lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCCC1CCN(Cc1ccc2ccc(C(=N)N)cc2c1)C(=O)c1cccc2ccccc12
InChIKey: DQNLQLNKDWCSDB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant towards human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 464.61, ALogP 5.4, HBA 3, HBD 2, PSA 73.42, QED 0.28
Compound (SMILES): N[C@@H](CC(=O)N1CCc2nn(CC(F)(F)F)c(C(F)(F)F)c2C1)Cc1cc(F)ccc1F
InChIKey: IIIUOGQBWUGOHS-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against human dipeptidylpeptidase 8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.36, ALogP 3.59, HBA 4, HBD 1, PSA 64.15, QED 0.68
Compound (SMILES): N=C(N)c1ccc2ccc(CN(CCc3ccccn3)C(=O)c3cccc4ccccc34)cc2c1
InChIKey: CJAWEOGUOUPXIB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant towards human thrombin
Measurement: Ki = 4764 nM (pChEMBL 5.320000171661377)
Descriptors: MW 458.57, ALogP 5.56, HBA 3, HBD 2, PSA 83.07, QED 0.25
Compound (SMILES): Cc1c2c(nn1-c1ccc(F)cc1)CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2
InChIKey: NSQJUUYMGHASTO-GOSISDBHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against human dipeptidylpeptidase 8
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 428.46, ALogP 3.44, HBA 4, HBD 1, PSA 64.15, QED 0.68
Compound (SMILES): CN1CCN(CCCN(Cc2ccc3ccc(C(=N)N)cc3c2)C(=O)c2cccc3ccccc23)CC1
InChIKey: WXYPSKYUXBLDDI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant towards human thrombin
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 493.66, ALogP 4.56, HBA 4, HBD 2, PSA 76.66, QED 0.28
Compound (SMILES): Cn1nc2c(c1-c1ccc(F)cc1)CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2
InChIKey: GRHMRHNIZJJFEZ-GOSISDBHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against human dipeptidylpeptidase 8
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 428.46, ALogP 3.35, HBA 4, HBD 1, PSA 64.15, QED 0.68
Compound (SMILES): N[C@@H](CC(=O)N1CCc2n[nH]c(C(F)(F)F)c2C1)Cc1cc(F)ccc1F
InChIKey: JPHOAWUKOBXEQB-LLVKDONJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against human dipeptidylpeptidase 8
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 388.34, ALogP 2.55, HBA 3, HBD 2, PSA 75.01, QED 0.79
Compound (SMILES): Cc1nc2c(s1)CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2
InChIKey: BOOKRVRRHIOXGW-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against human dipeptidylpeptidase 8
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 351.42, ALogP 2.57, HBA 4, HBD 1, PSA 59.22, QED 0.92
Compound (SMILES): N[C@@H](CC(=O)N1CCc2n[nH]c(-c3ccc(F)cc3)c2C1)Cc1cc(F)ccc1F
InChIKey: OZNXZBJJNMKGAB-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against human dipeptidylpeptidase 8
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 414.43, ALogP 3.34, HBA 3, HBD 2, PSA 75.01, QED 0.67
Compound (SMILES): CCOC(=O)c1ccc2on(C[C@@H]3C[C@H]4c5ccccc5Oc5ccc(Br)cc5[C@H]4O3)c2c1
InChIKey: JMQMMIFWZQJNDI-KMEZTADASA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro binding affinity against 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand expressed in CHO cells
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 508.37, ALogP 6.59, HBA 6, HBD 0, PSA 62.83, QED 0.29
Compound (SMILES): COc1cccc(C(=O)N2CCCC2)c1OCc1csc(-c2ccc(Cl)cc2)n1
InChIKey: HYAZLEWRQQTIKR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against Na v1.7 channel electrophysiology in inactivated state expressed in HEK293 cells using Voltage/Ion Probe Reader (VIPR) assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 428.94, ALogP 5.29, HBA 5, HBD 0, PSA 51.66, QED 0.54
Compound (SMILES): N[C@@H](CC(=O)N1CCc2sc(C(F)(F)F)nc2C1)Cc1cc(F)ccc1F
InChIKey: QFRBMPGOAHESTA-LLVKDONJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against human dipeptidylpeptidase 8
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 405.39, ALogP 3.28, HBA 4, HBD 1, PSA 59.22, QED 0.79
Compound (SMILES): Brc1ccc2c(c1)[C@H]1O[C@H](Cn3oc4ccc(CN5CCOCC5)cc43)C[C@H]1c1ccccc1O2
InChIKey: RSLIYCZOUUDQMA-AHPZTNMXSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro binding affinity against 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand expressed in CHO cells
Measurement: Ki = 4105 nM (pChEMBL 5.389999866485596)
Descriptors: MW 535.44, ALogP 6.25, HBA 6, HBD 0, PSA 49, QED 0.31
Compound (SMILES): CN(C)C[C@@H]1C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@H]2O1
InChIKey: RHPCETHLGGFAQB-RFUYNDQBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro binding affinity against 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 329.83, ALogP 4.62, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): CN(C)C[C@H]1C[C@H]2c3ccccc3Oc3ccc(Br)cc3[C@H]2O1
