lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)cc1
InChIKey: XZFIFPBHHNPPKV-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 441.4, ALogP 3.79, HBA 6, HBD 1, PSA 48.83, QED 0.73
Compound (SMILES): COc1cccc(N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)c1
InChIKey: KJECTNAPFUILOJ-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 441.4, ALogP 3.79, HBA 6, HBD 1, PSA 48.83, QED 0.73
Compound (SMILES): N#CC1(c2ccccc2)CCN(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)CC1
InChIKey: PCVPLEQSYZOFBK-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 435.39, ALogP 4.52, HBA 5, HBD 1, PSA 60.15, QED 0.72
Compound (SMILES): O=C(O)C1(c2ccccc2)CCN(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)CC1
InChIKey: CEPOTAVMJPGGCP-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 454.39, ALogP 4.08, HBA 5, HBD 2, PSA 73.66, QED 0.68
Compound (SMILES): Nc1ccc2c(c1)C(c1ccccc1Cl)=Nc1c[nH]nc1N2
InChIKey: LRLOMPHFTKHYKN-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 309.76, ALogP 3.87, HBA 4, HBD 3, PSA 79.09, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(c1ccccc1Cl)=Nc1c[nH]nc1N2
InChIKey: SVZUZSDHGKVQNU-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 351.8, ALogP 4.25, HBA 4, HBD 3, PSA 82.17, QED 0.5
Compound (SMILES): Oc1cccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1
InChIKey: OBNBHAGRBKUSPV-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as cyclic AMP formation by HTRF assay
Measurement: EC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 476.6, ALogP 4.06, HBA 8, HBD 3, PSA 90.74, QED 0.35
Compound (SMILES): Oc1ccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1
InChIKey: AXDLDTSPXTUODG-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as cyclic AMP formation by HTRF assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 476.6, ALogP 4.06, HBA 8, HBD 3, PSA 90.74, QED 0.35
Compound (SMILES): OC(CNC1CCN(c2ncnc3scc(-c4ccc(F)cc4)c23)CC1)COc1ccccc1
InChIKey: VPFPAAWUHMKSMF-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as cyclic AMP formation by HTRF assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 478.59, ALogP 4.5, HBA 7, HBD 2, PSA 70.51, QED 0.39
Compound (SMILES): Oc1ccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccc(F)cc5)c34)CC2)cc1
InChIKey: JJOCETMXNTXDBF-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as cyclic AMP formation by HTRF assay
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 494.59, ALogP 4.2, HBA 8, HBD 3, PSA 90.74, QED 0.34
Compound (SMILES): CCCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12
InChIKey: XWOCGCUYJMJYHX-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 479.58, ALogP 4.53, HBA 8, HBD 0, PSA 82.37, QED 0.42
Compound (SMILES): CCCCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12
InChIKey: LAAVMNDRWKHIJC-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 493.6, ALogP 4.92, HBA 8, HBD 0, PSA 82.37, QED 0.29
Compound (SMILES): CCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(C3CCCC3)cc(N3CCOCC3)nn12
InChIKey: XDVGOTSZLWMOEJ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 457.57, ALogP 4.13, HBA 8, HBD 0, PSA 82.37, QED 0.55
Compound (SMILES): CCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(C3CCCCC3)cc(N3CCOCC3)nn12
InChIKey: CQEJKXLWCHFUJP-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 471.6, ALogP 4.52, HBA 8, HBD 0, PSA 82.37, QED 0.52
Compound (SMILES): O=C1Nc2ccc(F)cc2/C1=C/c1cc(F)c2cccccc1-2
InChIKey: UAPISUASGFYDRE-PXNMLYILSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by time resolved fluorescence method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 307.3, ALogP 4.56, HBA 1, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1ccc3cccccc1-3)C(=O)N2
InChIKey: XIEWBCOXJCLOQY-UNOMPAQXSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by time resolved fluorescence method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.45, ALogP 3.53, HBA 3, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): COc1ccc(Nc2nc(-c3ccn(C)n3)cn3ccnc23)cc1
InChIKey: QSLPGSHFQOUVJX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human aurora A
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 320.36, ALogP 2.88, HBA 7, HBD 1, PSA 69.27, QED 0.63
Compound (SMILES): Cc1nc(C)c(-c2nnc(SCCCN3CCC4CC4(c4ccc(C(F)(F)F)cc4)CC3)n2C)o1
