lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc2c(/C=C/C(=O)c3cc(Br)cc(C(=O)O)c3O)cccc12
InChIKey: MDFNJCSFLCPRHL-CMDGGOBGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 427.25, ALogP 4.91, HBA 4, HBD 2, PSA 83.83, QED 0.45
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2ccc3sccc3c2)c1O
InChIKey: IHVVWEAIYNLJHI-HNQUOIGGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 403.25, ALogP 4.96, HBA 4, HBD 2, PSA 74.6, QED 0.48
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2ccccc2-c2ccco2)c1O
InChIKey: AKBHUVPNOOVSQX-BQYQJAHWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.22, ALogP 5.01, HBA 4, HBD 2, PSA 87.74, QED 0.45
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2cc3c(cc2Cl)OCO3)c1O
InChIKey: IXVWHLUCNRKZMS-OWOJBTEDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 425.62, ALogP 4.13, HBA 5, HBD 2, PSA 93.06, QED 0.57
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2cccc(OC(F)(F)F)c2)c1O
InChIKey: CRZJOWGXXWBYFY-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 52480.75 nM (pChEMBL 4.28000020980835)
Descriptors: MW 431.16, ALogP 4.65, HBA 4, HBD 2, PSA 83.83, QED 0.53
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1O
InChIKey: QEAMPCGWOPDNKU-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 392.16, ALogP 3.66, HBA 5, HBD 2, PSA 117.74, QED 0.35
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2cccc(Br)c2)c1O
InChIKey: KGKZSVBVXSAVOB-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 426.06, ALogP 4.51, HBA 3, HBD 2, PSA 74.6, QED 0.56
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)/C=C/c2cccc(F)c2)c1O
InChIKey: QRBVIAAIJJAJEM-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 365.15, ALogP 3.89, HBA 3, HBD 2, PSA 74.6, QED 0.64
Compound (SMILES): N#Cc1cc(Br)cc(C(=O)/C=C/c2c(Cl)ccc(Cl)c2Cl)c1O
InChIKey: PJRMHWGLCKKWNS-DAFODLJHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 431.5, ALogP 5.88, HBA 3, HBD 1, PSA 61.09, QED 0.37
Compound (SMILES): Cc1cc(C(=O)O)c(O)c(C(=O)/C=C/c2c(Cl)ccc(Cl)c2Cl)c1
InChIKey: DYUXXJFDJNQXEK-GORDUTHDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 385.63, ALogP 5.26, HBA 3, HBD 2, PSA 74.6, QED 0.43
Compound (SMILES): O=C(/C=C/c1cc(Br)cc([N+](=O)[O-])c1O)c1cc(Cl)cc(Cl)c1Cl
InChIKey: BKTJKHJOSQKWIJ-OWOJBTEDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 451.49, ALogP 5.92, HBA 4, HBD 1, PSA 80.44, QED 0.21
Compound (SMILES): O=C(/C=C/c1cc(Br)cc([N+](=O)[O-])c1O)c1c(Cl)ccc(Cl)c1Cl
InChIKey: ZDOFYOVXFIELGN-DAFODLJHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 451.49, ALogP 5.92, HBA 4, HBD 1, PSA 80.44, QED 0.21
Compound (SMILES): O=Cc1cc(Br)cc(C(=O)NCc2ccc(F)cc2)c1O
InChIKey: QFAUYKFXBSLALX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 352.16, ALogP 3.04, HBA 3, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): O=C(O)c1cc(F)cc(C(=O)CCc2cc(Cl)ccc2Cl)c1O
InChIKey: PTWPVFXDJUAKBE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 357.16, ALogP 4.35, HBA 3, HBD 2, PSA 74.6, QED 0.78
Compound (SMILES): O=C(O)c1cc(Br)cc(C(=O)NCc2ccc(F)cc2)c1O
InChIKey: FEYPDTLZCOGCCH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 368.16, ALogP 2.92, HBA 3, HBD 3, PSA 86.63, QED 0.77
Compound (SMILES): Cc1cccc(C(=O)NCc2ccc(F)cc2)c1O
InChIKey: VJKXNKDEIZSHEM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 259.28, ALogP 2.77, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cc(Br)ccc1O
InChIKey: CTMQJYBYUCFJGN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 324.15, ALogP 3.22, HBA 2, HBD 2, PSA 49.33, QED 0.91
Compound (SMILES): O=C(O)c1cccc(Nc2ccccc2)c1
InChIKey: RCHSJRJPIWLNPN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of AKR1C2 by fluorimetric method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 213.24, ALogP 3.13, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): O=C(O)c1ccc(Nc2ccccc2)cc1
InChIKey: DPAMLADQPZFXMD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of AKR1C2 by fluorimetric method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 213.24, ALogP 3.13, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): O=C(O)c1cccc(Nc2ccc([N+](=O)[O-])cc2)c1