InChIKey: FXHLGRYCQSRFHY-WTANOLMUSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro binding affinity against 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand expressed in CHO cells
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 374.28, ALogP 4.73, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): O=C(COP(=O)(O)O)NO
InChIKey: BAXHHWZKQZIJID-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase class 2 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AB71
Assay: Inhibitory activity against class II FBP aldolase from Escherichia coli
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 171.04, ALogP -1.4, HBA 4, HBD 4, PSA 116.09, QED 0.24
Compound (SMILES): Cc1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)oc2ccccc2c1=O
InChIKey: GTQCEBKREVJDGA-HNNXBMFYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain using Suc-Leu-Tyr-AMC fluorogenic substrate after 30 mins by spectrofluorimetry
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 378.38, ALogP 1.5, HBA 5, HBD 2, PSA 119.47, QED 0.63
Compound (SMILES): CN(C)C[C@H]1C[C@H]2c3ccccc3Oc3ccccc3[C@@H]2O1
InChIKey: KUCRPWOVGMMXDP-AZOIQLNYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro binding affinity against 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand expressed in CHO cells
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 295.38, ALogP 3.97, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): N=C(N)c1ccc2ccc(CN(CCCN3CCOCC3)C(=O)c3cccc4ccccc34)cc2c1
InChIKey: GHXTWARRZXHEMQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant towards human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 480.61, ALogP 4.64, HBA 4, HBD 2, PSA 82.65, QED 0.28
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccc(Br)cc4)c(F)c3)nc2c1
InChIKey: LKBXWNYXDMSFQU-ONNFQVAWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: In vitro inhibitory concentration against Cytochrome P450 2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 495.3, ALogP 5.68, HBA 4, HBD 2, PSA 92.43, QED 0.34
Compound (SMILES): N=C(N)c1ccc2ccc(CN(CCC[n+]3cc[nH]c3)C(=O)c3cccc4ccccc34)cc2c1
InChIKey: DXHIHLHABLPFQM-UHFFFAOYSA-O
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant towards human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 462.58, ALogP 4.63, HBA 2, HBD 3, PSA 89.85, QED 0.18
Compound (SMILES): Cn1nc(C(F)(F)C(F)(F)F)c2c1CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2
InChIKey: LLHCCPGFNMJEGP-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against human dipeptidylpeptidase 8
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 452.37, ALogP 3.2, HBA 4, HBD 1, PSA 64.15, QED 0.71
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCNC2
InChIKey: AIXQQSTVOSFSMO-RBOXIYTFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 3 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 11290 nM (pChEMBL 4.949999809265137)
Descriptors: MW 273.33, ALogP 1.51, HBA 4, HBD 2, PSA 50.72, QED 0.76
Compound (SMILES): Cn1nc(C(F)(F)F)c2c1CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2
InChIKey: QSAFZHITNVPHCE-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against human dipeptidylpeptidase 8
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 402.37, ALogP 2.56, HBA 4, HBD 1, PSA 64.15, QED 0.8
Compound (SMILES): N[C@@H](CC(=O)N1CCc2nc(-c3ccc(F)cc3)sc2C1)Cc1cc(F)ccc1F
InChIKey: LRGMUQFAJNIPGS-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against human dipeptidylpeptidase 8
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 431.48, ALogP 4.07, HBA 4, HBD 1, PSA 59.22, QED 0.66
Compound (SMILES): Brc1ccc2c(c1)[C@H]1O[C@H](Cn3oc4ccc(-c5ccccc5)cc43)C[C@H]1c1ccccc1O2
InChIKey: DAXVXFQMYFUFSM-PLIGCNLOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro binding affinity against 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand expressed in CHO cells
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 512.4, ALogP 8.08, HBA 4, HBD 0, PSA 36.53, QED 0.25
Compound (SMILES): CCCCCCCCCC(=O)N(CCN(C)C)C(C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIKey: WGBOXIHUWKAPDU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 assessed as inhibition of MIG-induced calcium mobilization
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 508.68, ALogP 6.12, HBA 5, HBD 0, PSA 58.44, QED 0.25
Compound (SMILES): Cn1nc2c(c1C(F)(F)F)CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2
InChIKey: UTKCGBOLBDRCJE-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against human dipeptidylpeptidase 8
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 402.37, ALogP 2.56, HBA 4, HBD 1, PSA 64.15, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc3c(s2)CCN(C(=O)C[C@H](N)Cc2cc(F)ccc2F)C3)cc1