InChIKey: RLDHKTIILVTVIL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 505.61, ALogP 5.64, HBA 7, HBD 0, PSA 59.98, QED 0.31
Compound (SMILES): Cc1nc(C)c(-c2nnc(SCCCN3CCC4CC4(c4ccc(C(F)(F)F)cc4)CC3)n2C)s1
InChIKey: HIVHEOCGLZASLB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 521.68, ALogP 6.11, HBA 7, HBD 0, PSA 46.84, QED 0.28
Compound (SMILES): Cc1ccc(C)c(C(=O)CCCN2CCC(O)(c3cc(C)ccc3C)CC2)c1
InChIKey: YHNXVNWEANWEHW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in pig striatal membranes
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 379.54, ALogP 4.87, HBA 3, HBD 1, PSA 40.54, QED 0.73
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)cc1C(=O)NCC#N
InChIKey: AUISCILDAZIGDV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to full-length GST-tagged p38alpha by surface plasmon resonance assay
Measurement: Kd = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 480.57, ALogP 5.53, HBA 5, HBD 3, PSA 111.84, QED 0.33
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)cc1C(=O)NCCCO
InChIKey: KJAIEXOWJNAPLS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to full-length GST-tagged p38alpha after 2.5 hrs by TR-FRET competition binding assay
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 499.62, ALogP 5.39, HBA 5, HBD 4, PSA 108.28, QED 0.26
Compound (SMILES): Oc1ccc(/C=N/Nc2nc3ccccc3nc2Cc2ccccc2)cc1
InChIKey: CCHUBZZZUSEZDY-HZHRSRAPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA by spectrophotometry
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 354.41, ALogP 4.37, HBA 5, HBD 2, PSA 70.4, QED 0.41
Compound (SMILES): CN(C)c1ccc(/C=N/Nc2nc3ccccc3nc2Cc2ccccc2)cc1
InChIKey: JCGMISOQLDHCLO-KOEQRZSOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA by spectrophotometry
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 381.48, ALogP 4.73, HBA 5, HBD 1, PSA 53.41, QED 0.39
Compound (SMILES): C1CCN(CCCOc2nc3c(s2)CN(CCCN2CCCCC2)CC3)CC1
InChIKey: SYMZYURRALQTPH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 406.64, ALogP 3.63, HBA 6, HBD 0, PSA 31.84, QED 0.58
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc2c(Br)cc(N3CCOCC3)cn2c(=O)c1O
InChIKey: HOODXRHLGKXOKI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-strand transfer
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 477.29, ALogP 2.07, HBA 7, HBD 2, PSA 96.17, QED 0.6
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc2c(Cl)cc(N3CCOCC3)cn2c(=O)c1O
InChIKey: ISTSAPNDYCXGDZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-strand transfer
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 432.84, ALogP 1.96, HBA 7, HBD 2, PSA 96.17, QED 0.65
Compound (SMILES): Cc1cccc(CN2[C@@H]3CC[C@H]2C[C@H](Oc2cccc(C(N)=O)c2)C3)c1
InChIKey: BFTJQHWCWUZADH-CEQLMSFQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 350.46, ALogP 3.67, HBA 3, HBD 1, PSA 55.56, QED 0.9
Compound (SMILES): Cc1ccccc1CN1[C@@H]2CC[C@H]1C[C@H](Oc1cccc(C(N)=O)c1)C2
InChIKey: IQNJFMKUOZAASF-CEQLMSFQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 350.46, ALogP 3.67, HBA 3, HBD 1, PSA 55.56, QED 0.9
Compound (SMILES): O=c1c(O)c(-c2nc(Cc3ccc(F)cc3)no2)nc2ccc(N3CCOCC3)cn12
InChIKey: LMFXUCGWPKVUKM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated 3'-processing and strand transfer activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.4, ALogP 2.02, HBA 9, HBD 1, PSA 105.99, QED 0.53
Compound (SMILES): COC(=O)Cc1ccccc1-c1ccc(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(C)c1
InChIKey: COEFPCKSMNXHEU-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in phosphate buffer
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 592.56, ALogP 7.74, HBA 5, HBD 1, PSA 70.78, QED 0.13
Compound (SMILES): COc1ccc(Nc2c(-c3ccc(F)c(F)c3)c(C)nn2-c2ccccc2C)c(C(=O)O)c1
InChIKey: FFLYKJNMOJIBTO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor by cAMP assay
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 449.46, ALogP 5.88, HBA 5, HBD 2, PSA 76.38, QED 0.38
Compound (SMILES): COc1ccc(-c2c(C)nn(-c3ccccc3C)c2Nc2ccc(OC)cc2C(=O)O)cc1
InChIKey: AKFTWGIHLCFSSO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor by cAMP assay
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 443.5, ALogP 5.62, HBA 6, HBD 2, PSA 85.61, QED 0.39
Compound (SMILES): CCCCSc1nnc2c(n1)O[C@@H](c1ccsc1)N(C(C)=O)c1ccccc1-2
InChIKey: ZJXHYQHTAACYPO-IBGZPJMESA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 412.54, ALogP 4.94, HBA 7, HBD 0, PSA 68.21, QED 0.44