InChIKey: YRZASYCIZSWCKB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of recombinant AKR1B1 assessed as NADP+ dependent reduction of DL-glyceraldehyde by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 258.23, ALogP 3.04, HBA 4, HBD 2, PSA 92.47, QED 0.65
Compound (SMILES): CC(=O)c1ccc(Nc2cccc(C(=O)O)c2)cc1
InChIKey: WVJCBUXADPESMP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of AKR1C2 by fluorimetric method
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 255.27, ALogP 3.33, HBA 3, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): O=C(O)c1cccc(Nc2ccc(C(F)(F)F)cc2)c1
InChIKey: MDZIRNPRVJEHHX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of AKR1C2 by fluorimetric method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 281.23, ALogP 4.15, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): O=C(O)c1cccc(Nc2ccc(Cl)cc2)c1
InChIKey: UPJCPFBYPSSQEM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of AKR1C2 by fluorimetric method
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 247.68, ALogP 3.78, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): O=C(O)c1cccc(Nc2ccc(Br)cc2)c1
InChIKey: QGRMQUFALFJLGQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of AKR1C2 by fluorimetric method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 292.13, ALogP 3.89, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): CC(C)(C)c1ccc(Nc2cccc(C(=O)O)c2)cc1
InChIKey: KMYHPILDAZPTQP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 39100 nM (pChEMBL 4.409999847412109)
Descriptors: MW 269.34, ALogP 4.43, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): COc1ccc(Nc2cccc(C(=O)O)c2)cc1
InChIKey: RAYGAWWVJQZVJA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of AKR1C2 by fluorimetric method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 243.26, ALogP 3.14, HBA 3, HBD 2, PSA 58.56, QED 0.87
Compound (SMILES): Cc1ccc(Nc2cccc(C(=O)O)c2)cc1
InChIKey: PFABVCLRTFWWEY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of AKR1C2 by fluorimetric method
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 227.26, ALogP 3.44, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): COCC(=O)N[C@H]1Cc2cc3c(c(c2)Cc2ccc(cc2)Oc2cccc(c2)CN(CCCN2CCN(CCCN)CC2)C1=O)OCOC3
InChIKey: FJGOVJXGOUSTAU-DHUJRADRSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alpha-MSH from human MC3 receptor expressed in BHK cells
Measurement: Ki = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 671.84, ALogP 3.31, HBA 9, HBD 2, PSA 118.83, QED 0.33
Compound (SMILES): COCC(=O)N[C@H]1Cc2ccc(OC)c(c2)Cc2ccc(cc2)Oc2cccc(c2)CN(CCCN2CCN(CCCN)CC2)C1=O
InChIKey: QXSMBSQHYONEJF-UMSFTDKQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alpha-MSH from human MC3 receptor expressed in BHK cells
Measurement: Ki = 1182 nM (pChEMBL 5.929999828338623)
Descriptors: MW 643.83, ALogP 3.45, HBA 8, HBD 2, PSA 109.6, QED 0.33
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc(CCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1
InChIKey: LTWASHNAFBXXCC-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Agonist activity at beta1 adrenoceptor in rat left atria assessed as induction of ionotropic effect
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.52, ALogP 3.74, HBA 5, HBD 6, PSA 126.48, QED 0.22
Compound (SMILES): O=C(NCc1ccccc1)Nc1cccc(CCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1
InChIKey: FNPVKSFPBMSPGW-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Agonist activity at beta1 adrenoceptor in rat left atria assessed as induction of ionotropic effect
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 472.55, ALogP 3.42, HBA 5, HBD 6, PSA 126.48, QED 0.21
Compound (SMILES): O=C(NCCc1ccccc1)Nc1cccc(CCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1
InChIKey: CMOUJJXISYBJJA-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Agonist activity at beta1 adrenoceptor in rat left atria assessed as induction of ionotropic effect
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.57, ALogP 3.46, HBA 5, HBD 6, PSA 126.48, QED 0.19
Compound (SMILES): O=C(NCCCc1ccccc1)Nc1cccc(CCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1
InChIKey: PVLWTNWXLAPXJE-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Agonist activity at beta1 adrenoceptor in rat left atria assessed as induction of ionotropic effect