InChIKey: QHCYILPLUYIKNG-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against human dipeptidylpeptidase 8
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 491.59, ALogP 3.34, HBA 6, HBD 1, PSA 93.36, QED 0.57
Compound (SMILES): CN(C)c1ccc2on(C[C@@H]3C[C@H]4c5ccccc5Oc5ccc(Br)cc5[C@H]4O3)c2c1
InChIKey: UFVZMDZVXDJFLY-KMEZTADASA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro binding affinity against 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand expressed in CHO cells
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 479.37, ALogP 6.48, HBA 5, HBD 0, PSA 39.77, QED 0.34
Compound (SMILES): N[C@@H](CC(=O)N1CCc2c(c(C(F)(F)F)nn2CC(F)(F)F)C1)Cc1cc(F)ccc1F
InChIKey: QUTYSRGNWJBZBW-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against human dipeptidylpeptidase 8
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 470.36, ALogP 3.59, HBA 4, HBD 1, PSA 64.15, QED 0.68
Compound (SMILES): N[C@@H](CC(=O)N1CCc2c(noc2C(F)(F)F)C1)Cc1cc(F)ccc1F
InChIKey: LQNXSVUCRBBYHQ-LLVKDONJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against human dipeptidylpeptidase 8
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 389.32, ALogP 2.82, HBA 4, HBD 1, PSA 72.36, QED 0.82
Compound (SMILES): CN(C)C[C@@H]1C[C@H]2c3ccccc3Oc3ccc(F)cc3[C@H]2O1
InChIKey: LGHLMADLDHUIJY-RFUYNDQBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro binding affinity against 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand expressed in CHO cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 313.37, ALogP 4.11, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): Cc1[nH]nc2c1CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2
InChIKey: ZYRUBMCAAIDPFJ-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against human dipeptidylpeptidase 8
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 334.37, ALogP 1.84, HBA 3, HBD 2, PSA 75.01, QED 0.9
Compound (SMILES): N=C(N)c1ccc2ccc(CN(CCc3ccc(F)cc3)C(=O)c3cccc4ccccc34)cc2c1
InChIKey: CLXKYXAYHMUEJC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant towards human thrombin
Measurement: Ki = 1682 nM (pChEMBL 5.769999980926514)
Descriptors: MW 475.57, ALogP 6.3, HBA 2, HBD 2, PSA 70.18, QED 0.21
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c2c1CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2
InChIKey: WTERGPOYKAATRS-GOSISDBHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against human dipeptidylpeptidase 8
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 428.46, ALogP 3.44, HBA 4, HBD 1, PSA 64.15, QED 0.68
Compound (SMILES): CSC(=N)NCC[C@H](C)[C@H](N)C(=O)OC(C)(C)C
InChIKey: IAGGWXWPUDULOO-IUCAKERBSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory concentration against human endothelial nitric oxide synthase expressed in Sf-9 cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 275.42, ALogP 1.57, HBA 5, HBD 3, PSA 88.2, QED 0.4
Compound (SMILES): CN(C)C[C@H]1C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@H]2O1
InChIKey: RHPCETHLGGFAQB-WTANOLMUSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro binding affinity against 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand expressed in CHO cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 329.83, ALogP 4.62, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): N[C@@H](CC(=O)N1CCCc2n[nH]c(C(F)(F)F)c21)Cc1cc(F)ccc1F
InChIKey: BTGOECKMNYMNRJ-LLVKDONJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against human dipeptidylpeptidase 8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.34, ALogP 2.95, HBA 3, HBD 2, PSA 75.01, QED 0.79
Compound (SMILES): N[C@@H](CC(=O)N1CCc2n[nH]c(C(F)(F)C(F)(F)F)c2C1)Cc1cc(F)ccc1F
InChIKey: VLKUCSKVQBSYBF-LLVKDONJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against human dipeptidylpeptidase 8
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 438.35, ALogP 3.19, HBA 3, HBD 2, PSA 75.01, QED 0.7
Compound (SMILES): N=C(N)c1ccc2ccc(CN(CCCc3ccccc3)C(=O)c3cccc4ccccc34)cc2c1
InChIKey: XGKMQXPFXMMKBL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant towards human thrombin
Measurement: Ki = 1196 nM (pChEMBL 5.920000076293945)
Descriptors: MW 471.6, ALogP 6.55, HBA 2, HBD 2, PSA 70.18, QED 0.2
Compound (SMILES): O=C1CCN1c1ccc2on(C[C@@H]3C[C@H]4c5ccccc5Oc5ccc(Br)cc5[C@H]4O3)c2c1
InChIKey: DAPJKUQVQBYJJK-IAKTWSEQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro binding affinity against 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand expressed in CHO cells
Measurement: Ki = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 505.37, ALogP 6.15, HBA 5, HBD 0, PSA 56.84, QED 0.31
Compound (SMILES): N[C@@H](CC(=O)N1CCc2nc(C(F)(F)F)sc2C1)Cc1cc(F)ccc1F