Compound (SMILES): CCCCSc1nnc2c(n1)O[C@@H](c1cccc(C)n1)N(C(C)=O)c1ccccc1-2
InChIKey: LXQOCQRNDBICML-NRFANRHFSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 421.53, ALogP 4.58, HBA 7, HBD 0, PSA 81.1, QED 0.44
Compound (SMILES): CCCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccc(C(=O)OC)cc1
InChIKey: SXBCFJNFGAZFTG-NRFANRHFSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 450.52, ALogP 4.27, HBA 8, HBD 0, PSA 94.51, QED 0.42
Compound (SMILES): C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OCC)c(OC)c1)N(C(C)=O)c1ccccc1-2
InChIKey: TXDHEZSMGNAMFC-QHCPKHFHSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 464.55, ALogP 4.67, HBA 8, HBD 0, PSA 86.67, QED 0.37
Compound (SMILES): C=CCSc1nnc2c(n1)O[C@@H](c1sccc1C)N(C(C)=O)c1ccccc1-2
InChIKey: LMSTWMVSYQZMFT-IBGZPJMESA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 410.52, ALogP 4.63, HBA 7, HBD 0, PSA 68.21, QED 0.46
Compound (SMILES): CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1cc2c(cc1Cl)OCO2
InChIKey: DYITVNUDLOBHMJ-FQEVSTJZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 456.91, ALogP 4.48, HBA 8, HBD 0, PSA 86.67, QED 0.53
Compound (SMILES): CCCNc1ncc(-c2cc(-c3ccccc3F)nc(N)n2)s1
InChIKey: RZZSNJOJUZDASK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of bacterially expressed activated p38alpha pre-incubated 10 mins measured after 45 mins by scintillation counting
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 329.4, ALogP 3.81, HBA 6, HBD 2, PSA 76.72, QED 0.74
Compound (SMILES): CCCNc1ncc(-c2cc(-c3ccccc3F)nc(C)n2)s1
InChIKey: VLDIADAEDWRTJK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of bacterially expressed activated p38alpha pre-incubated 10 mins measured after 45 mins by scintillation counting
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 328.42, ALogP 4.54, HBA 5, HBD 1, PSA 50.7, QED 0.75
Compound (SMILES): CCCNc1ncc(-c2cc(-c3ccccc3F)nc(C3CC3)n2)s1
InChIKey: DNUROYISATUQEV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of bacterially expressed activated p38alpha pre-incubated 10 mins measured after 45 mins by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 354.45, ALogP 5.11, HBA 5, HBD 1, PSA 50.7, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4CCC3COC4)n2)cc1
InChIKey: JDISKXJUJCCGMT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 487.56, ALogP 3.39, HBA 8, HBD 2, PSA 104.74, QED 0.56
Compound (SMILES): CCNC(=O)c1ccc2c(c1)CCN2C(=S)NN/C(C)=C1\C(=O)N(c2ccc(C)c(C)c2)N=C1C
InChIKey: PUEZQFVXWUGNLH-QJOMJCCJSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Inhibition of human TPOR expressed in human BaF3 cells
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 490.63, ALogP 3.49, HBA 5, HBD 3, PSA 89.07, QED 0.34
Compound (SMILES): CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C(/C)NNC(=O)N1CCc2cc(C(=O)O)ccc21
InChIKey: QEALRNYJQFKVHJ-QNGOZBTKSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Inhibition of human TPOR expressed in human BaF3 cells
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 447.5, ALogP 3.28, HBA 5, HBD 3, PSA 114.34, QED 0.49
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3[C@@H](C)CNC2=O)CC1
InChIKey: JGXUYJUQTMMZNX-AWEZNQCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 341.46, ALogP 3.2, HBA 4, HBD 1, PSA 46.5, QED 0.93
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3C[C@@H](C)N(CC3CC3)C2=O)CC1
InChIKey: MYTSILBAQHYOET-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-RAMH from human histamine H3 receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 395.55, ALogP 4.15, HBA 4, HBD 0, PSA 37.71, QED 0.76
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5c4CCOC5)CC3)cc21
InChIKey: YIIGKFOFBJECPD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 1.99 nM (pChEMBL 8.699999809265137)
Descriptors: MW 421.54, ALogP 2.98, HBA 5, HBD 1, PSA 54.04, QED 0.7
Compound (SMILES): O=C1NCc2ccc(OCCCN3CCN(c4cccc5ccccc45)CC3)c(F)c21
InChIKey: QCTMCGZINYAROF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor expressed in HeLa cells by scintillation proximity assay
Measurement: Ki = 0.128 nM (pChEMBL 9.890000343322754)
Descriptors: MW 419.5, ALogP 3.81, HBA 4, HBD 1, PSA 44.81, QED 0.62
Compound (SMILES): Cc1cc2c(cc1OCCCN1CCN(c3cccc4cccc(F)c34)CC1)C(=O)NC2
InChIKey: HNWDHNRLIUTHEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor expressed in HeLa cells by scintillation proximity assay
