lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CCC4)[C@H](C2)[C@]1(O)CC[C@H](O)C3
InChIKey: NWIALXFYKPFWTR-VYOKXSSZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Functional Assay (GTPgammaS Binding): The EC50 and Imax for mu opioid receptors was determined using a [I35S]GTPgammaS binding assay. This assay measures the functional properties of a compound by quantifying the level of G-protein activation following agonist binding in studies using stably transfected cells, and is considered to be a measure of the efficacy of a compound. Membranes from CHO (Chinese Hamster Ovary) cells that stably expressed the cloned human Mu opioid receptor were used in the experiments. Specifically, in a final volume of 0.5 mL, 12 different concentrations of each test compound were incubated with 7.5 ug of CHO cell membranes that stably expressed the human mu opioid receptor. The assay buffer consisted of 50 mM Tris-HCl, pH 7.4, 3 mM MgCl2, 0.2 mM EGTA, 3 uM GDP, and 100 mM NaCl. The final concentration of [35S]GTPgammaS was 0.080 nM. Nonspecific binding was measured by inclusion of 10 uM GTPgammaS. Binding was initiated by the addition of the membranes.
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 386.49, ALogP 1.44, HBA 5, HBD 4, PSA 107.02, QED 0.63
Compound (SMILES): Cl.O=C(/C=C/c1ccc(-c2cc(CN3CCOCC3)on2)cc1)NO
InChIKey: NIBBVANAWUQEHK-ZIKNSQGESA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 329.36, ALogP 1.69, HBA 6, HBD 2, PSA 87.83, QED 0.49
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2
InChIKey: QVJYGMLAIWRCFT-IHDYSDQQSA-N
Target: Death-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53355
Assay: Inhibition of DAPK1 (unknown origin)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 376.42, ALogP 3.64, HBA 5, HBD 4, PSA 102.82, QED 0.35
Compound (SMILES): Cc1cccc(NC(=O)c2cc3ccccc3oc2=O)c1
InChIKey: XUNAVIWFCXQWCJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3A receptor
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 279.3, ALogP 3.35, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): CCOP(=O)(CNCc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1)OCC
InChIKey: SDFJPCASBWGULI-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 473.54, ALogP 5.56, HBA 7, HBD 3, PSA 102.68, QED 0.25
Compound (SMILES): Nc1ccc(/C=C/C(=O)c2cccs2)cc1
InChIKey: UHRYZMBTHSVABG-VMPITWQZSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 229.3, ALogP 3.23, HBA 3, HBD 1, PSA 43.09, QED 0.5
Compound (SMILES): CCCN1CCC(COc2nc3scc(C)c3n3cccc23)CC1
InChIKey: FZGWDCDUMFWUEO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin form human recombinant Alpha-1D adrenergic receptor
Measurement: IC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 343.5, ALogP 4.36, HBA 5, HBD 0, PSA 29.77, QED 0.69
Compound (SMILES): c1ccc2cc(COC3CCNCC3)ccc2c1
InChIKey: MJJDYOLPMGIWND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding Assay: The affinity of the compound A was evaluated in vitro on 8 cloned human serotoninergic receptors by measuring the specific binding of the ligands to the corresponding receptors according to methods adapted from Mulheron (1994), Bryant (1996), Choi (1994), Hope (1996), Mialet (2000), Rees (1994) and Shen (1993).
