lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1noc(C)c1-c1ccc(CNC(=O)c2cnc3c(cnn3C3CCCC3)c2Cl)cc1
InChIKey: BXUUKKYLHCNIGH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of cortisol-induced renilla luciferase transactivation activity
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 449.94, ALogP 5.4, HBA 6, HBD 1, PSA 85.84, QED 0.44
Compound (SMILES): Cc1ccccc1-n1nc(C)c2c(Cl)c(C(=O)NCc3ccc(-c4c(C)noc4C)cc3)cnc21
InChIKey: SRTNFPWGHVHHDI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of cortisol-induced renilla luciferase transactivation activity
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 485.98, ALogP 5.89, HBA 6, HBD 1, PSA 85.84, QED 0.34
Compound (SMILES): Cc1ccc(-n2nc(C)c3c(Cl)c(C(=O)NCc4ccc(-c5c(C)noc5C)cc4)cnc32)cc1
InChIKey: BMBGEOBOLHAIRE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of cortisol-induced renilla luciferase transactivation activity
Measurement: IC50 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 485.98, ALogP 5.89, HBA 6, HBD 1, PSA 85.84, QED 0.34
Compound (SMILES): c1ccc(-c2nnc(NCCCN3CCN(c4ncccn4)CC3)c3cc4ccccn4c23)cc1
InChIKey: FGKURLWZQBUPOB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Displacement of [methyl-3H]rolipram from PDE4B3 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 464.58, ALogP 3.96, HBA 8, HBD 1, PSA 74.48, QED 0.37
Compound (SMILES): Cc1noc(C)c1COc1cc(F)c(COC(=O)N2[C@H](C)CNC[C@@H]2C)c(F)c1
InChIKey: IIHSKABITVJBTL-TXEJJXNPSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at Homo sapiens (human) 5-HT2C receptor assessed as 5-HT-induced calcium mobilization by cell based assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 409.43, ALogP 3.47, HBA 6, HBD 1, PSA 76.83, QED 0.82
Compound (SMILES): O=C(NCc1ccc(-c2ccc(Cl)cc2)cc1F)N1CCNCC1
InChIKey: OFDICSWOZIVFQA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 347.82, ALogP 3.26, HBA 2, HBD 2, PSA 44.37, QED 0.89
Compound (SMILES): C[C@@H]1CNC[C@H](C)N1C(=O)OCc1ccccc1
InChIKey: JYWBTFDJVRKRBZ-TXEJJXNPSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 248.33, ALogP 2.01, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1CCCN1
InChIKey: IRAQBRPOZKDHKB-NSHDSACASA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor
Measurement: Ki = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 288.27, ALogP 1.95, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1CCNC1
InChIKey: VDOIMCXMWAWTPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor
Measurement: Ki = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 288.27, ALogP 1.81, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): NCc1cccc(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1
InChIKey: SQZNQEBXRDPVMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor
Measurement: Ki = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 324.3, ALogP 2.97, HBA 3, HBD 2, PSA 64.35, QED 0.89
Compound (SMILES): CCOC(=O)c1c(-c2cccc(F)c2)[nH]c2cc(OC)ccc2c1=O
InChIKey: OOYKRIOBYWCBMV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHOD after 5 to 10 mins by spectrophotometry
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.34, ALogP 3.52, HBA 4, HBD 1, PSA 68.39, QED 0.74
Compound (SMILES): N#Cc1cccc(C[C@@H](NC(=O)c2ccc3ccccc3c2)C(=O)O)c1
InChIKey: RNXTXAFLCXFPPG-LJQANCHMSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of WFYpSPFLE from human Pin1 catalytic domain after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 344.37, ALogP 3.14, HBA 3, HBD 2, PSA 90.19, QED 0.74
Compound (SMILES): N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)c2ccc3ccccc3c2)c1
InChIKey: LXVGOTPIIBWHTE-HXUWFJFHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of WFYpSPFLE from human Pin1 catalytic domain after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 358.4, ALogP 3.53, HBA 3, HBD 2, PSA 90.19, QED 0.71
Compound (SMILES): O=C(N[C@H](Cc1cccc(C(F)(F)F)c1)C(=O)O)c1ccc2ccccc2c1
InChIKey: BFGGKKPGABBYSG-GOSISDBHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of WFYpSPFLE from human Pin1 catalytic domain after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 387.36, ALogP 4.28, HBA 2, HBD 2, PSA 66.4, QED 0.69