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.6, ALogP 3.85, HBA 5, HBD 6, PSA 126.48, QED 0.17
Compound (SMILES): COc1ccccc1CNC(=O)Nc1cccc(CCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1
InChIKey: XPPGERQSEMHJHQ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Agonist activity at beta1 adrenoceptor in rat left atria assessed as induction of ionotropic effect
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 502.57, ALogP 3.43, HBA 6, HBD 6, PSA 135.71, QED 0.18
Compound (SMILES): O=C(NCc1ccc(F)cc1)Nc1cccc(CCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1
InChIKey: REXUUKCAGPTANY-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Agonist activity at beta1 adrenoceptor in rat left atria assessed as induction of ionotropic effect
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 490.54, ALogP 3.56, HBA 5, HBD 6, PSA 126.48, QED 0.2
Compound (SMILES): O=C(NCc1c(Cl)cccc1Cl)Nc1cccc(CCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1
InChIKey: AGRBGRIZVSNPBG-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Agonist activity at beta1 adrenoceptor in rat left atria assessed as induction of ionotropic effect
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 541.44, ALogP 4.73, HBA 5, HBD 6, PSA 126.48, QED 0.17
Compound (SMILES): O=C(Nc1cccc(CCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1)NC(c1ccccc1)c1ccccc1
InChIKey: RHAYOMZUUNTCTB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Agonist activity at beta1 adrenoceptor in rat left atria assessed as induction of ionotropic effect
Measurement: EC50 = 8890 nM (pChEMBL 5.050000190734863)
Descriptors: MW 548.64, ALogP 5.01, HBA 5, HBD 6, PSA 126.48, QED 0.14
Compound (SMILES): O=C(Nc1cccc(CCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1)Nc1ccccc1-c1ccccc1
InChIKey: XWOZZFOEVKMVJC-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Agonist activity at beta1 adrenoceptor in rat left atria assessed as induction of ionotropic effect
Measurement: EC50 = 5770 nM (pChEMBL 5.239999771118164)
Descriptors: MW 534.62, ALogP 5.41, HBA 5, HBD 6, PSA 126.48, QED 0.14
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)Nc1cccc(CCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1
InChIKey: SLSJSGIMTCBNJK-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Agonist activity at beta1 adrenoceptor in rat left atria assessed as induction of ionotropic effect
Measurement: EC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 530.67, ALogP 4.44, HBA 5, HBD 6, PSA 126.48, QED 0.23
Compound (SMILES): O=C(Nc1cccc(CCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1)Nc1cccc(Oc2ccccc2)c1
InChIKey: JFKRRSJQKDTYKH-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Agonist activity at beta1 adrenoceptor in rat left atria assessed as induction of ionotropic effect
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 550.62, ALogP 5.54, HBA 6, HBD 6, PSA 135.71, QED 0.13
Compound (SMILES): O=c1cc(O)cc([C@H]2c3c(cc(/C=C/c4ccc(O)c(O)c4)oc3=O)O[C@@H]2c2ccc(O)c(O)c2)o1
InChIKey: CGMQDMKDINCGOB-NJYVMNEESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of recombinant Influenza A virus H5N1 neuraminidase
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 490.42, ALogP 3.56, HBA 10, HBD 5, PSA 170.8, QED 0.27
Compound (SMILES): CN(CC(N)=O)Cc1nc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)no1
InChIKey: MDUUCQWIJPWQQY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human cannabinoid CB1 receptor expressed in insect Sf9 cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 417.9, ALogP 2.69, HBA 7, HBD 1, PSA 99.41, QED 0.63
Compound (SMILES): O=C(NCCO)C1CCN(Cc2nc(-c3cn(CC4CCOCC4)c4c(Cl)cccc34)no2)CC1
InChIKey: LWGLRJNLSYGTFW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP 55,940 from human CB1 receptor expressed in insect sf9 membranes
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 502.02, ALogP 3.09, HBA 8, HBD 2, PSA 105.65, QED 0.49
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1ccc(F)c(Cl)c1)c1ncncc12
