lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccccc1)N(CCn1ncc3c1nc(N)n1nc(-c4ccco4)nc31)CC2
InChIKey: WQKKBJJIAPXMJO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 550.62, ALogP 4.18, HBA 11, HBD 1, PSA 121.76, QED 0.3
Compound (SMILES): COCCOc1cccc2c1CN(CCn1ncc3c1nc(N)n1nc(-c4ccco4)nc31)CC2
InChIKey: KAMBRAXVIADTNI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 474.53, ALogP 2.4, HBA 11, HBD 1, PSA 121.76, QED 0.34
Compound (SMILES): COc1ccc2c(c1)CCN(CCn1ncc3c1nc(N)n1nc(-c4ccco4)nc31)C2
InChIKey: DRWJPOTZQUCTJY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 430.47, ALogP 2.38, HBA 10, HBD 1, PSA 112.53, QED 0.45
Compound (SMILES): COc1ccc2c(c1)CN(CCn1ncc3c1nc(N)n1nc(-c4ccco4)nc31)CC2
InChIKey: WOQYUHFMBSSZLC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 430.47, ALogP 2.38, HBA 10, HBD 1, PSA 112.53, QED 0.45
Compound (SMILES): CCCCC(=O)c1c[nH]c2ccccc2c1=O
InChIKey: JYKXGGXAKPOFML-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 229.28, ALogP 2.9, HBA 2, HBD 1, PSA 49.93, QED 0.82
Compound (SMILES): CCCCC(=O)c1c[nH]c2ccc(Cc3ccccc3)cc2c1=O
InChIKey: TUYGGVAJDAZCIC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 319.4, ALogP 4.49, HBA 2, HBD 1, PSA 49.93, QED 0.68
Compound (SMILES): NC(=O)Nc1sc(-c2ccc(Cl)cc2)cc1C(=O)N[C@H]1CCCNC1
InChIKey: MZBVMTJFZZINAF-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 378.89, ALogP 3.04, HBA 4, HBD 4, PSA 96.25, QED 0.66
Compound (SMILES): NC(=O)Nc1sc(-c2cccc(C(N)=O)c2)cc1C(=O)N[C@H]1CCCNC1
InChIKey: STEKGODIZRZXPX-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 387.47, ALogP 1.49, HBA 5, HBD 5, PSA 139.34, QED 0.53
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@H]3CCCNC3)c(NC(N)=O)s2)cc1
InChIKey: BKBOPZCRBCJLJD-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 358.47, ALogP 2.7, HBA 4, HBD 4, PSA 96.25, QED 0.68
Compound (SMILES): N#Cc1ccc(-c2cc(C(=O)N[C@H]3CCCNC3)c(NC(N)=O)s2)cc1
InChIKey: MNFQKQFALPLTFJ-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 369.45, ALogP 2.26, HBA 5, HBD 4, PSA 120.04, QED 0.66
Compound (SMILES): NC(=O)Nc1sc(-c2ccc(C(F)(F)F)cc2)cc1C(=O)N[C@H]1CCCNC1
InChIKey: UDSXVNXEFKMNPJ-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 412.44, ALogP 3.41, HBA 4, HBD 4, PSA 96.25, QED 0.62
Compound (SMILES): N=C(N)N/N=C/c1ccc(OCc2ccc3no[n+]([O-])c3c2)cc1
InChIKey: LCOVEKMKYAKULE-QGMBQPNBSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi Tulahuen 2 epimastigote cruzipain by spectrophotometry
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 326.32, ALogP 0.86, HBA 6, HBD 3, PSA 136.46, QED 0.28
Compound (SMILES): [O-][n+]1onc2ccc(/C=N/N=C/c3ccccc3O)cc21
InChIKey: ITDFRRJOTMLJTA-BVXMOGEKSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi Tulahuen 2 epimastigote cruzipain by spectrophotometry
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 282.26, ALogP 1.62, HBA 6, HBD 1, PSA 97.92, QED 0.45
Compound (SMILES): [O-][n+]1onc2ccc(/C=N/N=C/c3ccc(O)cc3)cc21
InChIKey: CNKBGCFHUOSASW-BVXMOGEKSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi Tulahuen 2 epimastigote cruzipain by spectrophotometry
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 282.26, ALogP 1.62, HBA 6, HBD 1, PSA 97.92, QED 0.45
Compound (SMILES): [O-][n+]1onc2ccc(/C=N/N=C/c3ccc(O)c(Br)c3)cc21
InChIKey: XAKGHVURVHYXGW-GDWCLCACSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi Tulahuen 2 epimastigote cruzipain by spectrophotometry
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 361.15, ALogP 2.38, HBA 6, HBD 1, PSA 97.92, QED 0.44