Compound (SMILES): O=C(O)C[C@@H](Cc1cccc(C(F)(F)F)c1)NC(=O)c1ccc2ccccc2c1
InChIKey: PINPTONMGOWFOM-LJQANCHMSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of WFYpSPFLE from human Pin1 catalytic domain after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 401.38, ALogP 4.67, HBA 2, HBD 2, PSA 66.4, QED 0.63
Compound (SMILES): O=C(N[C@H](Cc1cccc(Cl)c1)C(=O)O)c1ccc2ccccc2c1
InChIKey: VGCIKNSFMREEJX-GOSISDBHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of WFYpSPFLE from human Pin1 catalytic domain after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 353.81, ALogP 3.92, HBA 2, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIKey: CDORNJFFLVOQTD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 474.51, ALogP 1.82, HBA 6, HBD 0, PSA 93.22, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIKey: MTYQSIKOMGNKQC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 assessed as ATP product formation by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 446.45, ALogP 1.39, HBA 6, HBD 0, PSA 93.22, QED 0.7
Compound (SMILES): CN1CCOc2ccc(S(=O)(=O)N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)cc21
InChIKey: DXQBRDXSUQRLIU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 assessed as ATP product formation by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 473.52, ALogP 1.49, HBA 6, HBD 0, PSA 87.23, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIKey: LLOHMBFPOYWAIL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 452.5, ALogP 2.81, HBA 4, HBD 0, PSA 74.76, QED 0.61
Compound (SMILES): CCC(=O)c1oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc2c1N
InChIKey: IQHYUQQDFXJXRD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of human CB1 receptor
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 445.73, ALogP 7.3, HBA 4, HBD 1, PSA 69.12, QED 0.33
Compound (SMILES): CCC(=O)c1oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2c1N
InChIKey: GXIDPXCTASLXJO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of human CB1 receptor
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 411.29, ALogP 6.64, HBA 4, HBD 1, PSA 69.12, QED 0.38
Compound (SMILES): CC(C)C(=O)c1oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc2c1N
InChIKey: QOQDGRSSDLYSDM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of human CB1 receptor
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 459.76, ALogP 7.54, HBA 4, HBD 1, PSA 69.12, QED 0.32
Compound (SMILES): CC(C)C(=O)c1oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2c1N
InChIKey: DMOWIFGXQZDDEZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of human CB1 receptor
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 425.32, ALogP 6.89, HBA 4, HBD 1, PSA 69.12, QED 0.36
Compound (SMILES): Cc1ccccc1NC(=O)CCCCC(=O)NO
InChIKey: BUBGRWCYPBJWRL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Ex vivo inhibition of human HDAC1 in human Caco-2 cells by fluorometric cellular activity assay
Measurement: IC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 250.3, ALogP 2, HBA 3, HBD 3, PSA 78.43, QED 0.41
Compound (SMILES): Cc1cccc(NC(=O)CCCCC(=O)NO)c1
InChIKey: QJSROQKJUVLPRM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Ex vivo inhibition of human HDAC1 in human Caco-2 cells by fluorometric cellular activity assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 250.3, ALogP 2, HBA 3, HBD 3, PSA 78.43, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)CCCCC(=O)NO)cc1
InChIKey: VUUHXDZTBBCMIT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Ex vivo inhibition of human HDAC1 in human Caco-2 cells by fluorometric cellular activity assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 250.3, ALogP 2, HBA 3, HBD 3, PSA 78.43, QED 0.41
Compound (SMILES): CCc1ccccc1NC(=O)CCCCC(=O)NO
InChIKey: VNWNWSQVDWAXTL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Ex vivo inhibition of human HDAC1 in human Caco-2 cells by fluorometric cellular activity assay
Measurement: IC50 = 1101 nM (pChEMBL 5.960000038146973)
Descriptors: MW 264.32, ALogP 2.25, HBA 3, HBD 3, PSA 78.43, QED 0.4
Compound (SMILES): CCc1cccc(NC(=O)CCCCC(=O)NO)c1