InChIKey: WSXPHOLBCMJTBO-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of C-terminal Nano-Luc fused human CK2alpha' expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of tracer K5 by NanoBRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 368.76, ALogP 4.41, HBA 5, HBD 2, PSA 88, QED 0.52
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1cc(F)cc(F)c1)c1ncncc12
InChIKey: JPIYOGKAIULUIO-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Modulation of Endogenous Assay: The human leukemia Jurkat T-cell line was maintained in RPMI 1640 (Cambrex) supplemented with 10% fetal calf serum and 50 ng/ml Geutamycin. Before treatment cells were washed, resuspended at a density of about 106 cells/milliliter in medium containing 1% fetal calf serum and incubated in the presence of indicated mounts of drug for two hours. Cells were recovered by centrifugation, lysed using a hypotonic buffer (20 mM Tris/HCl pH 7.4; 2 mM EDTA; 5 mM EGTA; 10 mM mercaptoethanol; 10 mM NaF; 1 uM Okadaic acid; 10% v/v glycerol; 0.05% NP-40; 1% Protease Inhibitor Cocktail) and protein from the cleared lysate was diluted to 1 microgram per microliter in Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM β-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol). To 20 microliters of diluted protein was added 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM) and 10 microliters of PKA Inhibitor cocktail (Upstate).
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 352.3, ALogP 3.9, HBA 5, HBD 2, PSA 88, QED 0.54
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1cccc(F)c1)c1ncncc12
InChIKey: ALJWJLNJTKZLHY-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of C-terminal Nano-Luc fused human CK2alpha' expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of tracer K5 by NanoBRET assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 334.31, ALogP 3.76, HBA 5, HBD 2, PSA 88, QED 0.55
Compound (SMILES): C#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cncnc23)c1
InChIKey: HJGFPNFAFSFDNN-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Modulation of Endogenous Assay: The human leukemia Jurkat T-cell line was maintained in RPMI 1640 (Cambrex) supplemented with 10% fetal calf serum and 50 ng/ml Geutamycin. Before treatment cells were washed, resuspended at a density of about 106 cells/milliliter in medium containing 1% fetal calf serum and incubated in the presence of indicated mounts of drug for two hours. Cells were recovered by centrifugation, lysed using a hypotonic buffer (20 mM Tris/HCl pH 7.4; 2 mM EDTA; 5 mM EGTA; 10 mM mercaptoethanol; 10 mM NaF; 1 uM Okadaic acid; 10% v/v glycerol; 0.05% NP-40; 1% Protease Inhibitor Cocktail) and protein from the cleared lysate was diluted to 1 microgram per microliter in Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM β-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol). To 20 microliters of diluted protein was added 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM) and 10 microliters of PKA Inhibitor cocktail (Upstate).
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 340.34, ALogP 3.6, HBA 5, HBD 2, PSA 88, QED 0.44
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)c1ncncc12
InChIKey: POQHHJKAKAWQES-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Modulation of Endogenous Assay: The human leukemia Jurkat T-cell line was maintained in RPMI 1640 (Cambrex) supplemented with 10% fetal calf serum and 50 ng/ml Geutamycin. Before treatment cells were washed, resuspended at a density of about 106 cells/milliliter in medium containing 1% fetal calf serum and incubated in the presence of indicated mounts of drug for two hours. Cells were recovered by centrifugation, lysed using a hypotonic buffer (20 mM Tris/HCl pH 7.4; 2 mM EDTA; 5 mM EGTA; 10 mM mercaptoethanol; 10 mM NaF; 1 uM Okadaic acid; 10% v/v glycerol; 0.05% NP-40; 1% Protease Inhibitor Cocktail) and protein from the cleared lysate was diluted to 1 microgram per microliter in Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM β-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol). To 20 microliters of diluted protein was added 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM) and 10 microliters of PKA Inhibitor cocktail (Upstate).