InChIKey: ZWPWEEACRDLJJC-LLVKDONJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against human dipeptidylpeptidase 8
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 405.39, ALogP 3.28, HBA 4, HBD 1, PSA 59.22, QED 0.79
Compound (SMILES): N[C@@H](CC(=O)N1CCc2c(n[nH]c2C(F)(F)F)C1)Cc1cc(F)ccc1F
InChIKey: KVRMYQSOYRIRJG-LLVKDONJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against human dipeptidylpeptidase 8
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.34, ALogP 2.55, HBA 3, HBD 2, PSA 75.01, QED 0.79
Compound (SMILES): N[C@@H](CC(=O)N1CCc2noc(C(F)(F)F)c2C1)Cc1cc(F)ccc1F
InChIKey: BNDMRIWJLYREJU-LLVKDONJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against human dipeptidylpeptidase 8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.32, ALogP 2.82, HBA 4, HBD 1, PSA 72.36, QED 0.82
Compound (SMILES): N[C@@H](CC(=O)N1CCc2sc(-c3ccc(F)cc3)nc2C1)Cc1cc(F)ccc1F
InChIKey: KKNZZTXSARZPFZ-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against human dipeptidylpeptidase 8
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 431.48, ALogP 4.07, HBA 4, HBD 1, PSA 59.22, QED 0.66
Compound (SMILES): Cc1ccc2on(C[C@@H]3C[C@H]4c5ccccc5Oc5ccc(Br)cc5[C@H]4O3)c2c1
InChIKey: MHHXJUJWDGPAEH-KEWLPNKHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro binding affinity against 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand expressed in CHO cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 450.33, ALogP 6.72, HBA 4, HBD 0, PSA 36.53, QED 0.34
Compound (SMILES): O=C(c1ccccc1OCc1csc(-c2ccc(Cl)cc2)n1)N1CCCC1
InChIKey: SMZGEEUBHKHSFJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against Na v1.7 channel electrophysiology in inactivated state expressed in HEK293 cells using Voltage/Ion Probe Reader (VIPR) assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 398.92, ALogP 5.28, HBA 4, HBD 0, PSA 42.43, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccnc(/N=C/c3coc4ccccc4c3=O)n2)cc1
InChIKey: BQQUJHYEIGDEBZ-FOKLQQMPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human carbonic anhydrase IX
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 421.44, ALogP 2.72, HBA 8, HBD 2, PSA 140.54, QED 0.47
Compound (SMILES): CN(C)C[C@@H]1C[C@H]2c3ccccc3Oc3ccc(Br)cc3[C@H]2O1
InChIKey: FXHLGRYCQSRFHY-RFUYNDQBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro binding affinity against 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand expressed in CHO cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 374.28, ALogP 4.73, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2coc3ccccc3c2=O)cc1
InChIKey: LBZYOUNTVVPASW-GIJQJNRQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human carbonic anhydrase IX
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 328.35, ALogP 2.19, HBA 5, HBD 1, PSA 102.73, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(C/N=C/c2coc3ccccc3c2=O)cc1
InChIKey: AEECELZBHQHFHH-VXLYETTFSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human carbonic anhydrase IX
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 342.38, ALogP 2.06, HBA 5, HBD 1, PSA 102.73, QED 0.73
Compound (SMILES): O=C(O)COc1cccc2c1CCC(COC(=O)N(c1ccccc1)c1ccccc1)C2
InChIKey: CDAMGZXJUYMJLP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE-2 from human Prostanoid EP1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 431.49, ALogP 5.23, HBA 4, HBD 1, PSA 76.07, QED 0.55
Compound (SMILES): C[C@H]1C[C@H](C)OC2(CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O1
InChIKey: AMCBONFIXAFCBY-GXZWQRSESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity for human glucocorticoid receptor
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 368.45, ALogP 4.66, HBA 4, HBD 0, PSA 36.28, QED 0.73
Compound (SMILES): Cc1ccc2occ(/C=N/c3cc(C(F)(F)F)c(S(N)(=O)=O)cc3S(N)(=O)=O)c(=O)c2c1
InChIKey: MVPBHYZRCUSRBW-HCBMXOAHSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human carbonic anhydrase IX
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 489.45, ALogP 2.17, HBA 7, HBD 2, PSA 162.89, QED 0.53
Compound (SMILES): COc1ccc2c(c1)[C@H]1O[C@@H](CN(C)C)C[C@H]1c1ccccc1O2
InChIKey: WTOLUTWFGQZSLB-IIMJZQEZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro binding affinity against 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand expressed in CHO cells
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 325.41, ALogP 3.98, HBA 4, HBD 0, PSA 30.93, QED 0.85
Compound (SMILES): N#Cc1cccc(-c2nc(Nc3ccncc3)sc2-n2cncn2)c1
InChIKey: JTSBHZQGKKYLJJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human adenosine A3 receptors transfected in CHO cells