InChIKey: YIWRHWLVVQLQGU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Ex vivo inhibition of human HDAC1 in human Caco-2 cells by fluorometric cellular activity assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 264.32, ALogP 2.25, HBA 3, HBD 3, PSA 78.43, QED 0.4
Compound (SMILES): CCc1ccc(NC(=O)CCCCC(=O)NO)cc1
InChIKey: OHFSXIKHOCGMKB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Ex vivo inhibition of human HDAC1 in human Caco-2 cells by fluorometric cellular activity assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 264.32, ALogP 2.25, HBA 3, HBD 3, PSA 78.43, QED 0.4
Compound (SMILES): Cc1cccc(NC(=O)CCCCC(=O)NO)c1C
InChIKey: HJWQHKXMRMRFNE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Ex vivo inhibition of human HDAC1 in human Caco-2 cells by fluorometric cellular activity assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 264.32, ALogP 2.31, HBA 3, HBD 3, PSA 78.43, QED 0.42
Compound (SMILES): CNCCc1sc2ccccc2c1[C@@H](C)c1ccccn1
InChIKey: VMZBJCIUNPGQKF-ZDUSSCGKSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells after 90 mins by scintillation counting
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 296.44, ALogP 4.21, HBA 3, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): C[C@@H](c1ccccn1)c1c(CCN2CCCC2)sc2ccccc12
InChIKey: GDVOQNXWYQVYJH-INIZCTEOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells after 90 mins by scintillation counting
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 336.5, ALogP 5.09, HBA 3, HBD 0, PSA 16.13, QED 0.65
Compound (SMILES): C[C@@H](c1ccccn1)c1c(CCN2CCC2)sc2ccccc12
InChIKey: IQWBKNWLBVZZLG-HNNXBMFYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells after 90 mins by scintillation counting
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 322.48, ALogP 4.7, HBA 3, HBD 0, PSA 16.13, QED 0.68
Compound (SMILES): CC(c1cccnc1)c1c(CCN(C)C)sc2ccccc12
InChIKey: KAWDUHFGBOIYCO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells after 90 mins by scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 310.47, ALogP 4.55, HBA 3, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): C[C@H](c1cccnc1)c1c(CCN(C)C)sc2ccccc12
InChIKey: KAWDUHFGBOIYCO-CQSZACIVSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells after 90 mins by scintillation counting
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 310.47, ALogP 4.55, HBA 3, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): C[C@@H](c1cccnc1)c1c(CCN(C)C)sc2ccccc12
InChIKey: KAWDUHFGBOIYCO-AWEZNQCLSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells after 90 mins by scintillation counting
Measurement: Ki = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 310.47, ALogP 4.55, HBA 3, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c(N3CCOCC3)ccnc21
InChIKey: JHIBRDAQHNVQKG-QRVIBDJDSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 496.53, ALogP 4.07, HBA 8, HBD 2, PSA 110.61, QED 0.41
Compound (SMILES): Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c(N3CC4CCC3CO4)ccnc21
InChIKey: GGBNLUMJQIZYPI-GATIEOLUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 522.57, ALogP 4.6, HBA 8, HBD 2, PSA 110.61, QED 0.38
Compound (SMILES): Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c(N3C4CCC3COC4)ccnc21
InChIKey: CMHDLFGNDMVUAI-GATIEOLUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 522.57, ALogP 4.6, HBA 8, HBD 2, PSA 110.61, QED 0.38
Compound (SMILES): CN(C)C(=O)C1CCN(c2ccnc3c2c(/C=C2\Oc4ccc(NC(=O)Nc5cccnc5)cc4C2=O)cn3C)CC1
InChIKey: YJGFZFHIDUDCNH-YSMPRRRNSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 565.63, ALogP 4.53, HBA 8, HBD 2, PSA 121.69, QED 0.34
Compound (SMILES): CCN(CC)C(=O)C1CCN(c2ccnc3c2c(/C=C2\Oc4ccc(NC(=O)Nc5cccnc5)cc4C2=O)cn3C)CC1
InChIKey: WARFAAVACUFFOT-QRQIAZFYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 593.69, ALogP 5.31, HBA 8, HBD 2, PSA 121.69, QED 0.28
Compound (SMILES): Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c(N3CCC(C(=O)N4CCOCC4)CC3)ccnc21
InChIKey: CWALREXCOSNFNO-QRQIAZFYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 607.67, ALogP 4.3, HBA 9, HBD 2, PSA 130.92, QED 0.32