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 384.32, ALogP 4.64, HBA 5, HBD 2, PSA 88, QED 0.5
Compound (SMILES): CCNc1ncc2c(n1)c(Nc1cccc(Cl)c1)nc1cc(C(=O)O)ccc12
InChIKey: NVAFTCLAWKCJLO-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Modulation of Endogenous Assay: The human leukemia Jurkat T-cell line was maintained in RPMI 1640 (Cambrex) supplemented with 10% fetal calf serum and 50 ng/ml Geutamycin. Before treatment cells were washed, resuspended at a density of about 106 cells/milliliter in medium containing 1% fetal calf serum and incubated in the presence of indicated mounts of drug for two hours. Cells were recovered by centrifugation, lysed using a hypotonic buffer (20 mM Tris/HCl pH 7.4; 2 mM EDTA; 5 mM EGTA; 10 mM mercaptoethanol; 10 mM NaF; 1 uM Okadaic acid; 10% v/v glycerol; 0.05% NP-40; 1% Protease Inhibitor Cocktail) and protein from the cleared lysate was diluted to 1 microgram per microliter in Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM β-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol). To 20 microliters of diluted protein was added 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM) and 10 microliters of PKA Inhibitor cocktail (Upstate).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 393.83, ALogP 4.71, HBA 6, HBD 3, PSA 100.03, QED 0.42
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1nc(NC3CC3)ncc12
InChIKey: CGIOVWDQDUIYCO-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Modulation of Endogenous Assay: The human leukemia Jurkat T-cell line was maintained in RPMI 1640 (Cambrex) supplemented with 10% fetal calf serum and 50 ng/ml Geutamycin. Before treatment cells were washed, resuspended at a density of about 106 cells/milliliter in medium containing 1% fetal calf serum and incubated in the presence of indicated mounts of drug for two hours. Cells were recovered by centrifugation, lysed using a hypotonic buffer (20 mM Tris/HCl pH 7.4; 2 mM EDTA; 5 mM EGTA; 10 mM mercaptoethanol; 10 mM NaF; 1 uM Okadaic acid; 10% v/v glycerol; 0.05% NP-40; 1% Protease Inhibitor Cocktail) and protein from the cleared lysate was diluted to 1 microgram per microliter in Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM β-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol). To 20 microliters of diluted protein was added 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM) and 10 microliters of PKA Inhibitor cocktail (Upstate).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 405.85, ALogP 4.85, HBA 6, HBD 3, PSA 100.03, QED 0.41
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)c1nc(NC3CC3)ncc12
InChIKey: UXZATHOFDZQOMY-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 > 750 nM (pChEMBL 6.125)
Descriptors: MW 439.4, ALogP 5.21, HBA 6, HBD 3, PSA 100.03, QED 0.37
Compound (SMILES): CCCc1cn(-c2ccc3[nH]ncc3c2)nn1
InChIKey: OPPTYLPEYBJXSL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 1 hr
Measurement: Ki > 1800 nM (pChEMBL 5.744999885559082)
Descriptors: MW 227.27, ALogP 2.1, HBA 4, HBD 1, PSA 59.39, QED 0.74
Compound (SMILES): COCc1cn(-c2ccc3[nH]ncc3c2)nn1
InChIKey: LFEYLOGKMJBODS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 1 hr
Measurement: Ki > 1800 nM (pChEMBL 5.744999885559082)
Descriptors: MW 229.24, ALogP 1.29, HBA 5, HBD 1, PSA 68.62, QED 0.73
Compound (SMILES): OCCCc1cn(-c2ccc3[nH]ncc3c2)nn1
InChIKey: QMPOOSSNXCXZPY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 1 hr
Measurement: Ki > 1800 nM (pChEMBL 5.744999885559082)
Descriptors: MW 243.27, ALogP 1.07, HBA 5, HBD 2, PSA 79.62, QED 0.72
Compound (SMILES): c1cc2[nH]ncc2cc1-n1cc(C2CC2)nn1
InChIKey: RDYFJWQIHCYPRF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 1 hr
Measurement: Ki > 1800 nM (pChEMBL 5.744999885559082)
Descriptors: MW 225.25, ALogP 2.02, HBA 4, HBD 1, PSA 59.39, QED 0.73
Compound (SMILES): c1cc2[nH]ncc2cc1-n1cc(C2CCCC2)nn1
InChIKey: IBGBSXSIBQRSNM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 1 hr
Measurement: Ki > 1800 nM (pChEMBL 5.744999885559082)
Descriptors: MW 253.31, ALogP 2.8, HBA 4, HBD 1, PSA 59.39, QED 0.76
Compound (SMILES): c1cc2[nH]ncc2cc1-n1cc(CC2CCCCC2)nn1