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 241.33, ALogP 3.11, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): O=[N+]([O-])c1cnc(Sc2nnc(O)n2-c2ccc3c(c2)OCCO3)s1
InChIKey: QFRLDZGQEZCCJZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 379.38, ALogP 2.26, HBA 11, HBD 1, PSA 125.43, QED 0.54
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12
InChIKey: DKAPUZDMFUBEBM-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity to vasopressin V1 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.5, ALogP 2.82, HBA 8, HBD 0, PSA 74.01, QED 0.55
Compound (SMILES): C[C@@H](O[C@H]1CC[C@@H]2CN(C3=CC(=O)CC3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: FLNYCRJBCNNHRH-OIYLJQICSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 555.53, ALogP 7.68, HBA 3, HBD 0, PSA 29.54, QED 0.35
Compound (SMILES): COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O
InChIKey: ZLHFILGSQDJULK-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K2
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 518.93, ALogP 5.75, HBA 7, HBD 2, PSA 105.93, QED 0.33
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1
InChIKey: FAYAUAZLLLJJGH-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 430.95, ALogP 5.1, HBA 7, HBD 3, PSA 91.83, QED 0.4
Compound (SMILES): c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: HZJDBCYRQSJNLZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1B
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 194.24, ALogP 3.23, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1
InChIKey: GPSZYOIFQZPWEJ-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G2
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 368.47, ALogP 3.07, HBA 8, HBD 2, PSA 89.19, QED 0.73
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1
InChIKey: BLQYVHBZHAISJM-CMDGGOBGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 375.48, ALogP 3.17, HBA 6, HBD 2, PSA 72.97, QED 0.71
Compound (SMILES): NCCC(=O)Nc1cccc2c1cnn2S(=O)(=O)c1cccc2ccccc12
InChIKey: FGFHKVYAKOQWLG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 394.46, ALogP 2.71, HBA 6, HBD 2, PSA 107.08, QED 0.54
Compound (SMILES): CC(C)c1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CC[C@H]1CC(=O)O
InChIKey: LUZBJNWFEDHIPR-LBPRGKRZSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at DP1 in washed human platelet assessed as inhibition of PGD2-induced [125I]cAMP production preincubated 10 mins before PGD2 challenge by scintillation proximity assay
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 435.38, ALogP 6.58, HBA 4, HBD 1, PSA 55.12, QED 0.49
Compound (SMILES): N#Cc1ccc(Oc2ccc3c(c2)COB3O)cc1
InChIKey: USZAGAREISWJDP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 251.05
Compound (SMILES): CC(C)c1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CC[C@@H]1CC(=O)O
InChIKey: LUZBJNWFEDHIPR-GFCCVEGCSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at DP1 in washed human platelet assessed as inhibition of PGD2-induced [125I]cAMP production preincubated 10 mins before PGD2 challenge by scintillation proximity assay
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 435.38, ALogP 6.58, HBA 4, HBD 1, PSA 55.12, QED 0.49
Compound (SMILES): O=C(Nc1ccc2cnn(S(=O)(=O)c3cccc4ccccc34)c2c1)C1CCNCC1
InChIKey: KVDHEMNUTADYJJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 434.52, ALogP 3.36, HBA 6, HBD 2, PSA 93.09, QED 0.51
Compound (SMILES): O=C(Nc1ccc2cnn(S(=O)(=O)c3cccc4ccccc34)c2c1)C1CCCNC1
InChIKey: NDTCTCKVFXXKQH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 434.52, ALogP 3.36, HBA 6, HBD 2, PSA 93.09, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc3ccncc3cc2OC2CCNCC2)cc1
InChIKey: WSLJHPIECPXNSM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.47, ALogP 2.68, HBA 5, HBD 2, PSA 94.31, QED 0.72
Compound (SMILES): NCc1ccc(-c2cc3ccncc3cc2OC2CCNCC2)cc1
InChIKey: DDEHKSKCGIBOPH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.44, ALogP 3.49, HBA 4, HBD 2, PSA 60.17, QED 0.77
Compound (SMILES): c1ccc(-c2cc3ccncc3cc2OC2CCNCC2)cc1
InChIKey: UTYBUUVNQWMPHL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.39, ALogP 4.03, HBA 3, HBD 1, PSA 34.15, QED 0.79