Compound (SMILES): Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c(N3CCC(C(=O)N4CC5CCC(C4)O5)CC3)ccnc21
InChIKey: RAIUVLIYFAHFOT-MNDYBZJGSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 633.71, ALogP 4.83, HBA 9, HBD 2, PSA 130.92, QED 0.3
Compound (SMILES): Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c(N3CCC(C(=O)N4C5CCC4COC5)CC3)ccnc21
InChIKey: BXXXTYRVJWRSTE-MNDYBZJGSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 633.71, ALogP 4.83, HBA 9, HBD 2, PSA 130.92, QED 0.3
Compound (SMILES): CN1CCN(C(=O)C2CCN(c3ccnc4c3c(/C=C3\Oc5ccc(NC(=O)Nc6cccnc6)cc5C3=O)cn4C)CC2)CC1
InChIKey: RCAXJYSRJFGCEJ-MIXAMLLLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 4598 nM (pChEMBL 5.340000152587891)
Descriptors: MW 620.71, ALogP 4.22, HBA 9, HBD 2, PSA 124.93, QED 0.32
Compound (SMILES): Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c(N3CCC(C(=O)N4CCCC4)CC3)ccnc21
InChIKey: XQQTVKVOXZGWRV-QRQIAZFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 909 nM (pChEMBL 6.039999961853027)
Descriptors: MW 591.67, ALogP 5.07, HBA 8, HBD 2, PSA 121.69, QED 0.31
Compound (SMILES): Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c(N3CCC(C(=O)N4CCCCC4)CC3)ccnc21
InChIKey: ZEAJNMSPEUCLGQ-MIXAMLLLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 605.7, ALogP 5.46, HBA 8, HBD 2, PSA 121.69, QED 0.29
Compound (SMILES): CN(C)C1CCN(C(=O)C2CCN(c3ccnc4c3c(/C=C3\Oc5ccc(NC(=O)Nc6cccnc6)cc5C3=O)cn4C)CC2)C1
InChIKey: IFLLAMPXDVHCSI-LQNQUEJISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 634.74, ALogP 4.61, HBA 9, HBD 2, PSA 124.93, QED 0.29
Compound (SMILES): COC1CCN(C(=O)C2CCN(c3ccnc4c3c(/C=C3\Oc5ccc(NC(=O)Nc6cccnc6)cc5C3=O)cn4C)CC2)C1
InChIKey: QEZWCJGAMDEIKI-MWLSYYOVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 621.7, ALogP 4.69, HBA 9, HBD 2, PSA 130.92, QED 0.3
Compound (SMILES): Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c(N3CCC(C(=O)NCc4cccnc4)CC3)ccnc21
InChIKey: AWYQPFBZFZNCSS-UHBFCERESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 628.69, ALogP 5.16, HBA 9, HBD 3, PSA 143.37, QED 0.21
Compound (SMILES): CN(Cc1cccnc1)C(=O)C1CCN(c2ccnc3c2c(/C=C2\Oc4ccc(NC(=O)Nc5cccnc5)cc4C2=O)cn3C)CC1
InChIKey: FTPSLUIIHZVLSH-LJUMEUDFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 642.72, ALogP 5.5, HBA 9, HBD 2, PSA 134.58, QED 0.22
Compound (SMILES): CN(Cc1ccncc1)C(=O)C1CCN(c2ccnc3c2c(/C=C2\Oc4ccc(NC(=O)Nc5cccnc5)cc4C2=O)cn3C)CC1
InChIKey: ZOQVYJSVLWGTGV-MNBJERMJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 642.72, ALogP 5.5, HBA 9, HBD 2, PSA 134.58, QED 0.22
Compound (SMILES): CN(Cc1ccccn1)C(=O)C1CCN(c2ccnc3c2c(/C=C2\Oc4ccc(NC(=O)Nc5cccnc5)cc4C2=O)cn3C)CC1
InChIKey: NCHGUPBSKWZNEA-MNBJERMJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 642.72, ALogP 5.5, HBA 9, HBD 2, PSA 134.58, QED 0.22
Compound (SMILES): CN(Cc1ccccc1)C(=O)C1CCN(c2ccnc3c2c(/C=C2\Oc4ccc(NC(=O)Nc5cccnc5)cc4C2=O)cn3C)CC1
InChIKey: VBEXWQUBGCPURE-MZFJOGFUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 641.73, ALogP 6.1, HBA 8, HBD 2, PSA 121.69, QED 0.21
Compound (SMILES): CN(C(=O)C1CCN(c2ccnc3c2c(/C=C2\Oc4ccc(NC(=O)Nc5cccnc5)cc4C2=O)cn3C)CC1)c1cccnc1
InChIKey: OGXPPOYMNJGVMW-LQNQUEJISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 628.69, ALogP 5.5, HBA 9, HBD 2, PSA 134.58, QED 0.24
Compound (SMILES): Cc1c2c(nc3sc(C(N)=O)c(N)c13)CCCCCC2
InChIKey: DEDIWXVHCRLIOE-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of GST tagged eEf2K expressed in Escherichia coli by fluorometric method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 289.4, ALogP 2.94, HBA 4, HBD 2, PSA 82, QED 0.85
Compound (SMILES): CC(C)Cc1c2c(nc3sc(C(N)=O)c(N)c13)CCCCCC2
InChIKey: DXODOGFEAFUUMI-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of GST tagged eEf2K expressed in Escherichia coli by fluorometric method
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 331.49, ALogP 3.83, HBA 4, HBD 2, PSA 82, QED 0.9
Compound (SMILES): NC(=O)c1sc2nc3c(c(C4CC4)c2c1N)CCCCCC3
InChIKey: JFSPRDYALWBHLD-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of GST tagged eEf2K expressed in Escherichia coli by fluorometric method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 315.44, ALogP 3.51, HBA 4, HBD 2, PSA 82, QED 0.89
