED 0.68
Compound (SMILES): O=c1cnc2cnc(Nc3ccccc3)nc2n1Cc1ccc(F)cc1
InChIKey: OTHXQFDUWAFSHK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.35, ALogP 3.12, HBA 6, HBD 1, PSA 72.7, QED 0.61
Compound (SMILES): CCn1nc(C)c(NC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c1C
InChIKey: AASTWJDSVIWDFE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 453.49, ALogP 5.1, HBA 7, HBD 1, PSA 85.84, QED 0.29
Compound (SMILES): CCCC[C@@H]1C[C@H]1C(NC(=O)c1cccs1)c1ccccc1C(F)(F)F
InChIKey: JXSYUXHRBCHJFM-BUEHYOHHSA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 381.46, ALogP 6.06, HBA 2, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): O=C(CSc1nnc(-c2ccccn2)n1Cc1ccco1)c1ccc(Cl)cc1
InChIKey: DMVRJTGKMZVVHI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2491]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 410.89, ALogP 4.61, HBA 7, HBD 0, PSA 73.81, QED 0.33
Compound (SMILES): CCc1ccc2oc(-c3ccc(OC)cc3)cc(=[NH+]c3cccc(C(=O)O)c3)c2c1.F[B-](F)(F)F
InChIKey: RHJODKFIZAKNRE-UHFFFAOYSA-O
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 11940 nM (pChEMBL 4.920000076293945)
Descriptors: MW 399.45, ALogP 5.6, HBA 4, HBD 1, PSA 72.03, QED 0.47
Compound (SMILES): CCN1c2ccccc2NC2N=C(OC)C(c3ccccc3)C21
InChIKey: ASCBUEVCEVGOFP-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_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 7515 nM (pChEMBL 5.119999885559082)
Descriptors: MW 307.4, ALogP 3.48, HBA 4, HBD 1, PSA 36.86, QED 0.92
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCNCC4)nc3n(C)c2=O)cc1
InChIKey: MPJRGSVAKUSIRQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.4, ALogP 0.81, HBA 8, HBD 1, PSA 85.17, QED 0.75
Compound (SMILES): CN1CCN(c2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)CC1
InChIKey: COJGNGNVZMGINY-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.41, ALogP 2.78, HBA 6, HBD 0, PSA 50.72, QED 0.71
Compound (SMILES): CCOC(=O)c1c(N2C(=O)C=CC2=O)sc(C)c1C
InChIKey: IDOMJIOORUVCPK-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 279.32, ALogP 1.97, HBA 5, HBD 0, PSA 63.68, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)N(C(C)=O)c2ccc(OC(C)=O)c3ccccc23)cc1[N+](=O)[O-]
InChIKey: ODWYCSNXCTXGLE-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_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 11594 nM (pChEMBL 4.940000057220459)
Descriptors: MW 458.45, ALogP 3.42, HBA 8, HBD 0, PSA 133.12, QED 0.24
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(OC(F)(F)F)cc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: WQNVBEYGWAEVOI-ARROIKNCSA-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 663.67, ALogP 5.84, HBA 6, HBD 0, PSA 81.08, QED 0.17
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(F)cc3)nc(N)c2C#N)o1
InChIKey: JGFBHBHXLJQMOK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 293.3, ALogP 3.91, HBA 4, HBD 1, PSA 75.84, QED 0.78
Compound (SMILES): CCc1ccccc1N=C(S)N=Nc1c(O)n(C)c2ccc(S(=O)(=O)N3CCOCC3)cc12
InChIKey: LSZJWKJIZILMBQ-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  13300 nM (pChEMBL 4.875999927520752)
Descriptors: MW 487.61, ALogP 4.17, HBA 7, HBD 2, PSA 108.85, QED 0.24
Compound (SMILES): Nc1cccc2c([As](=O)(O)O)cccc12
InChIKey: PQATWXVDRZZHBC-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  100000 nM (pChEMBL 4)
Descriptors: MW 267.12
Compound (SMILES): Cc1ccc(C)c(/C=C/C(=O)c2ccccc(=O)c2O)c1
InChIKey: YWWNMMGRLPHMPZ-MDZDMXLPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 280.32, ALogP 3.27, HBA 3, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): Oc1cc(C(F)(F)F)c2sc(N3CCCCC3)nc2n1
InChIKey: YVIKLLRQCASHSG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 303.31, ALogP 3.41, HBA 5, HBD 1, PSA 49.25, QED 0.88
Compound (SMILES): CCCCOc1ccc(-c2nnc(-c3ccco3)o2)cc1