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cccc(N)c3)cc2)ccc1C(=O)O
InChIKey: FBNLQTLDGXMFSU-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 434.54, ALogP 4.29, HBA 5, HBD 4, PSA 104.81, QED 0.28
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3ccc(N)cc3)cc2)ccc1C(=O)O
InChIKey: AUGGMUVNPWIEHR-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 434.54, ALogP 4.29, HBA 5, HBD 4, PSA 104.81, QED 0.28
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)cc2)ccc1C(=O)O
InChIKey: XSYODGSTDUWSRP-VWLOTQADSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 528.63, ALogP 3.78, HBA 7, HBD 5, PSA 145.19, QED 0.18
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)ccc1C(=O)O
InChIKey: YNNCJPLSEBDJPD-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 420.51, ALogP 4.1, HBA 5, HBD 3, PSA 91.68, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccc(F)cc2F)cc1
InChIKey: YXPIMUNGKKJYBC-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 430.43, ALogP 3.96, HBA 4, HBD 2, PSA 92.34, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccc(F)c(F)c2)cc1
InChIKey: WXUSNHOPQDFFEE-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 430.43, ALogP 3.96, HBA 4, HBD 2, PSA 92.34, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2cccc(F)c2F)cc1
InChIKey: WZNHBLZWUKXSCI-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 430.43, ALogP 3.96, HBA 4, HBD 2, PSA 92.34, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccn2)cc1
InChIKey: UBJCFGLKFLNTNI-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 395.44, ALogP 3.07, HBA 5, HBD 2, PSA 105.23, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2cccnc2)cc1
InChIKey: SJXMTWOHEIRDFM-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 395.44, ALogP 3.07, HBA 5, HBD 2, PSA 105.23, QED 0.62
Compound (SMILES): O=S(=O)(Cc1ccccc1)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1
InChIKey: RLAIGUGLSKRKCK-AZGAKELHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 436.62, ALogP 4.19, HBA 3, HBD 0, PSA 40.62, QED 0.65
Compound (SMILES): O=S(=O)(c1ccccc1)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1
InChIKey: ZTYMTRMBGCVJFI-WIOPSUGQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 422.59, ALogP 4.05, HBA 3, HBD 0, PSA 40.62, QED 0.71
Compound (SMILES): O=C(c1cccnc1)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1
InChIKey: ZUWDVJXHUDWITK-LADGPHEKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 387.53, ALogP 3.9, HBA 3, HBD 0, PSA 36.44, QED 0.78
Compound (SMILES): O=C(Cc1ccccc1)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1
InChIKey: LKWMXBVVUJGXGW-AZGAKELHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 400.57, ALogP 4.43, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1cncnc1
InChIKey: SJHUSHHZUDUTHB-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 400.36, ALogP 4.31, HBA 4, HBD 2, PSA 83.98, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cccnc1
InChIKey: RAKQGQRMHIXLRO-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 399.37, ALogP 4.91, HBA 3, HBD 2, PSA 71.09, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1ccc(N)nc1
InChIKey: MAXWPKHIRAUGLM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 414.39, ALogP 4.5, HBA 4, HBD 3, PSA 97.11, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1Cc2ccc(C(C)(C)C)cc2C1
InChIKey: MGEZDMVLBCQNTJ-LRDDRELGSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.44, ALogP 3.2, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1Cc2ccc(C(F)(F)F)cc2C1