Compound (SMILES): CC(C)=CCCC(C)c1c2c(nc3sc(C(N)=O)c(N)c13)CCCCCC2
InChIKey: BNYSLPVRBYZKIS-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of GST tagged eEf2K expressed in Escherichia coli by fluorometric method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 385.58, ALogP 5.49, HBA 4, HBD 2, PSA 82, QED 0.67
Compound (SMILES): NC(=O)c1sc2nc3c(c(-c4ccc(Cl)c(Cl)c4)c2c1N)CCCCCC3
InChIKey: CZAUGMIDUYZWHR-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of GST tagged eEf2K expressed in Escherichia coli by fluorometric method
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 420.37, ALogP 5.61, HBA 4, HBD 2, PSA 82, QED 0.57
Compound (SMILES): NC(=O)c1sc2nc3c(c(-c4ccc(Cl)cc4)c2c1N)CCCCCC3
InChIKey: VQAYSHMJHBHTFK-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of GST tagged eEf2K expressed in Escherichia coli by fluorometric method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 385.92, ALogP 4.96, HBA 4, HBD 2, PSA 82, QED 0.65
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)nc(C)nc2s1)C1CCCCC1
InChIKey: LPSXMSKJMIDTCG-HYVJGQCMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP BIR3 domain by fluorescence polarization assay
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 520.7, ALogP 4.4, HBA 7, HBD 2, PSA 100.11, QED 0.48
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)nccc2s1)C1CCCCC1
InChIKey: DAXYGNXUBMFNHC-XZOYJPPVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP BIR3 domain by fluorescence polarization assay
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 505.69, ALogP 4.69, HBA 6, HBD 2, PSA 87.22, QED 0.49
Compound (SMILES): CCCCCN1CCC(Oc2ccc3[nH]c(=O)c4c(c3c2)CCSC4)CC1
InChIKey: CUIDPGHBGSODLI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 386.56, ALogP 4.35, HBA 4, HBD 1, PSA 45.33, QED 0.75
Compound (SMILES): O=c1[nH]c2ccc(O)cc2c2c1CSCC2
InChIKey: VNZCDYGKQLKZKC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 233.29, ALogP 2.02, HBA 3, HBD 2, PSA 53.09, QED 0.73
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: MXAPIXKSJFQENZ-ADAARDCZSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 580.59, ALogP -1.16, HBA 13, HBD 2, PSA 220.76, QED 0.25
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: MXAPIXKSJFQENZ-IFLJBQAJSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 580.59, ALogP -1.16, HBA 13, HBD 2, PSA 220.76, QED 0.25
Compound (SMILES): COC(=O)[C@H]1O[C@@H](S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: ODMUJFGBISHBRE-QTVCLEQKSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 566.56, ALogP -1.55, HBA 13, HBD 2, PSA 220.76, QED 0.26
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](S(=O)(=O)NCc3ccc(S(N)(=O)=O)cc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: RMHAYQJKUUSZJQ-WPHPRKDWSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 868.84, ALogP -1.63, HBA 21, HBD 2, PSA 318.12, QED 0.14
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: RMHAYQJKUUSZJQ-JUJWBDIVSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 868.84, ALogP -1.63, HBA 21, HBD 2, PSA 318.12, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: GQMYXUSHBXLGED-LBELIVKGSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 412.44, ALogP -3.45, HBA 9, HBD 6, PSA 196.48, QED 0.28
Compound (SMILES): Cc1cccc(-c2nnc(NCCCN3CCN(c4ncccn4)CC3)c3cc4ccccn4c23)c1
InChIKey: SXIMWTLGTMJJMZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Displacement of [methyl-3H]rolipram from PDE4B3 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 478.6, ALogP 4.27, HBA 8, HBD 1, PSA 74.48, QED 0.35
Compound (SMILES): Brc1cccc(-c2nnc(NCCCN3CCN(c4ncccn4)CC3)c3cc4ccccn4c23)c1
InChIKey: RIQHJDSZVMVPKA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Displacement of [methyl-3H]rolipram from PDE4B3 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 543.47, ALogP 4.73, HBA 8, HBD 1, PSA 74.48, QED 0.3
Compound (SMILES): Clc1cccc(-c2nnc(NCCCN3CCN(c4ncccn4)CC3)c3cc4ccccn4c23)c1
InChIKey: JLJJZRMTFDPJJG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Displacement of [methyl-3H]rolipram from PDE4B3 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 499.02, ALogP 4.62, HBA 8, HBD 1, PSA 74.48, QED 0.33