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)C
InChIKey: IFIUFCJFLGCQPH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 244.27, ALogP 1.15, HBA 4, HBD 0, PSA 80.52, QED 0.59
Compound (SMILES): CC(F)(F)CN1CCOc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O
InChIKey: FJMQJSUOOGOWBD-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: FFAR4
Measurement: EC50 = 1210.33 nM (pChEMBL 5.920000076293945)
Descriptors: MW 452.29, ALogP 5.34, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): CC[C@@H](C)Nc1nc(C)nc2c(-c3ccc(OC)nc3C)c(C)nn12
InChIKey: LBWQSAZEYIZZCE-SNVBAGLBSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 340.43, ALogP 3.33, HBA 7, HBD 1, PSA 77.23, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human RPMI8226 cell lysate using Suc-LLVY-AMC as substrate pretreated for 1 hr followed by substrate addition and measured at 1 min interval by fluorescence assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC[C@@H](C)Nc1nc(C)nc2c(-c3c(C)cc(OC)cc3OC)c(C)nn12
InChIKey: OGTPHDYRZSEDNM-GFCCVEGCSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity to vasopressin V1 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 369.47, ALogP 3.94, HBA 7, HBD 1, PSA 73.57, QED 0.71
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c(-c3cc(C)c(OC)cc3C)c(C)nn12
InChIKey: RPKIJOOZVCXURK-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity to vasopressin V1 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.52, ALogP 3.13, HBA 8, HBD 0, PSA 74.01, QED 0.53
Compound (SMILES): O[C@H]1CC[C@H](c2n[nH]cc2-c2ccnc(NC3CCCC3)n2)CC1
InChIKey: JCJAEEODSKNKTC-MQMHXKEQSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKb
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 327.43, ALogP 3.24, HBA 5, HBD 3, PSA 86.72, QED 0.8
Compound (SMILES): CCC(CC)Nc1nc(C)nc2c(-c3cc(F)c(OC)cc3Cl)c(C)nn12
InChIKey: MHRACNFYWWSGFM-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity to vasopressin V1 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 391.88, ALogP 4.81, HBA 6, HBD 1, PSA 64.34, QED 0.65
Compound (SMILES): O=C(O)C(=O)Cc1c[nH]c2ccccc12
InChIKey: RSTKLPZEZYGQPY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 203.2, ALogP 1.36, HBA 2, HBD 2, PSA 70.16, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccc(/C=N/OCc2c(F)c(F)c(F)c(F)c2F)cc1)NO
InChIKey: ATRIOAVZXXVRHX-UDVGQSQZSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10
Measurement: IC50 = 7360 nM (pChEMBL 5.130000114440918)
Descriptors: MW 386.28, ALogP 3.45, HBA 4, HBD 2, PSA 70.92, QED 0.15
Compound (SMILES): O=C(/C=C/c1ccc(/C=N/OCc2ccc([N+](=O)[O-])cc2)cc1)NO
InChIKey: IWWFFHDXUHSRDM-PFMZDYLOSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 341.32, ALogP 2.66, HBA 6, HBD 2, PSA 114.06, QED 0.26
Compound (SMILES): COC(=O)c1ccc(CO/N=C/c2ccc(/C=C/C(=O)NO)cc2)cc1
InChIKey: IHHUORPGTIDVFD-JOESBUEISA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10
Measurement: IC50 = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 354.36, ALogP 2.54, HBA 6, HBD 2, PSA 97.22, QED 0.26
Compound (SMILES): O=C(/C=C/c1ccc(/C=N/OCCN2CCOCC2)cc1)NO
InChIKey: KKMCPDKFGBXVNL-WDGODYKHSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10
Measurement: IC50 = 7840 nM (pChEMBL 5.110000133514404)
Descriptors: MW 319.36, ALogP 0.89, HBA 6, HBD 2, PSA 83.39, QED 0.26
Compound (SMILES): NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CCC4)[C@H](C2)[C@]1(O)CC[C@@H](O)C3
InChIKey: NWIALXFYKPFWTR-PVFUSPOPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: null: The Ki (binding affinity) for u opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal of Med. Chem. 2012, p 3878), which is incorporated herein in its entirety. Briefly, membrane protein from CHO (Chinese Hamster Ovarian) cells that stably expressed the cloned human u opioid receptor were incubated with 12 different concentrations of the compound set forth herein in the presence of 0.25 nM [3H]DAMGO (see Tiberi et al., Can. J. Physiol. Pharmacol. 1988, Vol. 66, p 1368, which is incorporated by reference herein in its entirety) in a final volume of 1 mL of 50 mM Tris-HCl, pH 7.5 at 25° C. Incubation times of 60 min were used for [3H]DAMGO (see Gulati et al., Life Sci. 1990, Vol. 47, p 159, which is incorporated by reference herein in its entirety). Nonspecific binding was measured by inclusion of 10 uM naloxone. The binding was terminated by filtering the samples through Schleicher & Schuell No. 32 glass fiber.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 386.49, ALogP 1.44, HBA 5, HBD 4, PSA 107.02, QED 0.63