InChIKey: LBNUFTOENPMFSK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 1 hr
Measurement: Ki > 1800 nM (pChEMBL 5.744999885559082)
Descriptors: MW 281.36, ALogP 3.27, HBA 4, HBD 1, PSA 59.39, QED 0.8
Compound (SMILES): c1ccc(Cc2cn(-c3ccc4[nH]ncc4c3)nn2)cc1
InChIKey: VSVKFEMFAYXZKR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 275.31, ALogP 2.73, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): c1ccc(CCc2cn(-c3ccc4[nH]ncc4c3)nn2)cc1
InChIKey: VFGWASLDLFTQPZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 1 hr
Measurement: Ki > 1800 nM (pChEMBL 5.744999885559082)
Descriptors: MW 289.34, ALogP 2.93, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): c1ccc(CCCc2cn(-c3ccc4[nH]ncc4c3)nn2)cc1
InChIKey: DCBGVRDAEOIKPQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 1 hr
Measurement: Ki > 1800 nM (pChEMBL 5.744999885559082)
Descriptors: MW 303.37, ALogP 3.32, HBA 4, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): c1cc2[nH]ncc2cc1-c1c[nH]nn1
InChIKey: MCXNJEWRZUGGHR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta after 1 hr
Measurement: Ki = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 185.19, ALogP 1.35, HBA 3, HBD 2, PSA 70.25, QED 0.6
Compound (SMILES): c1ccc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)cc1
InChIKey: GVMDVMPNOAVKJR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 1 hr
Measurement: Ki > 1800 nM (pChEMBL 5.744999885559082)
Descriptors: MW 275.31, ALogP 2.87, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12
InChIKey: VBNPWXWJZJNXEY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 290.33, ALogP 2.45, HBA 5, HBD 2, PSA 85.41, QED 0.61
Compound (SMILES): Clc1ccccc1Cn1cc(-c2ccc3[nH]ncc3c2)nn1
InChIKey: ONQWJQFYUGAKLG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta after 1 hr
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 309.76, ALogP 3.52, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): Clc1cccc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)c1
InChIKey: WVZWFOGYDXWKPT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta after 1 hr
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 309.76, ALogP 3.52, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): Clc1ccc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)cc1
InChIKey: QLPKEICBTKFRKM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta after 1 hr
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 309.76, ALogP 3.52, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): Fc1ccccc1Cn1cc(-c2ccc3[nH]ncc3c2)nn1
InChIKey: NRDHAKDUAFEDCQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta after 1 hr
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 293.31, ALogP 3.01, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): Fc1cccc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)c1
InChIKey: RZLXGZULLYTTFO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta after 1 hr
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 293.31, ALogP 3.01, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): Fc1ccc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)cc1
InChIKey: GMPRARRULJWWPH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of Rock2 after 1 hr using biotinylated longS peptide as substrate
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 293.31, ALogP 3.01, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): Cc1cccc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)c1
InChIKey: AZRBHUUEXRGWFH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta after 1 hr
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 289.34, ALogP 3.18, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): Clc1cccc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)c1Cl
InChIKey: WEGHHPFXCHFJFR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta after 1 hr
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 344.2, ALogP 4.18, HBA 4, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): Clc1ccc(Cl)c(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)c1
InChIKey: XEBSFQDAOYDIMU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 after 1 hr using biotinylated AL1peptide as substrate
