lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNc1ncc2nc(-c3ccccc3)c(=O)n(C)c2n1
InChIKey: PVMKPFINLRUQBS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 281.32, ALogP 1.82, HBA 6, HBD 1, PSA 72.7, QED 0.79
Compound (SMILES): c1nc(NC2CC2)c2cc(-c3ccoc3)ccc2n1
InChIKey: RNIARYZKYGJTGL-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 251.29, ALogP 3.46, HBA 4, HBD 1, PSA 50.95, QED 0.77
Compound (SMILES): C[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[Br-]
InChIKey: MQOKYEROIFEEBH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  30507 nM (pChEMBL 4.515999794006348)
Descriptors: MW 300.38, ALogP 3.65, HBA 2, HBD 2, PSA 55.92, QED 0.32
Compound (SMILES): CS(=O)(=O)NC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1ccccc1
InChIKey: UQZVCDCIMBLVNR-TWYODKAFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 465.57, ALogP 1.74, HBA 7, HBD 3, PSA 130, QED 0.32
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NC4CC4)c3c2)c1
InChIKey: YBQNSQMWEYBTMA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 291.35, ALogP 3.88, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2nc(Nc3ccncc3)c3ccccc3n2)c1
InChIKey: FAYGOPACKUEMFE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 391.46, ALogP 3.81, HBA 6, HBD 2, PSA 96.87, QED 0.54
Compound (SMILES): O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: FBVFZWUMDDXLLG-HDICACEKSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 7338.9 nM (pChEMBL 5.130000114440918)
Descriptors: MW 426.59, ALogP 3.37, HBA 6, HBD 0, PSA 56.75, QED 0.52
Compound (SMILES): COCC(=O)N1CCC2(CCCN(c3cccc(-c4ccccc4)c3)C2)CC1
InChIKey: IQOPXGYMTBOZRL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.52, ALogP 4.21, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): O=C(COC(=O)c1ccccc1)Nc1ncc([N+](=O)[O-])s1
InChIKey: IEDNKRDFNMBTOL-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 951 nM (pChEMBL 6.019999980926514)
Descriptors: MW 307.29, ALogP 1.85, HBA 7, HBD 1, PSA 111.43, QED 0.51
Compound (SMILES): Cc1c(S(=O)(=O)[O-])oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C.[Na+]
InChIKey: AZEZEAABTDXEHR-UHFFFAOYSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to biotin-tagged SARS-CoV-2 papain-like protease expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant incubated for 3 mins by BLI assay
Measurement: Kd = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 374.41, ALogP 3.49, HBA 5, HBD 1, PSA 101.65, QED 0.61
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2Sc2cc(Cl)ccc21
InChIKey: MDESCHUXWOWHQJ-VGOFMYFVSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.87, ALogP 5.19, HBA 2, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): O=c1c(-c2ccc(F)cc2)nc2cnc(N3CCNCC3)nc2n1C1CC1
InChIKey: GWKFTZZDUAOZOQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 366.4, ALogP 1.74, HBA 7, HBD 1, PSA 75.94, QED 0.76
Compound (SMILES): Cc1cccc(CNc2ccnc(-c3cccc(C#N)c3)n2)c1
InChIKey: LKIORXAGAWVGDM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.37, ALogP 3.94, HBA 4, HBD 1, PSA 61.6, QED 0.79
Compound (SMILES): O=C(Oc1ccccc1)N1CCC2(CCCN(c3ccncc3)C2)CC1
InChIKey: RGUDZQVBCVXLGZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 351.45, ALogP 3.96, HBA 4, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): CN(C)c1ccc(-c2nc(NCCc3cnc[nH]3)c3ccccc3n2)cc1
InChIKey: HGVHGWKHXVCCOK-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Hemoglobin Beta Chain Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.45, ALogP 3.74, HBA 5, HBD 2, PSA 69.73, QED 0.55
Compound (SMILES): Cc1cc(C)c2c(=O)n(CC(=O)N3CCC(N4CCCCC4)CC3)sc2n1