Compound (SMILES): Cl.O=C(/C=C/c1ccc(-c2cc(CN3CCOCC3)on2)cc1)NO
InChIKey: NIBBVANAWUQEHK-ZIKNSQGESA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 329.36, ALogP 1.69, HBA 6, HBD 2, PSA 87.83, QED 0.49
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2
InChIKey: QVJYGMLAIWRCFT-IHDYSDQQSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of DRAK1 (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 376.42, ALogP 3.64, HBA 5, HBD 4, PSA 102.82, QED 0.35
Compound (SMILES): Nc1ccc(/C=C/C(=O)c2cccs2)cc1
InChIKey: UHRYZMBTHSVABG-VMPITWQZSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 229.3, ALogP 3.23, HBA 3, HBD 1, PSA 43.09, QED 0.5
Compound (SMILES): CCCN1CCC(COc2nc3scc(C)c3n3cccc23)CC1
InChIKey: FZGWDCDUMFWUEO-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin form human recombinant Alpha-1B adrenergic receptor
Measurement: IC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 343.5, ALogP 4.36, HBA 5, HBD 0, PSA 29.77, QED 0.69
Compound (SMILES): c1ccc2cc(COC3CCNCC3)ccc2c1
InChIKey: MJJDYOLPMGIWND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding Assay: The affinity of the compound A was evaluated in vitro on 8 cloned human serotoninergic receptors by measuring the specific binding of the ligands to the corresponding receptors according to methods adapted from Mulheron (1994), Bryant (1996), Choi (1994), Hope (1996), Mialet (2000), Rees (1994) and Shen (1993).
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 241.33, ALogP 3.11, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): O=[N+]([O-])c1cnc(Sc2nnc(O)n2-c2ccc3c(c2)OCCO3)s1
InChIKey: QFRLDZGQEZCCJZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC)
UniProt: K9N7C7
Assay: MERS_3CL Pro protease inhibition IC50  by FRET kind of response from peptide substrate
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 379.38, ALogP 2.26, HBA 11, HBD 1, PSA 125.43, QED 0.54
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12
InChIKey: DKAPUZDMFUBEBM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: P24387
Assay: Binding affinity to human recombinant CRF binding protein
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.5, ALogP 2.82, HBA 8, HBD 0, PSA 74.01, QED 0.55
Compound (SMILES): C[C@@H](O[C@H]1CC[C@@H]2CN(C3=CC(=O)CC3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: FLNYCRJBCNNHRH-OIYLJQICSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity to human NK3 receptor
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 555.53, ALogP 7.68, HBA 3, HBD 0, PSA 29.54, QED 0.35
Compound (SMILES): COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O
InChIKey: ZLHFILGSQDJULK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK14
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 518.93, ALogP 5.75, HBA 7, HBD 2, PSA 105.93, QED 0.33
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1
InChIKey: FAYAUAZLLLJJGH-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKG1
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 430.95, ALogP 5.1, HBA 7, HBD 3, PSA 91.83, QED 0.4
Compound (SMILES): c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: HZJDBCYRQSJNLZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki > 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 194.24, ALogP 3.23, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1
InChIKey: GPSZYOIFQZPWEJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SYK
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 368.47, ALogP 3.07, HBA 8, HBD 2, PSA 89.19, QED 0.73
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1
InChIKey: BLQYVHBZHAISJM-CMDGGOBGSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 375.48, ALogP 3.17, HBA 6, HBD 2, PSA 72.97, QED 0.71