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 345.39, ALogP 3.4, HBA 8, HBD 1, PSA 92.31, QED 0.61
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(/N=C/c2coc3ccccc3c2=O)cc1
InChIKey: LXRFPFHAOYHABY-AWQFTUOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human carbonic anhydrase IX
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 370.39, ALogP 1.72, HBA 6, HBD 3, PSA 138.61, QED 0.47
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC21OCCO1
InChIKey: YGMZMSTZNPBQIC-SFHVURJKSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human estrogen receptor beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.37, ALogP 3.49, HBA 4, HBD 0, PSA 36.28, QED 0.8
Compound (SMILES): CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: HOVAGTYPODGVJG-VEIUFWFVSA-N
Target: Lectin (SINGLE PROTEIN), Burkholderia cenocepacia (strain ATCC BAA-245 / DSM 16553 / LMG 16656/ NCTC 13227 / J2315 / CF5610) (Burkholderia cepacia (strain J2315))
UniProt: B4EH87
Assay: Binding affinity to Burkholderia cenocepacia J2315 BC2L-A expressed in Escherichia coli BL21 (DE3) cells by microcalorimetry
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 194.18, ALogP -2.57, HBA 6, HBD 4, PSA 99.38, QED 0.39
Compound (SMILES): C=C[C@H]1OC2(CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O[C@@H]1C=C
InChIKey: HIFFKGJSNMEMDS-VSKRKVRLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity for human glucocorticoid receptor
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 378.45, ALogP 4.6, HBA 4, HBD 0, PSA 36.28, QED 0.73
Compound (SMILES): Cc1ccc2occ(/C=N/Cc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1
InChIKey: QVCVIBPFAGHIDX-KEBDBYFISA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human carbonic anhydrase IX
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 356.4, ALogP 2.37, HBA 5, HBD 1, PSA 102.73, QED 0.72
Compound (SMILES): N#Cc1cccc(-c2nc(Nc3cccnc3)sc2-n2ccnc2)c1
InChIKey: PWPMYBIVOMROSC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human adenosine A3 receptors transfected in CHO cells
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 344.4, ALogP 4.01, HBA 7, HBD 1, PSA 79.42, QED 0.61
Compound (SMILES): Cc1ccc2occ(/C=N/c3nccc(Nc4ccc(S(N)(=O)=O)cc4)n3)c(=O)c2c1
InChIKey: DTGFVTKWZXIWGH-BHGWPJFGSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human carbonic anhydrase IX
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 435.47, ALogP 3.03, HBA 8, HBD 2, PSA 140.54, QED 0.46
Compound (SMILES): C[C@H]1OC2(CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O[C@@H]1C
InChIKey: SQWQGCCFUAYKKJ-JZKQVHKSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity for human glucocorticoid receptor
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 354.43, ALogP 4.27, HBA 4, HBD 0, PSA 36.28, QED 0.77
Compound (SMILES): Cc1cccc(Nc2nc(-c3cccc(C#N)c3)c(-n3cncn3)s2)n1
InChIKey: GIWIYSXFGAECEE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human adenosine A3 receptors transfected in CHO cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 359.42, ALogP 3.71, HBA 8, HBD 1, PSA 92.31, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2coc3ccccc3c2=O)cc1
InChIKey: AKOZVEYKBWJJAE-RGVLZGJSSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human carbonic anhydrase IX
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 356.4, ALogP 2.1, HBA 5, HBD 1, PSA 102.73, QED 0.71
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCCC21OCCO1
InChIKey: QVHBWRWKGYSOAM-IBGZPJMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity for human glucocorticoid receptor
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 340.4, ALogP 3.88, HBA 4, HBD 0, PSA 36.28, QED 0.79
Compound (SMILES): Cc1cccc(Nc2nc(-c3cccc(C#N)c3)c(-n3ccnc3C)s2)n1
InChIKey: UOJOKSDSECSZDQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human adenosine A3 receptors transfected in CHO cells
Measurement: Ki = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 372.46, ALogP 4.62, HBA 7, HBD 1, PSA 79.42, QED 0.57
Compound (SMILES): Cc1ccc2occ(/C=N/c3ccc(S(=O)(=O)N=C(N)N)cc3)c(=O)c2c1
InChIKey: YFKZMMQAYPXJAI-ZVBGSRNCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human carbonic anhydrase IX
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 384.42, ALogP 1.81, HBA 5, HBD 2, PSA 141.11, QED 0.52
Compound (SMILES): N#Cc1cccc(-c2nc(Nc3cccnc3)sc2-n2cncn2)c1
InChIKey: ZNFMHXOUXUCSJG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human adenosine A3 receptors transfected in CHO cells
Measurement: Ki = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 345.39, ALogP 3.4, HBA 8, HBD 1, PSA 92.31, QED 0.61
Compound (SMILES): Oc1noc(C2CCNCC2)c1-c1cccc2ccccc12