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 344.21, ALogP 4.18, HBA 4, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): Clc1cc(Cl)cc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)c1
InChIKey: YPLADSZZPCZLET-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta after 1 hr
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 344.21, ALogP 4.18, HBA 4, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): c1ccc(Cc2cc(-c3ccc4[nH]ncc4c3)on2)cc1
InChIKey: WKWGFJFNCXAUEX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 1 hr
Measurement: Ki > 1800 nM (pChEMBL 5.744999885559082)
Descriptors: MW 275.31, ALogP 3.81, HBA 3, HBD 1, PSA 54.71, QED 0.62
Compound (SMILES): Nc1n[nH]c2ccc(-c3cc(Cc4ccccc4)no3)cc12
InChIKey: XFHCSNRQFQRLHZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta after 1 hr
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 290.33, ALogP 3.39, HBA 4, HBD 2, PSA 80.73, QED 0.61
Compound (SMILES): CCCc1cc(-c2ccc3[nH]ncc3c2)on1
InChIKey: OHLKBSAOSZPTFS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 227.27, ALogP 3.17, HBA 3, HBD 1, PSA 54.71, QED 0.75
Compound (SMILES): CNC(=O)c1cc(-c2ccc3[nH]ncc3c2)on1
InChIKey: PYWUGDQVHDHKLX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta after 1 hr
Measurement: Ki = 4272 nM (pChEMBL 5.369999885559082)
Descriptors: MW 242.24, ALogP 1.58, HBA 4, HBD 2, PSA 83.81, QED 0.71
Compound (SMILES): c1cc2[nH]ncc2cc1-c1cc(CN2CCCCC2)no1
InChIKey: ZTUKHYNMEWPBNZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 1 hr
Measurement: Ki > 1800 nM (pChEMBL 5.744999885559082)
Descriptors: MW 282.35, ALogP 3.2, HBA 4, HBD 1, PSA 57.95, QED 0.8
Compound (SMILES): Cc1nnc(Nc2nc(N3CCN(C(=O)Cc4ccccc4)CC3)nn3cccc23)s1
InChIKey: KINQBFBTEKKXKF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 after 60 mins
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 434.53, ALogP 2.52, HBA 9, HBD 1, PSA 91.55, QED 0.52
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)cc2c1NC(C)(C)[C@H](O)[C@H]2C
InChIKey: KBVAAPQYHHBNTR-RNODOKPDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay relative to Dexamethasone
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 320.44, ALogP 4.81, HBA 2, HBD 3, PSA 48.05, QED 0.6
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(F)c2c1NC(C)(C)[C@H](O)[C@H]2C
InChIKey: XHPMIULCKXSQTF-FKIZINRSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay relative to Dexamethasone
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 338.43, ALogP 4.95, HBA 2, HBD 3, PSA 48.05, QED 0.59
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(C)c2c1NC(C)(C)[C@H](O)[C@H]2C
InChIKey: HXCGPVMBDWBTBG-LHSJRXKWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay relative to Dexamethasone
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 334.46, ALogP 5.12, HBA 2, HBD 3, PSA 48.05, QED 0.58
Compound (SMILES): CCc1c(-c2cccc3cc[nH]c23)cc(C)c2c1[C@H](C)[C@@H](O)C(C)(C)N2
InChIKey: HGJPZVDXODRCRP-RCDICMHDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay relative to Dexamethasone
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 348.49, ALogP 5.37, HBA 2, HBD 3, PSA 48.05, QED 0.58
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(/C=N/O)c2c1NC(C)(C)[C@H](O)[C@H]2C
InChIKey: ZNQLLDCABLWAAE-PDGJQUPESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay relative to Dexamethasone
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 363.46, ALogP 4.62, HBA 4, HBD 4, PSA 80.64, QED 0.3
Compound (SMILES): CO/N=C/c1c(-c2cccc3cc[nH]c23)cc(C)c2c1[C@H](C)[C@@H](O)C(C)(C)N2
InChIKey: NVEUCWLHZIYXOL-JLTWWTHQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay relative to Dexamethasone
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 377.49, ALogP 4.79, HBA 4, HBD 3, PSA 69.64, QED 0.45
Compound (SMILES): CCO/N=C/c1c(-c2cccc3cc[nH]c23)cc(C)c2c1[C@H](C)[C@@H](O)C(C)(C)N2
InChIKey: RVNWJSHHOWQTNT-SYWQUHTRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay relative to Dexamethasone
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 391.52, ALogP 5.18, HBA 4, HBD 3, PSA 69.64, QED 0.42