Compound (SMILES): Fc1cccc(-c2nnc(NCCCN3CCN(c4ncccn4)CC3)c3cc4ccccn4c23)c1
InChIKey: QFHHHXGVZXVOLM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Displacement of [methyl-3H]rolipram from PDE4B3 expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 482.57, ALogP 4.1, HBA 8, HBD 1, PSA 74.48, QED 0.35
Compound (SMILES): O=C(NCc1ccc(C2CCCCC2)cc1)[C@@H]1CCCN1
InChIKey: UGKWLNNFKQWNLO-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 286.42, ALogP 3.1, HBA 2, HBD 2, PSA 41.13, QED 0.89
Compound (SMILES): O=C(NCc1ccc(-c2cc(Cl)cc(Cl)c2)cc1)[C@@H]1CCCN1
InChIKey: NIJDBDOHWSEGPP-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 349.26, ALogP 4.03, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): O=C(NCc1ccc(Oc2cccc(F)c2)cc1)[C@@H]1CCCN1
InChIKey: BKFZBOYAKKRCFR-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 314.36, ALogP 2.99, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): O=C(NCc1ccc(OCc2ccccc2)cc1)[C@@H]1CCCN1
InChIKey: RRCBFAKQOPNBBC-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 310.4, ALogP 2.63, HBA 3, HBD 2, PSA 50.36, QED 0.86
Compound (SMILES): COc1cc(OC2CCC(C)(C)CC2)c(F)cc1CNC(=O)[C@@H]1CCCN1
InChIKey: FGJOAGVKQWXJAD-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 378.49, ALogP 3.55, HBA 4, HBD 2, PSA 59.59, QED 0.79
Compound (SMILES): CC1(C)CCC(Oc2cc(F)c(CNC(=O)[C@@H]3CCCN3)cc2F)CC1
InChIKey: GBQTUUZWSMRGHG-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 366.45, ALogP 3.68, HBA 3, HBD 2, PSA 50.36, QED 0.84
Compound (SMILES): O=C(O)C[C@@H](Cc1cccc(Cl)c1)NC(=O)c1ccc2ccccc2c1
InChIKey: ZYFOGIZDBANPAZ-LJQANCHMSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of WFYpSPFLE from human Pin1 catalytic domain after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 367.83, ALogP 4.31, HBA 2, HBD 2, PSA 66.4, QED 0.68
Compound (SMILES): O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)c1ccc2ccccc2c1
InChIKey: BALIYMHAXSQORG-GOSISDBHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of WFYpSPFLE from human Pin1 catalytic domain after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 355.34, ALogP 3.54, HBA 2, HBD 2, PSA 66.4, QED 0.74
Compound (SMILES): O=C(O)C[C@@H](Cc1ccc(F)c(F)c1)NC(=O)c1ccc2ccccc2c1
InChIKey: ZVZAYUWJICUFIH-QGZVFWFLSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of WFYpSPFLE from human Pin1 catalytic domain after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 369.37, ALogP 3.93, HBA 2, HBD 2, PSA 66.4, QED 0.69
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)c1ccc2ccccc2c1
InChIKey: MJLLYEPVWGYVBE-GOSISDBHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of WFYpSPFLE from human Pin1 catalytic domain after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 388.25, ALogP 4.57, HBA 2, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): O=C(N[C@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)c1ccc2ccccc2c1
InChIKey: JGAATFACQPEKMB-QGZVFWFLSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of WFYpSPFLE from human Pin1 catalytic domain after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 373.33, ALogP 3.68, HBA 2, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): C/C(=N\OC(=O)c1ccc(Cl)cc1)c1nccs1
InChIKey: KSHSYBSEZAKVGL-OVCLIPMQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 280.74, ALogP 3.38, HBA 5, HBD 0, PSA 51.55, QED 0.49
Compound (SMILES): COc1ccc(C(=O)O/N=C(\C)c2nccs2)cc1
InChIKey: LZDAJNLKAUTBLD-OQLLNIDSSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 276.32, ALogP 2.73, HBA 6, HBD 0, PSA 60.78, QED 0.49
Compound (SMILES): CC1=CC(=NOC(=O)/C=C/c2ccccc2)C=C(C)C1=O
InChIKey: YBJUUAUZLDWNPE-CMDGGOBGSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 281.31, ALogP 3.07, HBA 4, HBD 0, PSA 55.73, QED 0.37
Compound (SMILES): C/C(=N\OC(=O)c1ccccc1)c1nccs1
InChIKey: ZOXAYGSKARQJMU-NTEUORMPSA-N
Target: Serine hydrolase RBBP9 (SINGLE PROTEIN), Homo sapiens
UniProt: O75884