InChIKey: RZHFNSLEZMMOBV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.54, ALogP 2.55, HBA 6, HBD 0, PSA 58.44, QED 0.81
Compound (SMILES): COc1cc(/C=C2/SC(=S)NC2=O)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIKey: DSHGGRRHDCDVMV-MHWRWJLKSA-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 421.52, ALogP 3.26, HBA 7, HBD 1, PSA 81.7, QED 0.45
Compound (SMILES): Sc1[nH]cnc2c3ccccc3nc1-2
InChIKey: SZTWKERDDMHBQK-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  28102 nM (pChEMBL 4.551000118255615)
Descriptors: MW 201.25, ALogP 2.35, HBA 3, HBD 2, PSA 41.57, QED 0.43
Compound (SMILES): CN(C)c1ccc(/C=C/C=C2/SC(=S)N(c3ccccc3)C2=O)cc1
InChIKey: FXTBDJDNPHEMMV-ZOQHSEBNSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.51, ALogP 4.71, HBA 4, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): Cc1sc2ncnc(Sc3nnnn3-c3ccccc3)c2c1C
InChIKey: DKWPGMHILKKDMR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.44, ALogP 3.44, HBA 8, HBD 0, PSA 69.38, QED 0.53
Compound (SMILES): CCCCNc1ccc2c3c(cccc13)C(=O)N(CCCC)C2=O
InChIKey: DXWHZJXKTHGHQF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Salmonella choleraesuis (strain SC-B67)
UniProt: Q5J463
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput counterscreen to identify inhibitors of TEM-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 3892 nM (pChEMBL 5.409999847412109)
Descriptors: MW 324.42, ALogP 4.45, HBA 3, HBD 1, PSA 49.41, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3oc(=O)sc3c2)c(C)c1
InChIKey: OCNOLNMRHMUDHF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.41, ALogP 3.27, HBA 5, HBD 1, PSA 76.38, QED 0.8
Compound (SMILES): CCCNC(=O)c1c(N)n(-c2cccc(OC)c2)c2nc3ccccc3nc12
InChIKey: DXMJTUNVVLBYBJ-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 375.43, ALogP 3.3, HBA 6, HBD 2, PSA 95.06, QED 0.56
Compound (SMILES): CC1(C)Cc2ccccc2C2=NNC(=O)C2=N1
InChIKey: WCONCJOQCAAEKO-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 10980 nM (pChEMBL 4.960000038146973)
Descriptors: MW 227.27, ALogP 1.3, HBA 3, HBD 1, PSA 53.82, QED 0.71
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccn(Cc2ccccc2)c1C
InChIKey: ZZXUNAFAKNKXFW-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 397.67, ALogP 7.61, HBA 1, HBD 0, PSA 8.81, QED 0.19
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc2n1-c1ccccc1
InChIKey: XUWAPSCWGPBPHR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.42, ALogP 2.53, HBA 7, HBD 1, PSA 75.94, QED 0.55
Compound (SMILES): CC[C@H](NC(C)C)[C@H](O)c1ccc(O)c(O)c1.CS(=O)(=O)O
InChIKey: SOYAGMVKMXZVNZ-SMDQHNSPSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 239.31, ALogP 1.91, HBA 4, HBD 4, PSA 72.72, QED 0.59
Compound (SMILES): c1nc(NC2CC2)c2cc(-c3ccoc3)ccc2n1
InChIKey: RNIARYZKYGJTGL-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 251.29, ALogP 3.46, HBA 4, HBD 1, PSA 50.95, QED 0.77
Compound (SMILES): C[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[Br-]
InChIKey: MQOKYEROIFEEBH-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 300.38, ALogP 3.65, HBA 2, HBD 2, PSA 55.92, QED 0.32
Compound (SMILES): CS(=O)(=O)NC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1ccccc1
InChIKey: UQZVCDCIMBLVNR-TWYODKAFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 465.57, ALogP 1.74, HBA 7, HBD 3, PSA 130, QED 0.32
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NC4CC4)c3c2)c1
InChIKey: YBQNSQMWEYBTMA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 291.35, ALogP 3.88, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2nc(Nc3ccncc3)c3ccccc3n2)c1
InChIKey: FAYGOPACKUEMFE-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 391.46, ALogP 3.81, HBA 6, HBD 2, PSA 96.87, QED 0.54