Measurement: Ki = 1.44 nM (pChEMBL 8.84000015258789)
Descriptors: MW 433.53, ALogP 4.12, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): Cc1cc2c(cc1OCCCCN1CCN(c3cccc4cccc(F)c34)CC1)C(=O)NC2
InChIKey: LBBDMGBKCDPMSN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 2.34 nM (pChEMBL 8.630000114440918)
Descriptors: MW 447.55, ALogP 4.51, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Oc3ccccn3)cc2)c2ccc(OC(F)(F)F)cc21
InChIKey: NFOKHFBCWXGYNA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulation of muscarinic M5 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 414.34, ALogP 4.5, HBA 5, HBD 0, PSA 68.73, QED 0.58
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Oc3cccc(F)n3)cc2)c2ccc(OC(F)(F)F)cc21
InChIKey: RUQIIZGSRSUFTC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulation of muscarinic M5 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 432.33, ALogP 4.64, HBA 5, HBD 0, PSA 68.73, QED 0.33
Compound (SMILES): CCCCCCCCn1cc(CC(N)=O)c2ccccc21
InChIKey: FEQUBCIBSKCHNA-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant ICMT expressed in Sf9 cells using [3H] AdoMet after 20 mins by scintillation counting
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 286.42, ALogP 4.03, HBA 2, HBD 1, PSA 48.02, QED 0.7
Compound (SMILES): CCCCCCCCn1cc(CC(N)=O)c2cc(F)ccc21
InChIKey: FMIHEWLNGHGKDO-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant ICMT expressed in Sf9 cells using [3H] AdoMet after 20 mins by scintillation counting
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 304.41, ALogP 4.17, HBA 2, HBD 1, PSA 48.02, QED 0.69
Compound (SMILES): CCCCCCCCn1cc(CN(CC)CC)c2cc(F)ccc21
InChIKey: SSNMQSSXTMNMQL-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant ICMT expressed in Sf9 cells using [3H] AdoMet after 20 mins by scintillation counting
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 332.51, ALogP 5.98, HBA 2, HBD 0, PSA 8.17, QED 0.46
Compound (SMILES): CCN(CC)Cc1cn(CC=C(C)C)c2ccc(F)cc12
InChIKey: NLMVYAVSGYCVBC-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant ICMT expressed in Sf9 cells using [3H] AdoMet after 20 mins by scintillation counting
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 288.41, ALogP 4.59, HBA 2, HBD 0, PSA 8.17, QED 0.71
Compound (SMILES): N=C(N)NCCc1cn(CC(=O)N[C@@H](C(=O)O)c2ccccc2)nn1
InChIKey: DNENLTQUXFRGJA-CYBMUJFWSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta3
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 345.36, ALogP -0.75, HBA 6, HBD 5, PSA 159.01, QED 0.31
Compound (SMILES): N=C(N)NCCCc1cn(CC(=O)N[C@@H](C(=O)O)c2ccccc2)nn1
InChIKey: AEKLXAWPQXZUFR-CQSZACIVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta3
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 359.39, ALogP -0.36, HBA 6, HBD 5, PSA 159.01, QED 0.23
Compound (SMILES): N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3ccc(-c4ccccc4)cc23)CC1
InChIKey: CEDTYXKBYYSJLX-XMMPIXPASA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 471.99, ALogP 4.17, HBA 5, HBD 1, PSA 75.35, QED 0.47
Compound (SMILES): CC(C)(C)c1ccc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c2c1
InChIKey: ZKOZGMORPPVXJB-OAQYLSRUSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 452, ALogP 3.8, HBA 5, HBD 1, PSA 75.35, QED 0.65
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccc3c(c2)OCO3)CC1
InChIKey: HHAWKFZAWJQANW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 319.36, ALogP 1.94, HBA 4, HBD 2, PSA 79.9, QED 0.89
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2cc(OC)c(OC)c(OC)c2)CC1
InChIKey: YMDWTTKRMUCZQB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Fluorescent Based Assay: IC50 values were determined using a sensitive fluorescent based assay (Anal. Biochem. 2005, 343, 66-75). Cyano(2-methoxynaphthalen-6-yl)methyl trans-(3-phenyl-oxyran-2-yl)methyl carbonate (CMNPC) was used as the fluorescent substrate. Human sEH (1 nM) or murine sEH (1 nM) was incubated with the inhibitor for 5 min in pH 7.0 Bis-Tris/HCl buffer (25 mM) containing 0.1 mg/mL of BSA at 30° C. prior to substrate introduction ([S]=5 μM). Activity was determined by monitoring the appearance of 6-methoxy-2-naphthaldehyde over 10 minutes by fluorescence detection with an excitation wavelength of 330 nm and an emission wavelength of 465 nm.