InChIKey: NQPUPFJUBUYHBO-ZANVPECISA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.32, ALogP 2.92, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1Cc2ccc(Br)cc2C1
InChIKey: ZENPUNDWTANFFC-ZANVPECISA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 311.22, ALogP 2.66, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1Cc2ccc(I)cc2C1
InChIKey: UORZNKDJMOSTPS-ZANVPECISA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 358.22, ALogP 2.51, HBA 2, HBD 1, PSA 46.33, QED 0.84
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1Cc2ccc([N+](=O)[O-])cc2C1
InChIKey: JJGJCWUFWXUJGW-ZANVPECISA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 277.32, ALogP 1.81, HBA 4, HBD 1, PSA 89.47, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1Cc2ccc(N=[N+]=[N-])cc2C1
InChIKey: DBXLFQKUFGRJNB-ZANVPECISA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.34, ALogP 2.84, HBA 3, HBD 1, PSA 95.09, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1Cc2cccnc2C1
InChIKey: SLVUQLXWPWHPBQ-CABZTGNLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 56900 nM (pChEMBL 4.25)
Descriptors: MW 233.31, ALogP 1.3, HBA 3, HBD 1, PSA 59.22, QED 0.86
Compound (SMILES): Nc1cc(Cc2ccc(O)cc2)cc(C(=O)NCc2ccccc2CC(=O)O)c1
InChIKey: RQSCVKBJVYRXTG-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Displacement of [125I]Angiotensin 4 from human recombinant IRAP expressed in CHOK1 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 390.44, ALogP 3.12, HBA 4, HBD 4, PSA 112.65, QED 0.46
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)c1cc(Cc2ccc(O)cc2)cc(NC(=O)[C@@H](N)C(C)C)c1)C(=O)O
InChIKey: BIJUDPHLIRJQPE-YDFBLROQSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Displacement of [125I]Angiotensin 4 from human recombinant IRAP expressed in CHOK1 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 455.56, ALogP 3.13, HBA 5, HBD 5, PSA 141.75, QED 0.37
Compound (SMILES): CSS[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO
InChIKey: HNWDKYWRMBQFDI-HRDYMLBCSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibition of recombinant TK1-mediated phosphorylation of [CH3-3H]deoxythymidine
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 304.39, ALogP 0.5, HBA 7, HBD 2, PSA 84.32, QED 0.79
Compound (SMILES): Cc1cn([C@H]2C[C@H](SSCCN)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: GJFRARRSVSKXNY-KXUCPTDWSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibition of recombinant TK1-mediated phosphorylation of [CH3-3H]deoxythymidine
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 333.44, ALogP -0.17, HBA 8, HBD 3, PSA 110.34, QED 0.49
Compound (SMILES): CCCC(=O)c1c[nH]c2ccc(Cc3ccccc3)cc2c1=O
InChIKey: NAGYYVWENUNCDU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 305.38, ALogP 4.1, HBA 2, HBD 1, PSA 49.93, QED 0.72
Compound (SMILES): O=C(CC1CCCC1)c1c[nH]c2ccc(Cc3ccccc3)cc2c1=O
InChIKey: DHWTVCHLMXAWGK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 345.44, ALogP 4.88, HBA 2, HBD 1, PSA 49.93, QED 0.67
Compound (SMILES): CCCCC(=O)c1c[nH]c2ccc(CCc3ccccc3)cc2c1=O
InChIKey: ULMLVGYYGWVNSC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 333.43, ALogP 4.69, HBA 2, HBD 1, PSA 49.93, QED 0.64
Compound (SMILES): CCCCC(=O)c1c[nH]c2ccc(CCCc3ccccc3)cc2c1=O
InChIKey: VMKZXEMKFBINKN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 347.46, ALogP 5.08, HBA 2, HBD 1, PSA 49.93, QED 0.58
Compound (SMILES): CCCCC(=O)c1c[nH]c2ccc(Cc3ccc4ccccc4c3)cc2c1=O
InChIKey: OKOKWNYOLUGIGN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 369.46, ALogP 5.65, HBA 2, HBD 1, PSA 49.93, QED 0.45