Compound (SMILES): CC(C)c1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CC[C@H]1CC(=O)O
InChIKey: LUZBJNWFEDHIPR-LBPRGKRZSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at DP1 in human platelet-rich plasma assessed as inhibition of PGD2-induced [125I]cAMP production preincubated 10 mins before PGD2 challenge by scintillation proximity assay
Measurement: IC50 = 4.99 nM (pChEMBL 8.300000190734863)
Descriptors: MW 435.38, ALogP 6.58, HBA 4, HBD 1, PSA 55.12, QED 0.49
Compound (SMILES): N#Cc1ccc(Oc2ccc3c(c2)COB3O)cc1
InChIKey: USZAGAREISWJDP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 251.05
Compound (SMILES): CC(C)c1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CC[C@@H]1CC(=O)O
InChIKey: LUZBJNWFEDHIPR-GFCCVEGCSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at DP1 in human platelet-rich plasma assessed as inhibition of PGD2-induced [125I]cAMP production preincubated 10 mins before PGD2 challenge by scintillation proximity assay
Measurement: IC50 = 2.15 nM (pChEMBL 8.670000076293945)
Descriptors: MW 435.38, ALogP 6.58, HBA 4, HBD 1, PSA 55.12, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc3ccncc3cc2OC2CCNCC2)cc1
InChIKey: WSLJHPIECPXNSM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of Rock1
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 383.47, ALogP 2.68, HBA 5, HBD 2, PSA 94.31, QED 0.72
Compound (SMILES): NCc1ccc(-c2cc3ccncc3cc2OC2CCNCC2)cc1
InChIKey: DDEHKSKCGIBOPH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of Rock1
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 333.44, ALogP 3.49, HBA 4, HBD 2, PSA 60.17, QED 0.77
Compound (SMILES): c1ccc(-c2cc3ccncc3cc2OC2CCNCC2)cc1
InChIKey: UTYBUUVNQWMPHL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of Rock1
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 304.39, ALogP 4.03, HBA 3, HBD 1, PSA 34.15, QED 0.79
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)C
InChIKey: IFIUFCJFLGCQPH-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 244.27, ALogP 1.15, HBA 4, HBD 0, PSA 80.52, QED 0.59
Compound (SMILES): CC(F)(F)CN1CCOc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O
InChIKey: FJMQJSUOOGOWBD-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: FPR2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.29, ALogP 5.34, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): CC[C@@H](C)Nc1nc(C)nc2c(-c3ccc(OC)nc3C)c(C)nn12
InChIKey: LBWQSAZEYIZZCE-SNVBAGLBSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: APLNR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.43, ALogP 3.33, HBA 7, HBD 1, PSA 77.23, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of purified human 20S immunoproteasome beta1 subunit using Ac-Pro-Ala-Leu-AMC as substrate pretreated for 1 hr followed by substrate addition and measured at 1 min interval by fluorescence assay
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC[C@@H](C)Nc1nc(C)nc2c(-c3c(C)cc(OC)cc3OC)c(C)nn12
InChIKey: OGTPHDYRZSEDNM-GFCCVEGCSA-N
Target: Corticotropin-releasing factor-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: P24387
Assay: Binding affinity to human recombinant CRF binding protein
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 369.47, ALogP 3.94, HBA 7, HBD 1, PSA 73.57, QED 0.71
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c(-c3cc(C)c(OC)cc3C)c(C)nn12
InChIKey: RPKIJOOZVCXURK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: P24387
Assay: Binding affinity to human recombinant CRF binding protein
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.52, ALogP 3.13, HBA 8, HBD 0, PSA 74.01, QED 0.53
Compound (SMILES): O[C@H]1CC[C@H](c2n[nH]cc2-c2ccnc(NC3CCCC3)n2)CC1
InChIKey: JCJAEEODSKNKTC-MQMHXKEQSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPK2
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 327.43, ALogP 3.24, HBA 5, HBD 3, PSA 86.72, QED 0.8
Compound (SMILES): CCC(CC)Nc1nc(C)nc2c(-c3cc(F)c(OC)cc3Cl)c(C)nn12
InChIKey: MHRACNFYWWSGFM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: P24387
Assay: Binding affinity to human recombinant CRF binding protein