InChIKey: WDMOSRJVOUIQMD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 294.35, ALogP 3.67, HBA 4, HBD 2, PSA 58.29, QED 0.76
Compound (SMILES): Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(COCc3cncn3Cc3ccc(C#N)cc3)ccc21
InChIKey: AACXPWKKIIIIEL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 494.98, ALogP 5.69, HBA 6, HBD 0, PSA 72.84, QED 0.29
Compound (SMILES): N#Cc1ccc(Cn2cncc2Cn2ccc3c(C#N)c(-c4cccc5ccccc45)ccc32)cc1
InChIKey: GGWAFGGYEHLURM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 463.54, ALogP 6.5, HBA 5, HBD 0, PSA 70.33, QED 0.29
Compound (SMILES): Cn1cncc1C(OCc1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C)c1ccc(C#N)cc1
InChIKey: PIYOLZSOKZLXNI-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 494.98, ALogP 5.77, HBA 6, HBD 0, PSA 72.84, QED 0.3
Compound (SMILES): CC(=O)OC(c1ccc(C#N)cc1)c1cncn1Cc1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C
InChIKey: AEABDQQUYLQDMM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 522.99, ALogP 5.63, HBA 7, HBD 0, PSA 89.91, QED 0.27
Compound (SMILES): Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3cncc3COCc3ccc(C#N)cc3)ccc21
InChIKey: WNSRXUXASWLVPX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 494.98, ALogP 5.69, HBA 6, HBD 0, PSA 72.84, QED 0.29
Compound (SMILES): Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(C(N)c3cncn3Cc3ccc(C#N)cc3)ccc21
InChIKey: VCTQLMMESGUDDR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 479.97, ALogP 5.02, HBA 6, HBD 1, PSA 89.63, QED 0.38
Compound (SMILES): Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(C(=O)c3cncn3Cc3ccc(C#N)cc3)ccc21
InChIKey: FHBGLPFCGSFLLW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 478.94, ALogP 5.21, HBA 6, HBD 0, PSA 80.68, QED 0.32
Compound (SMILES): Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3cncc3Cc3ccc(C#N)cc3)cnc21
InChIKey: FJDHSLHUXADWNR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 465.94, ALogP 4.96, HBA 6, HBD 0, PSA 76.5, QED 0.37
Compound (SMILES): N#Cc1ccc(Cn2cncc2Cn2ccc3cc(-c4cccc5ccccc45)ccc32)cc1
InChIKey: GMRZSXNEOIVFAA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 438.53, ALogP 6.63, HBA 4, HBD 0, PSA 46.54, QED 0.3
Compound (SMILES): Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3cncc3COc3ccc(C#N)cc3)ccc21
InChIKey: MHQZUNDWZPCXIJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 480.96, ALogP 5.55, HBA 6, HBD 0, PSA 72.84, QED 0.32
Compound (SMILES): Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3cncc3Cn3ccc(C(=O)N4CCOCC4)c3)ccc21
InChIKey: JCBXKMGAKYCOTP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 542.04, ALogP 4.43, HBA 7, HBD 0, PSA 74.29, QED 0.32
Compound (SMILES): Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(C(O)c3cncn3Cc3ccc(C#N)cc3)ccc21
InChIKey: JQPMKMQOWQNMQV-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 480.96, ALogP 5.06, HBA 6, HBD 1, PSA 83.84, QED 0.38
Compound (SMILES): Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3cncc3Cn3ccc(C#N)c3)ccc21
InChIKey: CXXIJFIKGRRAOQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 453.93, ALogP 4.83, HBA 6, HBD 0, PSA 68.54, QED 0.38
Compound (SMILES): Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3cncc3Cc3ccc(C#N)cc3)ccc21
InChIKey: PHPWMLQIAMSLPU-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 464.96, ALogP 5.57, HBA 5, HBD 0, PSA 63.61, QED 0.34
Compound (SMILES): N#Cc1cn(Cc2cncn2Cc2ccc3c(c2)OCO3)cc1-c1cccc2ccccc12
InChIKey: SKJCGFAZESXJPB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 432.48, ALogP 5.2, HBA 6, HBD 0, PSA 65, QED 0.38
Compound (SMILES): Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3cncc3C(O)c3ccc(C#N)cc3)ccc21
InChIKey: AABNDRWQEYTFGH-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 480.96, ALogP 5.06, HBA 6, HBD 1, PSA 83.84, QED 0.38
Compound (SMILES): Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3cncc3Cn3ccc(=O)cc3)ccc21
InChIKey: IBAVHLSMEQFZPY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.93, ALogP 4.31, HBA 6, HBD 0, PSA 61.82, QED 0.4
Compound (SMILES): Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(C(NC=O)c3cncn3Cc3ccc(C#N)cc3)ccc21
InChIKey: JHZVNQFWHURWJH-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 507.98, ALogP 4.81, HBA 6, HBD 1, PSA 92.71, QED 0.32
Compound (SMILES): N#Cc1ccc(Cn2cncc2Cn2cc(C#N)c(-c3cccc4ccccc34)c2)cc1
InChIKey: CEZJCWXBAUAEHP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 413.48, ALogP 5.34, HBA 5, HBD 0, PSA 70.33, QED 0.39
Compound (SMILES): COc1ccc([C@@H](O)C[C@H]2c3cc(OC)c(OC)cc3CCN2C)cc1
InChIKey: BFMVLFRBLSHGFU-OALUTQOASA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Mean inhibitory concentration against rat N-methyl-D-aspartate (NMDA) glutamate receptor 1a/2B expressed in Xenopus oocytes