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.43, ALogP 2.23, HBA 5, HBD 2, PSA 89.13, QED 0.81
Compound (SMILES): CCCCN1CCC(COC(=O)c2ccc(N)c3c2OCCO3)CC1
InChIKey: LTSRVCVMUIEULO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4 receptor expressed in HEK293 cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 348.44, ALogP 2.71, HBA 6, HBD 1, PSA 74.02, QED 0.63
Compound (SMILES): O=C1O[C@]2(CC[C@H](CNc3ccc(-c4ccccc4F)nn3)CC2)CN1c1ccccn1
InChIKey: BYWYZNWKQNNHKX-WVQHILGCSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor
Measurement: Ki = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 433.49, ALogP 4.68, HBA 6, HBD 1, PSA 80.24, QED 0.63
Compound (SMILES): O=C1O[C@]2(CC[C@H](CNc3cnc(-c4ccccc4F)cn3)CC2)CN1c1ccccn1
InChIKey: WFZNQFDFYRPLBD-WVQHILGCSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor
Measurement: Ki = 0.02512 nM (pChEMBL 10.600000381469727)
Descriptors: MW 433.49, ALogP 4.68, HBA 6, HBD 1, PSA 80.24, QED 0.63
Compound (SMILES): C[C@H](NC(=O)c1cc2[nH]nc(NC(=O)c3ccc(N4CCOCC4)cc3)c2s1)c1ccccc1
InChIKey: IUPILHVNVACNFX-INIZCTEOSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AurA
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 475.57, ALogP 4.2, HBA 6, HBD 3, PSA 99.35, QED 0.39
Compound (SMILES): CCCNc1c2c(nc3ccc(OC)cc13)CCCC2.Cl
InChIKey: NZCRVRLOUKICBC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 270.38, ALogP 3.94, HBA 3, HBD 1, PSA 34.15, QED 0.91
Compound (SMILES): CCNc1c2c(nc3ccc(OC)cc13)CCCC2.Cl
InChIKey: AXSMBWVHTHMRRT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 256.35, ALogP 3.55, HBA 3, HBD 1, PSA 34.15, QED 0.91
Compound (SMILES): CN1CCN([C@H]2CC[C@H](n3nc(-c4ccc(Nc5nc6cccc(Cl)c6o5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: DLQXAWIVHRHOQT-MEMLXQNLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in human MIAPaCa cells by ELISA
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 558.09, ALogP 5.34, HBA 10, HBD 2, PSA 114.16, QED 0.3
Compound (SMILES): Cc1nc(C)c(CN(CCN(Cc2cncn2C)c2ccc(C#N)cc2)S(=O)(=O)c2cn(C)cn2)s1
InChIKey: LKYOQEIVVIUESZ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 524.68, ALogP 3, HBA 10, HBD 0, PSA 112.94, QED 0.31
Compound (SMILES): Cc1c(CN(CCN(Cc2cncn2C)c2ccc(C#N)cc2)S(=O)(=O)c2cn(C)cn2)cnn1C
InChIKey: KEGHPGKHVUQAID-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 507.62, ALogP 1.96, HBA 10, HBD 0, PSA 117.87, QED 0.32
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(NS(C)(=O)=O)cc(C(C)(C)C)c2)CCCCC1
InChIKey: FNQGRLXOQONVJG-RRPNLBNLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 565.73, ALogP 4.49, HBA 5, HBD 4, PSA 107.53, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cnn(CC(C)(C)C)c2)CC1
InChIKey: VGPRQBUXKLBDJH-LEWJYISDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 434.53, ALogP 2.89, HBA 5, HBD 3, PSA 79.18, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2ccn(CC(C)(C)C)n2)CC1
InChIKey: QGQLMQKKRGXLTO-VQTJNVASSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 434.53, ALogP 2.89, HBA 5, HBD 3, PSA 79.18, QED 0.57
Compound (SMILES): C[C@@H]1C[C@@](C)(CCCCCCCCCCCCc2ccccc2)OC1=O
InChIKey: FAIZHPBXQAJJPL-ZJSXRUAMSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Transactivation of mouse PPARalpha expressed in CV1 cells
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 358.57, ALogP 6.86, HBA 2, HBD 0, PSA 26.3, QED 0.28
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(Br)cc1
InChIKey: RPYCUDHNQUMCME-RBUKOAKNSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Binding affinity to Lymnaea stagnalis His6-AChBP expressed in Bac-to-Bac baculovirus expression system by surface plasmon resonance biosensor assay
Measurement: Kd = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 400.32, ALogP 3.28, HBA 3, HBD 1, PSA 45.23, QED 0.86