Compound (SMILES): NC(=O)Nc1sc(-c2ccc(N)cc2)cc1C(=O)N[C@H]1CCCNC1
InChIKey: SJWFXKQCFFKYPP-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 359.46, ALogP 1.97, HBA 5, HBD 5, PSA 122.27, QED 0.54
Compound (SMILES): CN(C)c1ccc(-c2cc(C(=O)N[C@H]3CCCNC3)c(NC(N)=O)s2)cc1
InChIKey: CURCEQQYFIGJJK-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 387.51, ALogP 2.45, HBA 5, HBD 4, PSA 99.49, QED 0.63
Compound (SMILES): CC(=O)Nc1cccc(-c2cc(C(=O)N[C@H]3CCCNC3)c(NC(N)=O)s2)c1
InChIKey: NOZVOEXWIZMGFO-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 401.49, ALogP 2.35, HBA 5, HBD 5, PSA 125.35, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cc(C(=O)N[C@H]3CCCNC3)c(NC(N)=O)s2)cc1
InChIKey: OMNHSINPSCFSGB-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 437.55, ALogP 1.76, HBA 6, HBD 5, PSA 142.42, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(=O)N[C@H]3CCCNC3)c(NC(N)=O)s2)cc1
InChIKey: RJXXPEOYQWYUIP-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 422.53, ALogP 1.79, HBA 6, HBD 4, PSA 130.39, QED 0.58
Compound (SMILES): CN[C@@H]1C[C@H](Oc2ccc(Cl)cc2)c2ccccc21
InChIKey: UPUKKBZBVUXCSQ-CVEARBPZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET in human HEK293 cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 273.76, ALogP 4.12, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): N[C@@H]1C[C@H](Oc2ccccc2)c2ccccc21
InChIKey: AFPFOKAYUJMERG-CABCVRRESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET in human HEK293 cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 225.29, ALogP 3.21, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): CN[C@@H]1C[C@H](Oc2ccccc2)c2ccccc21
InChIKey: WNSBUBHOLORHPN-CVEARBPZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET in human HEK293 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 239.32, ALogP 3.47, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): O=C(Nc1cccc(F)c1)c1cccc(Cl)c1
InChIKey: YACAPFWEOQHURP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium fluorescence
Measurement: EC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 249.67, ALogP 3.73, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): C(#Cc1cncnc1)c1ccccc1
InChIKey: HSQDWKSXSIUOJC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxy-PEPy from rat mGluR5 expressed in HEK293A cells
Measurement: Ki = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 180.21, ALogP 1.88, HBA 2, HBD 0, PSA 25.78, QED 0.58
Compound (SMILES): Cc1cccc(C#Cc2cncnc2)c1
InChIKey: WDWDORGIXVCIQC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate-induced response
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 194.24, ALogP 2.18, HBA 2, HBD 0, PSA 25.78, QED 0.6
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3ccc(N)nc3)cc2)ccc1C(=O)O
InChIKey: XWLOUPQGKQPWSU-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 435.52, ALogP 3.68, HBA 6, HBD 4, PSA 117.7, QED 0.36
Compound (SMILES): CC(C)Cc1cc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)ccc1C(=O)O
InChIKey: RIDJNBLBTJSDHV-VWLOTQADSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 418.54, ALogP 4.51, HBA 4, HBD 3, PSA 82.45, QED 0.42
Compound (SMILES): O=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1OC1CCCCC1
InChIKey: WHYGWEJJAHPBQA-SANMLTNESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 460.57, ALogP 5.02, HBA 5, HBD 3, PSA 91.68, QED 0.37
Compound (SMILES): CC(C)Cc1cc(-c2ccc(CCNC[C@H](O)c3ccc(N)nc3)cc2)ccc1C(=O)O