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of Retinoblastoma Binding Protein 9 (RBBP9): Gel-based Activity-Based Protein Profiling (ABPP) IC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1515, AID1537, AID1790, AID2299] Panel member name: Panel member description: RBBP9 IC50 Gel-based ABPP Assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 246.29, ALogP 2.72, HBA 5, HBD 0, PSA 51.55, QED 0.48
Compound (SMILES): CC1(C)CCc2cc(S(=O)(=O)N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)ccc2O1
InChIKey: VQVCAICCJKFKMW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 assessed as ATP product formation by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 486.56, ALogP 2.76, HBA 5, HBD 0, PSA 83.99, QED 0.66
Compound (SMILES): Cn1ccc2cc(S(=O)(=O)N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)ccc21
InChIKey: TWMVCOSDOPHCPT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 455.51, ALogP 2.15, HBA 5, HBD 0, PSA 79.69, QED 0.6
Compound (SMILES): Cc1nc2cc(S(=O)(=O)N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)ccc2s1
InChIKey: RPGCODREHFEDAI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 assessed as ATP product formation by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 473.55, ALogP 2.58, HBA 6, HBD 0, PSA 87.65, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIKey: XSJUVNKSTVZGGZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 assessed as ATP product formation by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 459.49, ALogP 2.36, HBA 6, HBD 0, PSA 89.98, QED 0.7
Compound (SMILES): Nc1c(C(=O)c2ccccc2)oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: MVTRKATTWSOWRH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of human CB1 receptor
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 493.78, ALogP 7.94, HBA 4, HBD 1, PSA 69.12, QED 0.26
Compound (SMILES): CC(C)(C)C(=O)c1oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc2c1N
InChIKey: ZBQRPVYKKFQYEU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of human CB1 receptor
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 473.79, ALogP 7.93, HBA 4, HBD 1, PSA 69.12, QED 0.31
Compound (SMILES): CC(C)(C)C(=O)c1oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2c1N
InChIKey: VRYKHTZYQIFBKP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of human CB1 receptor
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 439.34, ALogP 7.28, HBA 4, HBD 1, PSA 69.12, QED 0.34
Compound (SMILES): CC(C)(O)C(=O)c1oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2c1N
InChIKey: IUVWYQRMCLECAF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of human CB1 receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 441.31, ALogP 6, HBA 5, HBD 2, PSA 89.35, QED 0.38
Compound (SMILES): Cc1ccc(NC(=O)CCCCC(=O)NO)c(C)c1
InChIKey: ITHRXJHJBAWJPC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Ex vivo inhibition of human HDAC1 in human Caco-2 cells by fluorometric cellular activity assay
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 264.32, ALogP 2.31, HBA 3, HBD 3, PSA 78.43, QED 0.42
Compound (SMILES): Cc1ccc(C)c(NC(=O)CCCCC(=O)NO)c1
InChIKey: KDJKXTVCMCRERB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Ex vivo inhibition of human HDAC1 in human Caco-2 cells by fluorometric cellular activity assay
Measurement: IC50 = 1142 nM (pChEMBL 5.940000057220459)
Descriptors: MW 264.32, ALogP 2.31, HBA 3, HBD 3, PSA 78.43, QED 0.42
Compound (SMILES): Cc1cccc(C)c1NC(=O)CCCCC(=O)NO
InChIKey: XTVDLARVBFOJBV-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Ex vivo inhibition of human HDAC3 in human Caco-2 cells by fluorometric cellular activity assay
Measurement: IC50 = 4989 nM (pChEMBL 5.300000190734863)
Descriptors: MW 264.32, ALogP 2.31, HBA 3, HBD 3, PSA 78.43, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)CCCCC(=O)NO)cc1C
InChIKey: SYCMLNJYYUSBNQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Ex vivo inhibition of human HDAC1 in human Caco-2 cells by fluorometric cellular activity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 264.32, ALogP 2.31, HBA 3, HBD 3, PSA 78.43, QED 0.42
Compound (SMILES): Cc1cc(C)cc(NC(=O)CCCCC(=O)NO)c1