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 391.88, ALogP 4.81, HBA 6, HBD 1, PSA 64.34, QED 0.65
Compound (SMILES): O=C(O)C(=O)Cc1c[nH]c2ccccc12
InChIKey: RSTKLPZEZYGQPY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 203.2, ALogP 1.36, HBA 2, HBD 2, PSA 70.16, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccc(/C=N/OCc2c(F)c(F)c(F)c(F)c2F)cc1)NO
InChIKey: ATRIOAVZXXVRHX-UDVGQSQZSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11
Measurement: IC50 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 386.28, ALogP 3.45, HBA 4, HBD 2, PSA 70.92, QED 0.15
Compound (SMILES): O=C(/C=C/c1ccc(/C=N/OCc2ccc([N+](=O)[O-])cc2)cc1)NO
InChIKey: IWWFFHDXUHSRDM-PFMZDYLOSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 341.32, ALogP 2.66, HBA 6, HBD 2, PSA 114.06, QED 0.26
Compound (SMILES): COC(=O)c1ccc(CO/N=C/c2ccc(/C=C/C(=O)NO)cc2)cc1
InChIKey: IHHUORPGTIDVFD-JOESBUEISA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 354.36, ALogP 2.54, HBA 6, HBD 2, PSA 97.22, QED 0.26
Compound (SMILES): O=C(/C=C/c1ccc(/C=N/OCCN2CCOCC2)cc1)NO
InChIKey: KKMCPDKFGBXVNL-WDGODYKHSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 319.36, ALogP 0.89, HBA 6, HBD 2, PSA 83.39, QED 0.26
Compound (SMILES): NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CCC4)[C@H](C2)[C@]1(O)CC[C@@H](O)C3
InChIKey: NWIALXFYKPFWTR-PVFUSPOPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Functional Assay (GTPgammaS Binding): The EC50 and Imax for mu opioid receptors was determined using a [I35S]GTPgammaS binding assay. This assay measures the functional properties of a compound by quantifying the level of G-protein activation following agonist binding in studies using stably transfected cells, and is considered to be a measure of the efficacy of a compound. Membranes from CHO (Chinese Hamster Ovary) cells that stably expressed the cloned human Mu opioid receptor were used in the experiments. Specifically, in a final volume of 0.5 mL, 12 different concentrations of each test compound were incubated with 7.5 ug of CHO cell membranes that stably expressed the human mu opioid receptor. The assay buffer consisted of 50 mM Tris-HCl, pH 7.4, 3 mM MgCl2, 0.2 mM EGTA, 3 uM GDP, and 100 mM NaCl. The final concentration of [35S]GTPgammaS was 0.080 nM. Nonspecific binding was measured by inclusion of 10 uM GTPgammaS. Binding was initiated by the addition of the membranes.
Measurement: EC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 386.49, ALogP 1.44, HBA 5, HBD 4, PSA 107.02, QED 0.63
Compound (SMILES): Cl.O=C(/C=C/c1ccc(-c2cc(CN3CCOCC3)on2)cc1)NO
InChIKey: NIBBVANAWUQEHK-ZIKNSQGESA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11
Measurement: IC50 = 6260 nM (pChEMBL 5.199999809265137)
Descriptors: MW 329.36, ALogP 1.69, HBA 6, HBD 2, PSA 87.83, QED 0.49
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2
InChIKey: QVJYGMLAIWRCFT-IHDYSDQQSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of DRAK2 (unknown origin) using MRLC3 peptide as substrate incubated for 2 hrs by ADP-Glo kinase assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 376.42, ALogP 3.64, HBA 5, HBD 4, PSA 102.82, QED 0.35
Compound (SMILES): Nc1ccc(/C=C/C(=O)c2cccs2)cc1
InChIKey: UHRYZMBTHSVABG-VMPITWQZSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 229.3, ALogP 3.23, HBA 3, HBD 1, PSA 43.09, QED 0.5
Compound (SMILES): CCCN1CCC(COc2nc3scc(C)c3n3cccc23)CC1
InChIKey: FZGWDCDUMFWUEO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin form human recombinant alpha1A adrenergic receptor
Measurement: IC50 = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 343.5, ALogP 4.36, HBA 5, HBD 0, PSA 29.77, QED 0.69
Compound (SMILES): c1ccc2cc(COC3CCNCC3)ccc2c1
InChIKey: MJJDYOLPMGIWND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding Assay: The affinity of the compound A was evaluated in vitro on 8 cloned human serotoninergic receptors by measuring the specific binding of the ligands to the corresponding receptors according to methods adapted from Mulheron (1994), Bryant (1996), Choi (1994), Hope (1996), Mialet (2000), Rees (1994) and Shen (1993).