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 357.45, ALogP 3.37, HBA 5, HBD 1, PSA 51.16, QED 0.86
Compound (SMILES): COc1cc2c(cc1OC)[C@H](C[C@H](O)c1ccc(Cl)cc1)N(C)CC2
InChIKey: MSXJZHUTIDWQBZ-ROUUACIJSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Mean inhibitory concentration against rat N-methyl-D-aspartate (NMDA) glutamate receptor 1a/2B expressed in Xenopus oocytes
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 361.87, ALogP 4.01, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): COc1cc2c(cc1OC)[C@H](C[C@H](O)c1ccc(Cl)cc1)NCC2
InChIKey: PWAWBYGMUYUAIE-IRXDYDNUSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Mean inhibitory concentration against rat N-methyl-D-aspartate (NMDA) glutamate receptor 1a/2B expressed in Xenopus oocytes
Measurement: IC50 = 10540 nM (pChEMBL 4.980000019073486)
Descriptors: MW 347.84, ALogP 3.67, HBA 4, HBD 2, PSA 50.72, QED 0.87
Compound (SMILES): CCOc1cccc(-n2c(=O)n(C)c3ccc(C(O)(c4ccc(Cl)cc4)c4cncn4C)cc32)c1
InChIKey: RNOCAMVNXBLKEZ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine geranylgeranyl transferase type I
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 488.98, ALogP 4.4, HBA 7, HBD 1, PSA 74.21, QED 0.38
Compound (SMILES): Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2c(c1)n(-c1ccc3ccccc3c1)c(=O)n2C
InChIKey: YROGJKAARBJJGF-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine geranylgeranyl transferase type I
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 494.98, ALogP 5.15, HBA 6, HBD 1, PSA 64.98, QED 0.37
Compound (SMILES): COc1cccc(-n2c(=O)n(C)c3ccc(C(O)(c4ccc(Cl)cc4)c4cncn4C)cc32)c1
InChIKey: JLXNKRBNOATJIM-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine geranylgeranyl transferase type I
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.95, ALogP 4.01, HBA 7, HBD 1, PSA 74.21, QED 0.42
Compound (SMILES): Cn1cncc1C(O)(c1ccc(C#N)cc1)c1ccc2c(c1)n(Cc1cccc(Cl)c1)c(=O)n2C
InChIKey: POSJESMMMMOKRK-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine geranylgeranyl transferase type I
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 483.96, ALogP 3.93, HBA 7, HBD 1, PSA 88.77, QED 0.41
Compound (SMILES): Cn1cncc1C(O)(c1ccc(I)cc1)c1ccc2c(c1)n(-c1cccc(Cl)c1)c(=O)n2C
InChIKey: NJYJMHAGSUDRMG-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine geranylgeranyl transferase type I
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 570.82, ALogP 4.6, HBA 6, HBD 1, PSA 64.98, QED 0.32
Compound (SMILES): CCOc1cccc(-n2c(=O)n(C)c3ccc(C(O)(c4ccc(C#N)cc4)c4cncn4C)cc32)c1
InChIKey: RJENTGJJWOWPMM-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine geranylgeranyl transferase type I
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.54, ALogP 3.62, HBA 8, HBD 1, PSA 98, QED 0.4
Compound (SMILES): COc1cccc(-n2c(=O)n(C)c3ccc(C(O)(c4ccc(C#N)cc4)c4cncn4C)cc32)c1
InChIKey: AZZIYZHDQXWUCK-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine geranylgeranyl transferase type I
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.51, ALogP 3.23, HBA 8, HBD 1, PSA 98, QED 0.43
Compound (SMILES): Cn1cncc1C(O)(c1ccc(C#N)cc1)c1ccc2c(c1)n(-c1ccc3c(c1)OCO3)c(=O)n2C
InChIKey: JSIKSPRXXVOKDE-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine geranylgeranyl transferase type I
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.5, ALogP 2.95, HBA 9, HBD 1, PSA 107.23, QED 0.42
Compound (SMILES): N#Cc1ccc(Cn2cncc2Cn2ccc3c(C#N)c(-c4cccc5ccccc45)ccc32)cc1
InChIKey: GGWAFGGYEHLURM-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine geranylgeranyl transferase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 463.54, ALogP 6.5, HBA 5, HBD 0, PSA 70.33, QED 0.29
Compound (SMILES): CC(=O)OC(c1ccc(C#N)cc1)c1cncn1Cc1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C
InChIKey: AEABDQQUYLQDMM-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine geranylgeranyl transferase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 522.99, ALogP 5.63, HBA 7, HBD 0, PSA 89.91, QED 0.27
Compound (SMILES): Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(C(N)c3cncn3Cc3ccc(C#N)cc3)ccc21
InChIKey: VCTQLMMESGUDDR-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine geranylgeranyl transferase
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 479.97, ALogP 5.02, HBA 6, HBD 1, PSA 89.63, QED 0.38
Compound (SMILES): Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(C(=O)c3cncn3Cc3ccc(C#N)cc3)ccc21
InChIKey: FHBGLPFCGSFLLW-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine geranylgeranyl transferase
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 478.94, ALogP 5.21, HBA 6, HBD 0, PSA 80.68, QED 0.32