InChIKey: PUNQWCKAEICRST-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Ex vivo inhibition of human HDAC1 in human Caco-2 cells by fluorometric cellular activity assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 264.32, ALogP 2.31, HBA 3, HBD 3, PSA 78.43, QED 0.42
Compound (SMILES): CC(c1ccncc1)c1c(CCN(C)C)sc2ccccc12
InChIKey: MDTGYTUAMOVSAG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells after 90 mins by scintillation counting
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 310.47, ALogP 4.55, HBA 3, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): Cc1ccnc(C(C)c2c(CCN(C)C)sc3ccccc23)c1
InChIKey: HFLPUFFCCFMOMB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells after 90 mins by scintillation counting
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 324.49, ALogP 4.86, HBA 3, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): COc1cccc(C(C)c2c(CCN(C)C)sc3ccccc23)n1
InChIKey: VVIWSBGDDVESJJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells after 90 mins by scintillation counting
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 340.49, ALogP 4.56, HBA 4, HBD 0, PSA 25.36, QED 0.66
Compound (SMILES): CC(c1cccc(F)n1)c1c(CCN(C)C)sc2ccccc12
InChIKey: WIKAXVDAJYMGCT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells after 90 mins by scintillation counting
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 328.46, ALogP 4.69, HBA 3, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): Cc1cccnc1[C@H](C)c1c(CCN(C)C)sc2ccccc12
InChIKey: KJQCJXUDPPZASI-OAHLLOKOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells after 90 mins by scintillation counting
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 324.49, ALogP 4.86, HBA 3, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): COc1cccnc1[C@H](C)c1c(CCN(C)C)sc2ccccc12
InChIKey: SROGIGROUAOOFN-CQSZACIVSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells after 90 mins by scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 340.49, ALogP 4.56, HBA 4, HBD 0, PSA 25.36, QED 0.66
Compound (SMILES): Cn1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)c2ccccc21
InChIKey: IBKQDXXHRSSNHV-SOFYXZRVSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 307.31, ALogP 3.21, HBA 5, HBD 2, PSA 71.69, QED 0.68
Compound (SMILES): Cn1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)c2c(-c3ccccc3)cccc21
InChIKey: YBGVHKWNMWSUMT-FBHDLOMBSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 383.4, ALogP 4.87, HBA 5, HBD 2, PSA 71.69, QED 0.48
Compound (SMILES): Cn1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)c2cccnc21
InChIKey: IOUIHCWMVAPKAD-RZNTYIFUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 308.29, ALogP 2.6, HBA 6, HBD 2, PSA 84.58, QED 0.68
Compound (SMILES): Cn1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)c2c(-c3ccccc3)ccnc21
InChIKey: HGOMTYLJLJSWLU-OCKHKDLRSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 384.39, ALogP 4.27, HBA 6, HBD 2, PSA 84.58, QED 0.5
Compound (SMILES): NC(=O)c1sc2nc3c(c(-c4ccccc4)c2c1N)CCCCCC3
InChIKey: ZZIIJELTXQDWLX-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of GST tagged eEf2K expressed in Escherichia coli by fluorometric method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 351.48, ALogP 4.3, HBA 4, HBD 2, PSA 82, QED 0.72
Compound (SMILES): NC(=O)c1sc2nc3c(c(-c4ccc(C(=O)O)cc4)c2c1N)CCCCCC3
InChIKey: GBWKMOBOMPRFBT-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of GST tagged eEf2K expressed in Escherichia coli by fluorometric method
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 395.48, ALogP 4, HBA 5, HBD 3, PSA 119.3, QED 0.62
Compound (SMILES): COc1ccc(F)c(-c2c3c(nc4sc(C(N)=O)c(N)c24)CCCCCC3)c1
InChIKey: RQNWGWGBJQVCKD-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of GST tagged eEf2K expressed in Escherichia coli by fluorometric method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 399.49, ALogP 4.45, HBA 5, HBD 2, PSA 91.23, QED 0.68
Compound (SMILES): Cc1cccc(-c2c3c(nc4sc(C(N)=O)c(N)c24)CCCCCC3)c1
InChIKey: FXYBNZRRMHLSKX-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of GST tagged eEf2K expressed in Escherichia coli by fluorometric method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 365.5, ALogP 4.61, HBA 4, HBD 2, PSA 82, QED 0.7