Compound (SMILES): O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: FBVFZWUMDDXLLG-HDICACEKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.59, ALogP 3.37, HBA 6, HBD 0, PSA 56.75, QED 0.52
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2Sc2cc(Cl)ccc21
InChIKey: MDESCHUXWOWHQJ-VGOFMYFVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 315.87, ALogP 5.19, HBA 2, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): O=c1c(-c2ccc(F)cc2)nc2cnc(N3CCNCC3)nc2n1C1CC1
InChIKey: GWKFTZZDUAOZOQ-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 366.4, ALogP 1.74, HBA 7, HBD 1, PSA 75.94, QED 0.76
Compound (SMILES): Cc1cccc(CNc2ccnc(-c3cccc(C#N)c3)n2)c1
InChIKey: LKIORXAGAWVGDM-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 300.37, ALogP 3.94, HBA 4, HBD 1, PSA 61.6, QED 0.79
Compound (SMILES): CN(C)c1ccc(-c2nc(NCCc3cnc[nH]3)c3ccccc3n2)cc1
InChIKey: HGVHGWKHXVCCOK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 358.45, ALogP 3.74, HBA 5, HBD 2, PSA 69.73, QED 0.55
Compound (SMILES): Cc1cc(C)c2c(=O)n(CC(=O)N3CCC(N4CCCCC4)CC3)sc2n1
InChIKey: RZHFNSLEZMMOBV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 388.54, ALogP 2.55, HBA 6, HBD 0, PSA 58.44, QED 0.81
Compound (SMILES): COc1cc(/C=C2/SC(=S)NC2=O)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIKey: DSHGGRRHDCDVMV-MHWRWJLKSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 421.52, ALogP 3.26, HBA 7, HBD 1, PSA 81.7, QED 0.45
Compound (SMILES): CN(C)c1ccc(/C=C/C=C2/SC(=S)N(c3ccccc3)C2=O)cc1
InChIKey: FXTBDJDNPHEMMV-ZOQHSEBNSA-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 366.51, ALogP 4.71, HBA 4, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): Cc1sc2ncnc(Sc3nnnn3-c3ccccc3)c2c1C
InChIKey: DKWPGMHILKKDMR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.44, ALogP 3.44, HBA 8, HBD 0, PSA 69.38, QED 0.53
Compound (SMILES): CCCCNc1ccc2c3c(cccc13)C(=O)N(CCCC)C2=O
InChIKey: DXWHZJXKTHGHQF-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54661 nM (pChEMBL 4.26200008392334)
Descriptors: MW 324.42, ALogP 4.45, HBA 3, HBD 1, PSA 49.41, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3oc(=O)sc3c2)c(C)c1
InChIKey: OCNOLNMRHMUDHF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.41, ALogP 3.27, HBA 5, HBD 1, PSA 76.38, QED 0.8
Compound (SMILES): CCCNC(=O)c1c(N)n(-c2cccc(OC)c2)c2nc3ccccc3nc12
InChIKey: DXMJTUNVVLBYBJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 375.43, ALogP 3.3, HBA 6, HBD 2, PSA 95.06, QED 0.56
Compound (SMILES): CC1(C)Cc2ccccc2C2=NNC(=O)C2=N1
InChIKey: WCONCJOQCAAEKO-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 227.27, ALogP 1.3, HBA 3, HBD 1, PSA 53.82, QED 0.71
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccn(Cc2ccccc2)c1C
InChIKey: ZZXUNAFAKNKXFW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK4
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 397.67, ALogP 7.61, HBA 1, HBD 0, PSA 8.81, QED 0.19
Compound (SMILES): CC[C@H](NC(C)C)[C@H](O)c1ccc(O)c(O)c1.CS(=O)(=O)O
InChIKey: SOYAGMVKMXZVNZ-SMDQHNSPSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 239.31, ALogP 1.91, HBA 4, HBD 4, PSA 72.72, QED 0.59
Compound (SMILES): c1nc(NC2CC2)c2cc(-c3ccoc3)ccc2n1
InChIKey: RNIARYZKYGJTGL-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 251.29, ALogP 3.46, HBA 4, HBD 1, PSA 50.95, QED 0.77
Compound (SMILES): C[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[Br-]
InChIKey: MQOKYEROIFEEBH-UHFFFAOYSA-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 300.38, ALogP 3.65, HBA 2, HBD 2, PSA 55.92, QED 0.32