InChIKey: NCHDMAKDMUDOFA-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 0.066 nM (pChEMBL 10.180000305175781)
Descriptors: MW 433.55, ALogP 4.09, HBA 5, HBD 4, PSA 108.47, QED 0.36
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccncc2)cc1
InChIKey: YFKVXAQSVOZHRX-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 395.44, ALogP 3.07, HBA 5, HBD 2, PSA 105.23, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccc(F)cn2)cc1
InChIKey: KEQKLLYBHXLGAB-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 413.43, ALogP 3.21, HBA 5, HBD 2, PSA 105.23, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccc(F)nc2)cc1
InChIKey: ZNNBSEAJFMTHLC-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 413.43, ALogP 3.21, HBA 5, HBD 2, PSA 105.23, QED 0.48
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIKey: FFIMRHNFUYACRL-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.45, ALogP 3.9, HBA 5, HBD 2, PSA 101.57, QED 0.6
Compound (SMILES): CNC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIKey: SZJOCIIHQCCREV-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 409.47, ALogP 3.47, HBA 4, HBD 3, PSA 104.37, QED 0.54
Compound (SMILES): CC(C)C(=O)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1
InChIKey: WRXMGBIIRVOTNL-RBBKRZOGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 352.52, ALogP 3.84, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C(C1CCCC1)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1
InChIKey: UQBZBQNSUZGXQM-LADGPHEKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 378.56, ALogP 4.38, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): O=C(CO)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1
InChIKey: IEKCOXKNCRBHNT-AZUAARDMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 340.47, ALogP 2.18, HBA 3, HBD 1, PSA 43.78, QED 0.89
Compound (SMILES): CC(C)C(=O)N1C[C@@H]2CC=C(c3ccc(CCN4CCC[C@H]4C)cc3)[C@@H]2C1
InChIKey: RDNPZTXOIOQUEZ-RZFNWQHOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 366.55, ALogP 4.23, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(C2=CC[C@H]3CN(C(=O)C4CCCC4)C[C@@H]23)cc1
InChIKey: GTGSXNOVBVKEGX-HFRGRHLUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 392.59, ALogP 4.77, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CN(Cc1cccc2c1S(=O)(=O)N=C2C1=C(O)[C@H](C(C)(C)C)N(Cc2ccc(F)c(Cl)c2)C1=O)S(C)(=O)=O
InChIKey: LDWPXQINFZONNW-HSZRJFAPSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HSV1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 584.09, ALogP 3.63, HBA 6, HBD 1, PSA 124.42, QED 0.55
Compound (SMILES): CC(=O)Nc1ncc(NC(=O)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cn1
InChIKey: ZGLMCRPSORXWEG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 457.41, ALogP 4.27, HBA 5, HBD 3, PSA 113.08, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cn1
InChIKey: CRVJWQKUGJBXHH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 456.42, ALogP 4.87, HBA 4, HBD 3, PSA 100.19, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1C(=O)Nc1ccc(N)nc1
InChIKey: HPDLKXDNZNNSKS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 414.39, ALogP 4.5, HBA 4, HBD 3, PSA 97.11, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)NC2CCCCC2)cc1C(=O)Nc1ccc(N)nc1
InChIKey: JOSMRHNPNGATRD-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 352.44, ALogP 3.29, HBA 4, HBD 3, PSA 97.11, QED 0.79
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1Cc2cccc(F)c2C1
InChIKey: WMTZTXQJZSAPGO-RNCFNFMXSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 250.32, ALogP 2.04, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1Cc2ccc(F)cc2C1