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2ccccc2o1
InChIKey: OXKRFEWMSWPKKV-GHTZIAJQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity to alpha7 nAChR in rat hippocampal membranes
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 361.45, ALogP 3.26, HBA 4, HBD 1, PSA 58.37, QED 0.77
Compound (SMILES): OCCn1ncc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc21
InChIKey: QQDDFQKWZHOVDY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of Bcr-Abl T315I mutant in mouse BA/F3 cells assessed as cell growth inhibition
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.28, ALogP 2.46, HBA 7, HBD 2, PSA 85.09, QED 0.74
Compound (SMILES): Cc1cc(C#N)cc(Cl)c1Oc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1Br
InChIKey: ABGHEVXZRVAYSV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase by SPA heteropolymeric assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 541.84, ALogP 5.04, HBA 7, HBD 2, PSA 117.16, QED 0.45
Compound (SMILES): Cc1cc(C#N)cc(Cl)c1Oc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1Cl
InChIKey: YMAMZOHSCXVQEM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase by SPA heteropolymeric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 497.39, ALogP 4.94, HBA 7, HBD 2, PSA 117.16, QED 0.5
Compound (SMILES): OC(c1cnc(N2CCN(c3cccc(Cl)c3)CC2)s1)(C(F)(F)F)C(F)(F)F
InChIKey: SAWDHXHDUWKJIJ-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 445.82, ALogP 4.44, HBA 5, HBD 1, PSA 39.6, QED 0.71
Compound (SMILES): OC(c1cnc(N2CCN(c3cccc(F)c3)CC2)s1)(C(F)(F)F)C(F)(F)F
InChIKey: OZZNNMJOLOZBCJ-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 429.36, ALogP 3.92, HBA 5, HBD 1, PSA 39.6, QED 0.75
Compound (SMILES): NC(=O)C1(c2ccccc2)CCN(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)CC1
InChIKey: RDLYYFLHBTZARE-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 453.41, ALogP 3.48, HBA 5, HBD 2, PSA 79.45, QED 0.7
Compound (SMILES): CNC(=O)C1(c2ccccc2)CCN(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)CC1
InChIKey: TUTLIAQQHVREMJ-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 467.44, ALogP 3.74, HBA 5, HBD 2, PSA 65.46, QED 0.67
Compound (SMILES): COc1ccccc1OCC(O)CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: SOHSSKABZVMGBU-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as cyclic AMP formation by HTRF assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 490.63, ALogP 4.37, HBA 8, HBD 2, PSA 79.74, QED 0.36
Compound (SMILES): COc1cccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1
InChIKey: LBELPNBKSBOXOB-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as cyclic AMP formation by HTRF assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 490.63, ALogP 4.37, HBA 8, HBD 2, PSA 79.74, QED 0.36
Compound (SMILES): OC(CNC1CCN(c2ncnc3scc(-c4cccs4)c23)CC1)COc1ccccc1
InChIKey: PPXVGKZIQVRGBY-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as cyclic AMP formation by HTRF assay
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 466.63, ALogP 4.42, HBA 8, HBD 2, PSA 70.51, QED 0.4
Compound (SMILES): Oc1ccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5cccs5)c34)CC2)cc1
InChIKey: CWZMHDVAIXMPTQ-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as cyclic AMP formation by HTRF assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 482.63, ALogP 4.12, HBA 9, HBD 3, PSA 90.74, QED 0.35
Compound (SMILES): CCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1C1CC1
InChIKey: WKFNKZVBRMRQHA-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 463.53, ALogP 4.07, HBA 8, HBD 0, PSA 82.37, QED 0.49
Compound (SMILES): CCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1C1CCC1
InChIKey: MRUOMBUQJJZSEI-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 477.56, ALogP 4.46, HBA 8, HBD 0, PSA 82.37, QED 0.46