Compound (SMILES): CS(=O)(=O)NC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1ccccc1
InChIKey: UQZVCDCIMBLVNR-TWYODKAFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 465.57, ALogP 1.74, HBA 7, HBD 3, PSA 130, QED 0.32
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NC4CC4)c3c2)c1
InChIKey: YBQNSQMWEYBTMA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 291.35, ALogP 3.88, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2nc(Nc3ccncc3)c3ccccc3n2)c1
InChIKey: FAYGOPACKUEMFE-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 391.46, ALogP 3.81, HBA 6, HBD 2, PSA 96.87, QED 0.54
Compound (SMILES): O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: FBVFZWUMDDXLLG-HDICACEKSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 = 7438.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 426.59, ALogP 3.37, HBA 6, HBD 0, PSA 56.75, QED 0.52
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2Sc2cc(Cl)ccc21
InChIKey: MDESCHUXWOWHQJ-VGOFMYFVSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 315.87, ALogP 5.19, HBA 2, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): O=c1c(-c2ccc(F)cc2)nc2cnc(N3CCNCC3)nc2n1C1CC1
InChIKey: GWKFTZZDUAOZOQ-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.4, ALogP 1.74, HBA 7, HBD 1, PSA 75.94, QED 0.76
Compound (SMILES): Cc1cccc(CNc2ccnc(-c3cccc(C#N)c3)n2)c1
InChIKey: LKIORXAGAWVGDM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.37, ALogP 3.94, HBA 4, HBD 1, PSA 61.6, QED 0.79
Compound (SMILES): CN(C)c1ccc(-c2nc(NCCc3cnc[nH]3)c3ccccc3n2)cc1
InChIKey: HGVHGWKHXVCCOK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 358.45, ALogP 3.74, HBA 5, HBD 2, PSA 69.73, QED 0.55
Compound (SMILES): Cc1cc(C)c2c(=O)n(CC(=O)N3CCC(N4CCCCC4)CC3)sc2n1
InChIKey: RZHFNSLEZMMOBV-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 388.54, ALogP 2.55, HBA 6, HBD 0, PSA 58.44, QED 0.81
Compound (SMILES): COc1cc(/C=C2/SC(=S)NC2=O)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIKey: DSHGGRRHDCDVMV-MHWRWJLKSA-N
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 = 51750 nM (pChEMBL 4.289999961853027)
Descriptors: MW 421.52, ALogP 3.26, HBA 7, HBD 1, PSA 81.7, QED 0.45
Compound (SMILES): CN(C)c1ccc(/C=C/C=C2/SC(=S)N(c3ccccc3)C2=O)cc1
InChIKey: FXTBDJDNPHEMMV-ZOQHSEBNSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 366.51, ALogP 4.71, HBA 4, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): Cc1sc2ncnc(Sc3nnnn3-c3ccccc3)c2c1C
InChIKey: DKWPGMHILKKDMR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 340.44, ALogP 3.44, HBA 8, HBD 0, PSA 69.38, QED 0.53
Compound (SMILES): CCCCNc1ccc2c3c(cccc13)C(=O)N(CCCC)C2=O
InChIKey: DXWHZJXKTHGHQF-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 3593 nM (pChEMBL 5.449999809265137)
Descriptors: MW 324.42, ALogP 4.45, HBA 3, HBD 1, PSA 49.41, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3oc(=O)sc3c2)c(C)c1
InChIKey: OCNOLNMRHMUDHF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 335.41, ALogP 3.27, HBA 5, HBD 1, PSA 76.38, QED 0.8
Compound (SMILES): CCCNC(=O)c1c(N)n(-c2cccc(OC)c2)c2nc3ccccc3nc12
InChIKey: DXMJTUNVVLBYBJ-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 375.43, ALogP 3.3, HBA 6, HBD 2, PSA 95.06, QED 0.56
Compound (SMILES): CC1(C)Cc2ccccc2C2=NNC(=O)C2=N1
InChIKey: WCONCJOQCAAEKO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response assay to identify inhibitors of human tyrosyl-DNA phosphodiesterase 2 (TDP2).   (Class of assay: confirmatory) 
Measurement: IC50 = 22913 nM (pChEMBL 4.639999866485596)
Descriptors: MW 227.27, ALogP 1.3, HBA 3, HBD 1, PSA 53.82, QED 0.71