InChIKey: MMZVCOZOFNZWBM-RNCFNFMXSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 250.32, ALogP 2.04, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1Cc2ccc(C)cc2C1
InChIKey: RMXOOIQDPYAURR-RISCZKNCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 246.35, ALogP 2.21, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1Cc2ccc(C(F)(F)F)cc2C1
InChIKey: NQPUPFJUBUYHBO-RNCFNFMXSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.32, ALogP 2.92, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): NCCCC[C@H](N)C(=O)N1Cc2ccccc2C1
InChIKey: NRUIYKIBILMTRY-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 247.34, ALogP 0.99, HBA 3, HBD 2, PSA 72.35, QED 0.76
Compound (SMILES): N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N1Cc2ccccc2C1
InChIKey: LBOXLOYSUHPZPD-FQEVSTJZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 381.48, ALogP 2.95, HBA 4, HBD 2, PSA 84.66, QED 0.69
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): COc1ccc(-c2c(C)noc2[C@@H]2C3CCC(C[C@@H]2c2ccc(C)cc2)N3C)cc1.Cl
InChIKey: RBLJKXZFEKSSRK-AEPIDVSQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 402.54, ALogP 5.7, HBA 4, HBD 0, PSA 38.5, QED 0.56
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C.Cl
InChIKey: PIQVDUKEQYOJNR-VZXSFKIWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CN1C2CCC1[C@@H](c1cc(Cc3ccc(F)cc3)no1)[C@@H](c1ccc(Cl)cc1)C2.Cl
InChIKey: VSZILPWZKJQRHV-LIAHKDQHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 410.92, ALogP 5.79, HBA 3, HBD 0, PSA 29.27, QED 0.54
Compound (SMILES): Cc1ccc([C@H]2CC3CCC([C@H]2c2cc(Cc4ccc(F)cc4)no2)N3C)cc1.Cl
InChIKey: SAYSUZYFOLMWGB-FOYRJYEQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 390.5, ALogP 5.45, HBA 3, HBD 0, PSA 29.27, QED 0.59
Compound (SMILES): CN1C2CCC1[C@@H](c1cc(Cc3ccc(Cl)cc3)no1)[C@@H](c1ccc(Cl)cc1)C2.Cl
InChIKey: IRDYKJUJFKVPBO-LIAHKDQHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 427.38, ALogP 6.31, HBA 3, HBD 0, PSA 29.27, QED 0.49
Compound (SMILES): Cc1ccc([C@H]2CC3CCC([C@H]2c2cc(Cc4ccc(Cl)cc4)no2)N3C)cc1.Cl
InChIKey: IZIPWOZWZWBTMH-FOYRJYEQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from DAT
Measurement: IC50 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 406.96, ALogP 5.96, HBA 3, HBD 0, PSA 29.27, QED 0.53
Compound (SMILES): CCCCC(=O)c1c[nH]c2ccc(Cc3ccncc3)cc2c1=O
InChIKey: RKXGEVUMNLOCDX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 320.39, ALogP 3.89, HBA 3, HBD 1, PSA 62.82, QED 0.7
Compound (SMILES): CCCCC(=O)c1c[nH]c2ccc(Cc3cccnc3)cc2c1=O
InChIKey: LTRYPGNCHZSXSI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 320.39, ALogP 3.89, HBA 3, HBD 1, PSA 62.82, QED 0.7
Compound (SMILES): CCCCC(=O)c1c[nH]c2ccc(Cc3ccccn3)cc2c1=O
InChIKey: KKXPFXBGMGQSMA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 320.39, ALogP 3.89, HBA 3, HBD 1, PSA 62.82, QED 0.7
Compound (SMILES): O=C(CC1CCCC1)c1c[nH]c2ccc(Cc3cccnc3)cc2c1=O
InChIKey: LHGSGTVATLBNGO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 346.43, ALogP 4.28, HBA 3, HBD 1, PSA 62.82, QED 0.7
Compound (SMILES): CCCCC(=O)c1cc(=O)c2c([nH]1)CCCC2
InChIKey: UBZGCHSBAOJHLE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 233.31, ALogP 2.63, HBA 2, HBD 1, PSA 49.93, QED 0.81
Compound (SMILES): CC(=O)c1ccc(-c2cc(C(=O)N[C@H]3CCCNC3)c(NC(N)=O)s2)cc1
InChIKey: LILZBQJGXXRVSP-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 386.48, ALogP 2.59, HBA 5, HBD 4, PSA 113.32, QED 0.59