Compound (SMILES): CCCc1c(-c2nc(C)no2)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12
InChIKey: JGHKXIRPPMYMFS-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 475.55, ALogP 4.33, HBA 9, HBD 0, PSA 94.99, QED 0.36
Compound (SMILES): CCCc1c(-c2nc(CC)no2)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12
InChIKey: AXXYDSCRIWTNFD-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 489.58, ALogP 4.58, HBA 9, HBD 0, PSA 94.99, QED 0.33
Compound (SMILES): Cc1cc(/C=C2\C(=O)Nc3ccc(F)cc32)c2ccccc(OCCCN3CCOCC3)c1-2
InChIKey: NQGAFRZACOXEPU-KQWNVCNZSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by time resolved fluorescence method
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 446.52, ALogP 4.83, HBA 4, HBD 1, PSA 50.8, QED 0.44
Compound (SMILES): COc1ccc(Nc2nc(-c3cccc(N)c3)cn3ccnc23)cc1
InChIKey: CZCFVUASEDHTAW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human aurora A
Measurement: IC50 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 331.38, ALogP 3.73, HBA 6, HBD 2, PSA 77.47, QED 0.56
Compound (SMILES): Cn1c(SCCCN2CCC3CC3(c3ccc(C(F)(F)F)cc3)CC2)nnc1-c1ccnnc1
InChIKey: AYDQEBMCUGUQLW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 488.58, ALogP 4.83, HBA 7, HBD 0, PSA 59.73, QED 0.35
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN[C@@H]2CC[C@]3(c4ccc(C(F)(F)F)cc4)CC23)n1C
InChIKey: VTGDLGOSPAKXEA-WMISUKIASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 477.56, ALogP 4.99, HBA 7, HBD 1, PSA 68.77, QED 0.36
Compound (SMILES): O=C(CCCN1CCN(c2cc3ccc2CCc2ccc(cc2)CC3)CC1)c1ccc(F)cc1
InChIKey: FMZYTGKVWBHUEI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in pig striatal membranes
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 456.61, ALogP 5.49, HBA 3, HBD 0, PSA 23.55, QED 0.46
Compound (SMILES): Cc1ccc(C)c(N2CCN(CCCC(=O)c3ccc(F)cc3)CC2)c1
InChIKey: YJHBORBWSSPLGN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in pig striatal membranes
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 354.47, ALogP 4.23, HBA 3, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)cc1C(=O)NCCCN1CCCC1
InChIKey: SCIXAOGWSHBJKV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to full-length GST-tagged p38alpha after 2.5 hrs by TR-FRET competition binding assay
Measurement: Ki = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 552.72, ALogP 6.49, HBA 5, HBD 3, PSA 91.29, QED 0.22
Compound (SMILES): C/C(=N\Nc1nc2ccccc2nc1Cc1ccccc1)c1ccccn1
InChIKey: XRIQPROJKYERMI-WGOQTCKBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA by spectrophotometry
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 353.43, ALogP 4.45, HBA 5, HBD 1, PSA 63.06, QED 0.43
Compound (SMILES): C/C(=N\Nc1nc2ccccc2nc1Cc1ccccc1)c1cccs1
InChIKey: GWJRUSLURZSEHA-BUVRLJJBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA by spectrophotometry
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 358.47, ALogP 5.12, HBA 5, HBD 1, PSA 50.17, QED 0.4
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc2c(N3CCCS3(=O)=O)cc(N3CCOCC3)cn2c(=O)c1O
InChIKey: YYNXNFLCDMNHNK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-strand transfer
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 517.54, ALogP 0.85, HBA 9, HBD 2, PSA 133.55, QED 0.51
Compound (SMILES): O=C(NCc1cc(Cl)cc(Cl)c1)c1nc2c(N3CCCS3(=O)=O)cc(N3CCOCC3)cn2c(=O)c1O
InChIKey: XGVPVFITNZBZQA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-strand transfer
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 568.44, ALogP 2.01, HBA 9, HBD 2, PSA 133.55, QED 0.48
Compound (SMILES): NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccncc2)c1
InChIKey: JZADUPQYVWWLBA-IZZQQSIFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 337.42, ALogP 2.75, HBA 4, HBD 1, PSA 68.45, QED 0.91