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccn(Cc2ccccc2)c1C
InChIKey: ZZXUNAFAKNKXFW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM2
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 397.67, ALogP 7.61, HBA 1, HBD 0, PSA 8.81, QED 0.19
Compound (SMILES): CC[C@H](NC(C)C)[C@H](O)c1ccc(O)c(O)c1.CS(=O)(=O)O
InChIKey: SOYAGMVKMXZVNZ-SMDQHNSPSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 239.31, ALogP 1.91, HBA 4, HBD 4, PSA 72.72, QED 0.59
Compound (SMILES): CS(=O)(=O)NC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1ccccc1
InChIKey: UQZVCDCIMBLVNR-TWYODKAFSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 465.57, ALogP 1.74, HBA 7, HBD 3, PSA 130, QED 0.32
Compound (SMILES): O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: FBVFZWUMDDXLLG-HDICACEKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.59, ALogP 3.37, HBA 6, HBD 0, PSA 56.75, QED 0.52
Compound (SMILES): O=c1c(-c2ccc(F)cc2)nc2cnc(N3CCNCC3)nc2n1C1CC1
InChIKey: GWKFTZZDUAOZOQ-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 366.4, ALogP 1.74, HBA 7, HBD 1, PSA 75.94, QED 0.76
Compound (SMILES): Cc1cccc(CNc2ccnc(-c3cccc(C#N)c3)n2)c1
InChIKey: LKIORXAGAWVGDM-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 300.37, ALogP 3.94, HBA 4, HBD 1, PSA 61.6, QED 0.79
Compound (SMILES): CN(C)c1ccc(-c2nc(NCCc3cnc[nH]3)c3ccccc3n2)cc1
InChIKey: HGVHGWKHXVCCOK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.74, HBA 5, HBD 2, PSA 69.73, QED 0.55
Compound (SMILES): Cc1cc(C)c2c(=O)n(CC(=O)N3CCC(N4CCCCC4)CC3)sc2n1
InChIKey: RZHFNSLEZMMOBV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 388.54, ALogP 2.55, HBA 6, HBD 0, PSA 58.44, QED 0.81
Compound (SMILES): COc1cc(/C=C2/SC(=S)NC2=O)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIKey: DSHGGRRHDCDVMV-MHWRWJLKSA-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 = 3208 nM (pChEMBL 5.489999771118164)
Descriptors: MW 421.52, ALogP 3.26, HBA 7, HBD 1, PSA 81.7, QED 0.45
Compound (SMILES): CN(C)c1ccc(/C=C/C=C2/SC(=S)N(c3ccccc3)C2=O)cc1
InChIKey: FXTBDJDNPHEMMV-ZOQHSEBNSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 366.51, ALogP 4.71, HBA 4, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): Cc1sc2ncnc(Sc3nnnn3-c3ccccc3)c2c1C
InChIKey: DKWPGMHILKKDMR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.44, ALogP 3.44, HBA 8, HBD 0, PSA 69.38, QED 0.53
Compound (SMILES): CCCCNc1ccc2c3c(cccc13)C(=O)N(CCCC)C2=O
InChIKey: DXWHZJXKTHGHQF-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54661 nM (pChEMBL 4.26200008392334)
Descriptors: MW 324.42, ALogP 4.45, HBA 3, HBD 1, PSA 49.41, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3oc(=O)sc3c2)c(C)c1
InChIKey: OCNOLNMRHMUDHF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.41, ALogP 3.27, HBA 5, HBD 1, PSA 76.38, QED 0.8
Compound (SMILES): CC1(C)Cc2ccccc2C2=NNC(=O)C2=N1
InChIKey: WCONCJOQCAAEKO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 16350 nM (pChEMBL 4.789999961853027)
Descriptors: MW 227.27, ALogP 1.3, HBA 3, HBD 1, PSA 53.82, QED 0.71
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccn(Cc2ccccc2)c1C
InChIKey: ZZXUNAFAKNKXFW-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 397.67, ALogP 7.61, HBA 1, HBD 0, PSA 8.81, QED 0.19
Compound (SMILES): CC[C@H](NC(C)C)[C@H](O)c1ccc(O)c(O)c1.CS(=O)(=O)O
InChIKey: SOYAGMVKMXZVNZ-SMDQHNSPSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 239.31, ALogP 1.91, HBA 4, HBD 4, PSA 72.72, QED 0.59
Compound (SMILES): CS(=O)(=O)NC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1ccccc1
InChIKey: UQZVCDCIMBLVNR-TWYODKAFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 465.57, ALogP 1.74, HBA 7, HBD 3, PSA 130, QED 0.32