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 241.33, ALogP 3.11, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12
InChIKey: DKAPUZDMFUBEBM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at CRF1 receptor in rat brain homogenates assessed as inhibition of CRF-stimulted cAMP production
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 399.5, ALogP 2.82, HBA 8, HBD 0, PSA 74.01, QED 0.55
Compound (SMILES): C[C@@H](O[C@H]1CC[C@@H]2CN(C3=CC(=O)CC3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: FLNYCRJBCNNHRH-OIYLJQICSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity to human NK2 receptor
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 555.53, ALogP 7.68, HBA 3, HBD 0, PSA 29.54, QED 0.35
Compound (SMILES): COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O
InChIKey: ZLHFILGSQDJULK-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKG1
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 518.93, ALogP 5.75, HBA 7, HBD 2, PSA 105.93, QED 0.33
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1
InChIKey: FAYAUAZLLLJJGH-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13237
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKG2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 430.95, ALogP 5.1, HBA 7, HBD 3, PSA 91.83, QED 0.4
Compound (SMILES): c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: HZJDBCYRQSJNLZ-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit PRKX (SINGLE PROTEIN), Homo sapiens
UniProt: P51817
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKX
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 194.24, ALogP 3.23, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1
InChIKey: GPSZYOIFQZPWEJ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2A
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 368.47, ALogP 3.07, HBA 8, HBD 2, PSA 89.19, QED 0.73
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1
InChIKey: BLQYVHBZHAISJM-CMDGGOBGSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B (unknown origin)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 375.48, ALogP 3.17, HBA 6, HBD 2, PSA 72.97, QED 0.71
Compound (SMILES): N#Cc1ccc(Oc2ccc3c(c2)COB3O)cc1
InChIKey: USZAGAREISWJDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 251.05
Compound (SMILES): CC(C)c1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CC[C@@H]1CC(=O)O
InChIKey: LUZBJNWFEDHIPR-GFCCVEGCSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at TP1 in human platelet-rich plasma assessed as inhibition of U44619-induced platelet aggregation
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 435.38, ALogP 6.58, HBA 4, HBD 1, PSA 55.12, QED 0.49
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)C
InChIKey: IFIUFCJFLGCQPH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 244.27, ALogP 1.15, HBA 4, HBD 0, PSA 80.52, QED 0.59
Compound (SMILES): CC(F)(F)CN1CCOc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O
InChIKey: FJMQJSUOOGOWBD-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GLP1R
Measurement: EC50 = 2265.15 nM (pChEMBL 5.639999866485596)
Descriptors: MW 452.29, ALogP 5.34, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): CC[C@@H](C)Nc1nc(C)nc2c(-c3ccc(OC)nc3C)c(C)nn12
InChIKey: LBWQSAZEYIZZCE-SNVBAGLBSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: GPCR PRESTO-Tango dose-response in agonist mode with target: GPR119
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.43, ALogP 3.33, HBA 7, HBD 1, PSA 77.23, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human chymotrypsin-like activity of 20S proteasome using Suc-LLVY-AMC as substrate pre-incubated for 10 mins followed by substrate addition and measured after 1 hr by spectrofluorimetry
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CC[C@@H](C)Nc1nc(C)nc2c(-c3c(C)cc(OC)cc3OC)c(C)nn12
InChIKey: OGTPHDYRZSEDNM-GFCCVEGCSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at CRF1 receptor in rat brain homogenates assessed as inhibition of CRF-stimulted cAMP production
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 369.47, ALogP 3.94, HBA 7, HBD 1, PSA 73.57, QED 0.71
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c(-c3cc(C)c(OC)cc3C)c(C)nn12
InChIKey: RPKIJOOZVCXURK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at CRF1 receptor in rat brain homogenates assessed as inhibition of CRF-stimulted cAMP production
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 413.52, ALogP 3.13, HBA 8, HBD 0, PSA 74.01, QED 0.53