InChIKey: PSNMQPNVMDRBPF-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 284.32, ALogP 4.18, HBA 5, HBD 0, PSA 61.29, QED 0.64
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)c1
InChIKey: XKEFORKYRPFTOU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.4, ALogP 4.47, HBA 6, HBD 2, PSA 93.82, QED 0.52
Compound (SMILES): CCOC(=O)c1sc2nc(-c3ccco3)c3c(c2c1N)CC(C)(C)OC3
InChIKey: NDBVBXXKDNSASE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.45, ALogP 4.17, HBA 7, HBD 1, PSA 87.58, QED 0.69
Compound (SMILES): COc1ccc(N2C(=O)CC(Sc3nnc(-c4ccccc4)o3)C2=O)cc1
InChIKey: IAYPDJVXSSMFKE-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 381.41, ALogP 3.17, HBA 7, HBD 0, PSA 85.53, QED 0.63
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccc(C#N)c3)nc3cnc(OC)nc32)c1
InChIKey: BOCSXTCFKPCWQV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 399.41, ALogP 2.79, HBA 8, HBD 0, PSA 102.92, QED 0.51
Compound (SMILES): Cc1noc(C)c1-c1nc(N(C)Cc2ccco2)c2ccccc2n1
InChIKey: WHKUIXXXHLWMPL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.38, ALogP 4.13, HBA 6, HBD 0, PSA 68.19, QED 0.56
Compound (SMILES): COC(=O)Nc1nnc(-c2ccncc2)s1
InChIKey: XJXZKPNWNLLCSC-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 236.26, ALogP 1.78, HBA 6, HBD 1, PSA 77, QED 0.86
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ccnc(-c4cccnc4)n3)c2c1
InChIKey: CTMPBJZQZKMWCN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 345.41, ALogP 3.68, HBA 5, HBD 2, PSA 75.72, QED 0.56
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)OCCO3)c1
InChIKey: RSKSQSMKHRXHAP-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.33, ALogP 2.73, HBA 5, HBD 1, PSA 66.02, QED 0.94
Compound (SMILES): O=C(Oc1ccccc1)Oc1ccc2c(c1)oc(=O)c1ccccc12
InChIKey: GRZFLTREEADAON-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, PG126, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  4127 nM (pChEMBL 5.383999824523926)
Descriptors: MW 332.31, ALogP 4.52, HBA 5, HBD 0, PSA 65.74, QED 0.23
Compound (SMILES): CCN1/C(=C/c2ccc3cc(C)ccc3[n+]2CC)Sc2cc(C)c(C)cc21.[I-]
InChIKey: UWAONFYRUIQPSR-UHFFFAOYSA-M
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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.56, ALogP 6, HBA 2, HBD 0, PSA 7.12, QED 0.52
Compound (SMILES): CCCC(=O)OCCNc1cc(SCc2ccco2)c2nonc2c1[N+](=O)[O-]
InChIKey: AFPCFKRBRCPEOR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.42, ALogP 3.77, HBA 10, HBD 1, PSA 133.53, QED 0.17
Compound (SMILES): O=C(c1ccncc1)N1CCC[C@@]2(CCN(c3cccc(-c4ccccc4)c3)C2)C1
InChIKey: VWQQJKCHYLSUKV-SANMLTNESA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 397.52, ALogP 4.88, HBA 3, HBD 0, PSA 36.44, QED 0.63
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCc4cccnc4)c(=N)n(C(C)C)c3nc12
InChIKey: RVUVLSKEQDZRHQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.46, ALogP 2.34, HBA 7, HBD 2, PSA 105.14, QED 0.51
Compound (SMILES): COc1cccc(-c2cc(C(=O)Nc3cccc(O)c3)no2)c1
InChIKey: NLCURIHWDCRJLW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 310.31, ALogP 3.31, HBA 5, HBD 2, PSA 84.59, QED 0.77
Compound (SMILES): CCN1/C(=C/c2ccc3cccc(C)c3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: PMUWJCVZYFHUEV-UHFFFAOYSA-M
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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 347.51, ALogP 5.39, HBA 2, HBD 0, PSA 7.12, QED 0.59
Compound (SMILES): Cn1cc(-c2nc3cnc(Oc4cccc(Cl)c4)nc3n(CCC#N)c2=O)c2ccccc21
InChIKey: FUUYZINZISLCQQ-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. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 456.89, ALogP 4.7, HBA 8, HBD 0, PSA 98.62, QED 0.38
Compound (SMILES): O=C(NNc1c2ccccc2nc2ccccc12)c1ccc(O)cc1O
InChIKey: XJFIZXJHVSKWAV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 345.36, ALogP 3.56, HBA 5, HBD 4, PSA 94.48, QED 0.34