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(/C=N/OC(C)(C)C)c2c1NC(C)(C)[C@H](O)[C@H]2C
InChIKey: KYVMBWDMSYIENK-HXVXYLRZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay relative to Dexamethasone
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 419.57, ALogP 5.96, HBA 4, HBD 3, PSA 69.64, QED 0.36
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(/C=N/OCc2ccccc2)c2c1NC(C)(C)[C@H](O)[C@H]2C
InChIKey: YENJQTUDPVMEAA-CJJDCIQDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay relative to Dexamethasone
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 453.59, ALogP 6.36, HBA 4, HBD 3, PSA 69.64, QED 0.24
Compound (SMILES): C=Cc1c(-c2cccc3cc[nH]c23)cc(C)c2c1[C@H](C)[C@@H](O)C(C)(C)N2
InChIKey: KNWLEZZYMSWSII-RCDICMHDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay relative to Dexamethasone
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 346.47, ALogP 5.45, HBA 2, HBD 3, PSA 48.05, QED 0.58
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(/C=C/C#N)c2c1NC(C)(C)[C@H](O)[C@H]2C
InChIKey: FEMGRFJEGDQZBL-XQTZDJHXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay relative to Dexamethasone
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 371.48, ALogP 5.35, HBA 3, HBD 3, PSA 71.84, QED 0.53
Compound (SMILES): Cc1cc(-c2cccc3cc[nH]c23)c(C#N)c2c1NC(C)(C)[C@H](O)[C@H]2C
InChIKey: WHYJKLKNLKBEKQ-YEJXKQKISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay relative to Dexamethasone
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 345.45, ALogP 4.68, HBA 3, HBD 3, PSA 71.84, QED 0.6
Compound (SMILES): CC(=O)/C=C/c1c(-c2cccc3cc[nH]c23)cc(C)c2c1[C@H](C)[C@@H](O)C(C)(C)N2
InChIKey: AZZFDTTVGWXWEX-VTBUKHSZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay relative to Dexamethasone
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 388.51, ALogP 5.41, HBA 3, HBD 3, PSA 65.12, QED 0.53
Compound (SMILES): Cc1c(Cl)c(-c2cccc3cc[nH]c23)cc2c1NC(C)(C)[C@H](O)[C@H]2C
InChIKey: HYZGNFIJTUJTBY-PRWKNARSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay relative to Dexamethasone
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 354.88, ALogP 5.47, HBA 2, HBD 3, PSA 48.05, QED 0.54
Compound (SMILES): Cc1c(F)c(-c2cccc3cc[nH]c23)cc2c1NC(C)(C)[C@H](O)[C@H]2C
InChIKey: RYQSXLJYWKYPCX-PRWKNARSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay relative to Dexamethasone
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 338.43, ALogP 4.95, HBA 2, HBD 3, PSA 48.05, QED 0.59
Compound (SMILES): Cc1c(-c2cccc3cc[nH]c23)cc2c(c1C)NC(C)(C)[C@H](O)[C@H]2C
InChIKey: KXNPOCDDDALEBH-LHSJRXKWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay relative to Dexamethasone
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 334.46, ALogP 5.12, HBA 2, HBD 3, PSA 48.05, QED 0.58
Compound (SMILES): Cc1c2c(cc(-c3cccc4cc[nH]c34)c1C(F)(F)F)[C@H](C)[C@@H](O)C(C)(C)N2
InChIKey: ZMOSJMQBESNCHA-PRWKNARSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay relative to Dexamethasone
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 388.43, ALogP 5.83, HBA 2, HBD 3, PSA 48.05, QED 0.49
Compound (SMILES): C=Cc1c(-c2cccc3cc[nH]c23)cc2c(c1C)NC(C)(C)[C@H](O)[C@H]2C
InChIKey: PIYPSTIVNHVVBW-RCDICMHDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay relative to Dexamethasone
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 346.47, ALogP 5.45, HBA 2, HBD 3, PSA 48.05, QED 0.58
Compound (SMILES): C[C@H]1c2c(Cl)c(-c3cccc4cc[nH]c34)cc(F)c2NC(C)(C)[C@@H]1O
InChIKey: LLXFDJBUWABDDG-APBUJDDRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay relative to Dexamethasone
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 358.84, ALogP 5.3, HBA 2, HBD 3, PSA 48.05, QED 0.55
Compound (SMILES): C[C@H]1c2cc(-c3cccc4cc[nH]c34)c(F)c(F)c2NC(C)(C)[C@@H]1O
InChIKey: FXAJZMRVNZSWPK-APBUJDDRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR expressed in IL-1beta- and TNFalpha-stimulated HepG2 cells assessed as inhibition of NFKB- or AP-1 mediated E-selectin transcription by luciferase reporter gene assay relative to Dexamethasone
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 342.39, ALogP 4.78, HBA 2, HBD 3, PSA 48.05, QED 0.6