Compound (SMILES): O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: FBVFZWUMDDXLLG-HDICACEKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.59, ALogP 3.37, HBA 6, HBD 0, PSA 56.75, QED 0.52
Compound (SMILES): Cc1cccc(CNc2ccnc(-c3cccc(C#N)c3)n2)c1
InChIKey: LKIORXAGAWVGDM-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 300.37, ALogP 3.94, HBA 4, HBD 1, PSA 61.6, QED 0.79
Compound (SMILES): CN(C)c1ccc(-c2nc(NCCc3cnc[nH]3)c3ccccc3n2)cc1
InChIKey: HGVHGWKHXVCCOK-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 358.45, ALogP 3.74, HBA 5, HBD 2, PSA 69.73, QED 0.55
Compound (SMILES): Cc1cc(C)c2c(=O)n(CC(=O)N3CCC(N4CCCCC4)CC3)sc2n1
InChIKey: RZHFNSLEZMMOBV-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  28060 nM (pChEMBL 4.552000045776367)
Descriptors: MW 388.54, ALogP 2.55, HBA 6, HBD 0, PSA 58.44, QED 0.81
Compound (SMILES): COc1cc(/C=C2/SC(=S)NC2=O)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIKey: DSHGGRRHDCDVMV-MHWRWJLKSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 5832 nM (pChEMBL 5.230000019073486)
Descriptors: MW 421.52, ALogP 3.26, HBA 7, HBD 1, PSA 81.7, QED 0.45
Compound (SMILES): CN(C)c1ccc(/C=C/C=C2/SC(=S)N(c3ccccc3)C2=O)cc1
InChIKey: FXTBDJDNPHEMMV-ZOQHSEBNSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 366.51, ALogP 4.71, HBA 4, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): Cc1sc2ncnc(Sc3nnnn3-c3ccccc3)c2c1C
InChIKey: DKWPGMHILKKDMR-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 340.44, ALogP 3.44, HBA 8, HBD 0, PSA 69.38, QED 0.53
Compound (SMILES): CCCCNc1ccc2c3c(cccc13)C(=O)N(CCCC)C2=O
InChIKey: DXWHZJXKTHGHQF-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput screening assay to identify inhibitors of VIM-2 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 25944 nM (pChEMBL 4.590000152587891)
Descriptors: MW 324.42, ALogP 4.45, HBA 3, HBD 1, PSA 49.41, QED 0.6
Compound (SMILES): CC1(C)Cc2ccccc2C2=NNC(=O)C2=N1
InChIKey: WCONCJOQCAAEKO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 227.27, ALogP 1.3, HBA 3, HBD 1, PSA 53.82, QED 0.71
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccn(Cc2ccccc2)c1C
InChIKey: ZZXUNAFAKNKXFW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 397.67, ALogP 7.61, HBA 1, HBD 0, PSA 8.81, QED 0.19
Compound (SMILES): CC[C@H](NC(C)C)[C@H](O)c1ccc(O)c(O)c1.CS(=O)(=O)O
InChIKey: SOYAGMVKMXZVNZ-SMDQHNSPSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 239.31, ALogP 1.91, HBA 4, HBD 4, PSA 72.72, QED 0.59
Compound (SMILES): CS(=O)(=O)NC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1ccccc1
InChIKey: UQZVCDCIMBLVNR-TWYODKAFSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 465.57, ALogP 1.74, HBA 7, HBD 3, PSA 130, QED 0.32
Compound (SMILES): O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: FBVFZWUMDDXLLG-HDICACEKSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.59, ALogP 3.37, HBA 6, HBD 0, PSA 56.75, QED 0.52
Compound (SMILES): Cc1cccc(CNc2ccnc(-c3cccc(C#N)c3)n2)c1
InChIKey: LKIORXAGAWVGDM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 300.37, ALogP 3.94, HBA 4, HBD 1, PSA 61.6, QED 0.79
Compound (SMILES): CN(C)c1ccc(-c2nc(NCCc3cnc[nH]3)c3ccccc3n2)cc1
InChIKey: HGVHGWKHXVCCOK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.45, ALogP 3.74, HBA 5, HBD 2, PSA 69.73, QED 0.55
Compound (SMILES): Cc1cc(C)c2c(=O)n(CC(=O)N3CCC(N4CCCCC4)CC3)sc2n1
InChIKey: RZHFNSLEZMMOBV-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 = 48400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 388.54, ALogP 2.55, HBA 6, HBD 0, PSA 58.44, QED 0.81