Compound (SMILES): O[C@H]1CC[C@H](c2n[nH]cc2-c2ccnc(NC3CCCC3)n2)CC1
InChIKey: JCJAEEODSKNKTC-MQMHXKEQSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P52564
Assay: Inhibition of MKK6
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 327.43, ALogP 3.24, HBA 5, HBD 3, PSA 86.72, QED 0.8
Compound (SMILES): CCC(CC)Nc1nc(C)nc2c(-c3cc(F)c(OC)cc3Cl)c(C)nn12
InChIKey: MHRACNFYWWSGFM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Antagonist activity at CRF1 receptor in rat brain homogenates assessed as inhibition of CRF-stimulted cAMP production
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 391.88, ALogP 4.81, HBA 6, HBD 1, PSA 64.34, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2
InChIKey: QVJYGMLAIWRCFT-IHDYSDQQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (746 to 750) deletion mutant (unknown origin) using peptide substrate incubated for 30 mins by europium donor dye-based plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.42, ALogP 3.64, HBA 5, HBD 4, PSA 102.82, QED 0.35
Compound (SMILES): Nc1ccc(/C=C/C(=O)c2cccs2)cc1
InChIKey: UHRYZMBTHSVABG-VMPITWQZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 229.3, ALogP 3.23, HBA 3, HBD 1, PSA 43.09, QED 0.5
Compound (SMILES): CCCN1CCC(COc2nc3scc(C)c3n3cccc23)CC1
InChIKey: FZGWDCDUMFWUEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor
Measurement: IC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 343.5, ALogP 4.36, HBA 5, HBD 0, PSA 29.77, QED 0.69
Compound (SMILES): c1ccc2cc(COC3CCNCC3)ccc2c1
InChIKey: MJJDYOLPMGIWND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding Assay: The affinity of the compound A was evaluated in vitro on 8 cloned human serotoninergic receptors by measuring the specific binding of the ligands to the corresponding receptors according to methods adapted from Mulheron (1994), Bryant (1996), Choi (1994), Hope (1996), Mialet (2000), Rees (1994) and Shen (1993).
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 241.33, ALogP 3.11, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O
InChIKey: ZLHFILGSQDJULK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 518.93, ALogP 5.75, HBA 7, HBD 2, PSA 105.93, QED 0.33
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1
InChIKey: FAYAUAZLLLJJGH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 430.95, ALogP 5.1, HBA 7, HBD 3, PSA 91.83, QED 0.4
Compound (SMILES): c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: HZJDBCYRQSJNLZ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LRRK2
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 194.24, ALogP 3.23, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1
InChIKey: GPSZYOIFQZPWEJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TBK1
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 368.47, ALogP 3.07, HBA 8, HBD 2, PSA 89.19, QED 0.73
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1
InChIKey: BLQYVHBZHAISJM-CMDGGOBGSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 375.48, ALogP 3.17, HBA 6, HBD 2, PSA 72.97, QED 0.71
Compound (SMILES): N#Cc1ccc(Oc2ccc3c(c2)COB3O)cc1
InChIKey: USZAGAREISWJDP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 251.05
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)C
InChIKey: IFIUFCJFLGCQPH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 244.27, ALogP 1.15, HBA 4, HBD 0, PSA 80.52, QED 0.59
Compound (SMILES): CC(F)(F)CN1CCOc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O
InChIKey: FJMQJSUOOGOWBD-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR119
Measurement: EC50 = 553.25 nM (pChEMBL 6.260000228881836)
Descriptors: MW 452.29, ALogP 5.34, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG in HEK293 cells assessed as effect on QT interval
Measurement: IC50 = 92100 nM (pChEMBL 4.039999961853027)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): O[C@H]1CC[C@H](c2n[nH]cc2-c2ccnc(NC3CCCC3)n2)CC1
InChIKey: JCJAEEODSKNKTC-MQMHXKEQSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of SAPK2b
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 327.43, ALogP 3.24, HBA 5, HBD 3, PSA 86.72, QED 0.8
Compound (SMILES): CCCN1CCC(COc2nc3scc(C)c3n3cccc23)CC1
InChIKey: FZGWDCDUMFWUEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human recombinant 5HT3 receptor
Measurement: IC50 = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 343.5, ALogP 4.36, HBA 5, HBD 0, PSA 29.77, QED 0.69