Compound (SMILES): NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2cccnc2)c1
InChIKey: NEVDMWBUYBQSHQ-IZZQQSIFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 337.42, ALogP 2.75, HBA 4, HBD 1, PSA 68.45, QED 0.91
Compound (SMILES): O=c1c(O)c(-c2ncc(Cc3ccc(F)cc3)o2)nc2ccc(N3CCOCC3)cn12
InChIKey: IWCWKCQZYGDXFZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated 3'-processing and strand transfer activity
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 422.42, ALogP 2.62, HBA 8, HBD 1, PSA 93.1, QED 0.54
Compound (SMILES): O=c1c(O)c(-c2ncc(Cc3ccc(F)cc3)[nH]2)nc2ccc(N3CCOCC3)cn12
InChIKey: XEYPVNLDIUAZEN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated 3'-processing and strand transfer activity
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 421.43, ALogP 2.36, HBA 7, HBD 2, PSA 95.75, QED 0.53
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc(CC(CN)c3ccc(-c4ccccc4CCC#N)cc3C)cc2)c(Cl)c1
InChIKey: JRZLXZXPAQSKGI-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in phosphate buffer
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 573.56, ALogP 8.48, HBA 4, HBD 1, PSA 68.27, QED 0.17
Compound (SMILES): COc1ccc(Nc2c(-c3ccc(OC)c(OC)c3)c(C)nn2-c2ccccc2C)c(C(=O)O)c1
InChIKey: SAFZBIISIBSLCU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor by cAMP assay
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 473.53, ALogP 5.62, HBA 7, HBD 2, PSA 94.84, QED 0.34
Compound (SMILES): COc1ccc(Nc2c(-c3ccc4c(c3)OCO4)c(C)nn2-c2ccccc2C)c(C(=O)O)c1
InChIKey: JQCWRBJAPKWIEW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor by cAMP assay
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 457.49, ALogP 5.34, HBA 7, HBD 2, PSA 94.84, QED 0.4
Compound (SMILES): CCSc1nnc2c(n1)O[C@@H](c1ccccc1F)N(C(C)=O)c1ccccc1-2
InChIKey: GRAWDKGZKRRKRG-IBGZPJMESA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 396.45, ALogP 4.23, HBA 6, HBD 0, PSA 68.21, QED 0.62
Compound (SMILES): C=CCSc1nnc2c(n1)O[C@@H](/C=C/c1cccs1)N(C(C)=O)c1ccccc1-2
InChIKey: KMIQLXSDVVOYEF-ZGKFYVQTSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 422.54, ALogP 4.66, HBA 7, HBD 0, PSA 68.21, QED 0.44
Compound (SMILES): C=CCSc1nnc2c(n1)O[C@@H](c1cc(Br)c(OC(C)=O)c(OC)c1)N(C(C)=O)c1ccccc1-2
InChIKey: XPJVXHYKLVIERN-QHCPKHFHSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 557.43, ALogP 4.96, HBA 9, HBD 0, PSA 103.74, QED 0.18
Compound (SMILES): CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccco1
InChIKey: GAIBFHSIKMXJJQ-KRWDZBQOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 368.42, ALogP 3.69, HBA 7, HBD 0, PSA 81.35, QED 0.65
Compound (SMILES): CSc1nnc2c(n1)O[C@@H](c1cccc(OCc3ccccc3)c1)N(C(C)=O)c1ccccc1-2
InChIKey: NRDJGCXUQAYXEJ-VWLOTQADSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 470.55, ALogP 5.28, HBA 7, HBD 0, PSA 77.44, QED 0.37
Compound (SMILES): CCCSc1nnc2c(n1)O[C@@H](c1ccccc1F)N(C(=O)CC)c1ccccc1-2
InChIKey: RTCJOKLOMQXODL-NRFANRHFSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 424.5, ALogP 5.01, HBA 6, HBD 0, PSA 68.21, QED 0.54
Compound (SMILES): CCCNc1ncc(-c2ccnc(-c3ccccc3F)n2)s1
InChIKey: PBYLFQGTWQDPPW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of bacterially expressed activated p38alpha pre-incubated 10 mins measured after 45 mins by scintillation counting
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 314.39, ALogP 4.23, HBA 5, HBD 1, PSA 50.7, QED 0.77
Compound (SMILES): CCCNc1ncc(-c2ccnc(-c3ccccn3)n2)s1
InChIKey: HXKNDDUSBPXWJF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of bacterially expressed activated p38alpha pre-incubated 10 mins measured after 45 mins by scintillation counting
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 297.39, ALogP 3.48, HBA 6, HBD 1, PSA 63.59, QED 0.78