Compound (SMILES): NC(=O)Nc1sc(-c2cccs2)cc1C(=O)N[C@H]1CCCNC1
InChIKey: RUGWGTBYKSIEGK-VIFPVBQESA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 350.47, ALogP 2.45, HBA 5, HBD 4, PSA 96.25, QED 0.68
Compound (SMILES): NC(=O)Nc1sc(-c2ccsc2)cc1C(=O)N[C@H]1CCCNC1
InChIKey: PBCBIZJDVCDFNU-JTQLQIEISA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 350.47, ALogP 2.45, HBA 5, HBD 4, PSA 96.25, QED 0.68
Compound (SMILES): NC(=O)Nc1sc(-c2cccnc2)cc1C(=O)N[C@H]1CCCNC1
InChIKey: GCSKSASBAPPULE-NSHDSACASA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 345.43, ALogP 1.78, HBA 5, HBD 4, PSA 109.14, QED 0.68
Compound (SMILES): NC(=O)Nc1sc(-c2ccncc2)cc1C(=O)N[C@H]1CCCNC1
InChIKey: BOVCEHCRQKNWHU-NSHDSACASA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 345.43, ALogP 1.78, HBA 5, HBD 4, PSA 109.14, QED 0.68
Compound (SMILES): CN(C)[C@@H]1C[C@H](Oc2ccccc2)c2ccccc21
InChIKey: DTIHRSKIBFPMSD-SJORKVTESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET in human HEK293 cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 253.34, ALogP 3.81, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): N[C@@H]1C[C@H](Oc2ccc(Cl)cc2)c2ccccc21
InChIKey: XVISEQWOYJEMBG-CABCVRRESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET in human HEK293 cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 259.74, ALogP 3.86, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): CN(C)[C@@H]1C[C@H](Oc2ccc(Cl)cc2)c2ccccc21
InChIKey: NNOXYEGAVKKWOL-SJORKVTESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET in human HEK293 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 287.79, ALogP 4.47, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): COc1ccc(O[C@H]2C[C@@H](N(C)C)c3ccccc32)cc1
InChIKey: DQMYTSCZLQLEID-MSOLQXFVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET in human HEK293 cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 283.37, ALogP 3.82, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CN[C@@H]1C[C@H](Oc2ccccc2C)c2ccccc21
InChIKey: WPKZZLMFEYGCJR-WBVHZDCISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET in human HEK293 cells
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 253.34, ALogP 3.78, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): Cc1ccccc1O[C@H]1C[C@@H](N(C)C)c2ccccc21
InChIKey: NBLMTDPDGYITGF-AEFFLSMTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET in human HEK293 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 267.37, ALogP 4.12, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): COc1ccccc1O[C@H]1C[C@@H](N(C)C)c2ccccc21
InChIKey: CAAOEKZYPZJLCR-QAPCUYQASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET in human HEK293 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 283.37, ALogP 3.82, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): Clc1cccc(C#Cc2cncnc2)c1
InChIKey: BYUKCJHVLPJKLQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium fluorescence
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 214.66, ALogP 2.53, HBA 2, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): FC(F)(F)c1cccc(C#Cc2cncnc2)c1
InChIKey: PWWAAXCSULLLOB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium fluorescence
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 248.21, ALogP 2.9, HBA 2, HBD 0, PSA 25.78, QED 0.67
Compound (SMILES): Cc1cc(C#Cc2cncnc2)ccc1F
InChIKey: DCUICHQOGTUMNS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium fluorescence
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 212.23, ALogP 2.32, HBA 2, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): Fc1cc(F)cc(C#Cc2cncnc2)c1
InChIKey: AFBRTODAYUUWDJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium fluorescence
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 216.19, ALogP 2.15, HBA 2, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): C(#Cc1cncnc1)c1ccc(-c2ccccc2)cc1
InChIKey: WSPLFBLWQURLSJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium fluorescence
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 256.31, ALogP 3.54, HBA 2, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): Cc1ccc(C)c(C#Cc2cncnc2)c1
InChIKey: XOIZHMAWDAZINA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium fluorescence
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 208.26, ALogP 2.49, HBA 2, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): Cc1ccc(C#Cc2cncnc2)cc1
InChIKey: ZOMOIRLSPVPXOT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGluR5 expressed in HEK293A cells
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 194.24, ALogP 2.18, HBA 2, HBD 0, PSA 25.78, QED 0.6
Compound (SMILES): CCc1ccc(C#Cc2cncnc2)cc1
InChIKey: NVBZLNWRSKYNBQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGluR5 expressed in HEK293A cells
Measurement: EC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 208.26, ALogP 2.44, HBA 2, HBD 0, PSA 25.78, QED 0.67
Compound (SMILES): Nc1ccc([C@@H](O)CNCCc2ccc(-c3ccc(C(=O)O)c(OC4CCCCC4)c3)cc2)cn1
InChIKey: DJTFHPYTDCJUNI-VWLOTQADSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 475.59, ALogP 4.61, HBA 6, HBD 4, PSA 117.7, QED 0.32
Compound (SMILES): C[C@H](Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: UDSXXZFTNZSJDL-MWTRTKDXSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 409.91, ALogP 4.96, HBA 3, HBD 3, PSA 69.56, QED 0.49
Compound (SMILES): C[C@@H](Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: UDSXXZFTNZSJDL-HJPURHCSSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 409.91, ALogP 4.96, HBA 3, HBD 3, PSA 69.56, QED 0.49
Compound (SMILES): CC(C)Oc1cc(-c2ccc(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)O
InChIKey: KALUJOSCRARWJO-CJAUYULYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immuno assay
Measurement: EC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 467.99, ALogP 5.75, HBA 4, HBD 3, PSA 78.79, QED 0.35
Compound (SMILES): CN(C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIKey: IONUZUYJIIWEOG-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 423.49, ALogP 3.81, HBA 4, HBD 2, PSA 95.58, QED 0.59
Compound (SMILES): O=C(NCCCN1CCCCC1)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIKey: KZLRUEFFWHYSAT-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 520.66, ALogP 4.72, HBA 5, HBD 3, PSA 107.61, QED 0.26
Compound (SMILES): O=C(NCCCN1CCCC(F)C1)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIKey: GOZNVRMZHQLGIB-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 538.65, ALogP 4.66, HBA 5, HBD 3, PSA 107.61, QED 0.26
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(C2=CC[C@H]3CN(C(=O)c4ccccc4)C[C@@H]23)cc1
InChIKey: CXSRZRVFUKIDBY-UGIARPQZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 400.57, ALogP 4.89, HBA 2, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): O=C[C@H](CCc1ccccc1)n1cccc(NC(=O)OCc2ccccc2)c1=O
InChIKey: IABRWLMQSLYNJA-FQEVSTJZSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NBA7
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-3
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 390.44, ALogP 3.97, HBA 5, HBD 1, PSA 77.4, QED 0.59