Compound (SMILES): Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3cncc3Cc3ccc(C#N)cc3)cnc21
InChIKey: FJDHSLHUXADWNR-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine geranylgeranyl transferase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 465.94, ALogP 4.96, HBA 6, HBD 0, PSA 76.5, QED 0.37
Compound (SMILES): N#Cc1ccc(Cn2cncc2Cn2ccc3cc(-c4cccc5ccccc45)ccc32)cc1
InChIKey: GMRZSXNEOIVFAA-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine geranylgeranyl transferase
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 438.53, ALogP 6.63, HBA 4, HBD 0, PSA 46.54, QED 0.3
Compound (SMILES): Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(C(O)c3cncn3Cc3ccc(C#N)cc3)ccc21
InChIKey: JQPMKMQOWQNMQV-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine geranylgeranyl transferase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 480.96, ALogP 5.06, HBA 6, HBD 1, PSA 83.84, QED 0.38
Compound (SMILES): Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3cncc3Cc3ccc(C#N)cc3)ccc21
InChIKey: PHPWMLQIAMSLPU-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine geranylgeranyl transferase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.96, ALogP 5.57, HBA 5, HBD 0, PSA 63.61, QED 0.34
Compound (SMILES): N#Cc1cn(Cc2cncn2Cc2ccc3c(c2)OCO3)cc1-c1cccc2ccccc12
InChIKey: SKJCGFAZESXJPB-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine geranylgeranyl transferase
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 432.48, ALogP 5.2, HBA 6, HBD 0, PSA 65, QED 0.38
Compound (SMILES): Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3cncc3C(O)c3ccc(C#N)cc3)ccc21
InChIKey: AABNDRWQEYTFGH-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine geranylgeranyl transferase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.96, ALogP 5.06, HBA 6, HBD 1, PSA 83.84, QED 0.38
Compound (SMILES): Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(C(NC=O)c3cncn3Cc3ccc(C#N)cc3)ccc21
InChIKey: JHZVNQFWHURWJH-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine geranylgeranyl transferase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.98, ALogP 4.81, HBA 6, HBD 1, PSA 92.71, QED 0.32
Compound (SMILES): N#Cc1ccc(Cn2cncc2Cn2cc(C#N)c(-c3cccc4ccccc34)c2)cc1
InChIKey: CEZJCWXBAUAEHP-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine geranylgeranyl transferase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 413.48, ALogP 5.34, HBA 5, HBD 0, PSA 70.33, QED 0.39
Compound (SMILES): COc1cc2c(cc1OC)[C@H](C[C@H](O)c1ccc(Cl)cc1)N(C)CC2
InChIKey: MSXJZHUTIDWQBZ-ROUUACIJSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Mean inhibitory concentration against rat N-methyl-D-aspartate (NMDA) glutamate receptor 1a/2C expressed in Xenopus oocytes
Measurement: IC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 361.87, ALogP 4.01, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): COc1cc2c(cc1OC)[C@H](C[C@H](O)c1ccc(Cl)cc1)NCC2
InChIKey: PWAWBYGMUYUAIE-IRXDYDNUSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Mean inhibitory concentration against rat N-methyl-D-aspartate (NMDA) glutamate receptor 1a/2C expressed in Xenopus oocytes
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.84, ALogP 3.67, HBA 4, HBD 2, PSA 50.72, QED 0.87
Compound (SMILES): CCOc1cccc(-n2c(=O)n(C)c3ccc(C(O)(c4ccc(Cl)cc4)c4cncn4C)cc32)c1
InChIKey: RNOCAMVNXBLKEZ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of Ras processing in H-ras transformed NIH3T3 cells
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 488.98, ALogP 4.4, HBA 7, HBD 1, PSA 74.21, QED 0.38
Compound (SMILES): N#Cc1ccc(Cn2cncc2Cn2ccc3c(C#N)c(-c4cccc5ccccc45)ccc32)cc1
InChIKey: GGWAFGGYEHLURM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of H-ras processing in transformed NIH3T3 cells
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 463.54, ALogP 6.5, HBA 5, HBD 0, PSA 70.33, QED 0.29
Compound (SMILES): N#Cc1ccc(Cn2cncc2Cn2ccc3cc(-c4cccc5ccccc45)ccc32)cc1
InChIKey: GMRZSXNEOIVFAA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of H-ras processing in transformed NIH3T3 cells
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 438.53, ALogP 6.63, HBA 4, HBD 0, PSA 46.54, QED 0.3
Compound (SMILES): Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3cncc3Cc3ccc(C#N)cc3)ccc21
InChIKey: PHPWMLQIAMSLPU-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Inhibition of bovine Farnesyltransferase
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 464.96, ALogP 5.57, HBA 5, HBD 0, PSA 63.61, QED 0.34
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1cc2ccccc2o1
InChIKey: OXKRFEWMSWPKKV-WIYYLYMNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 361.44, ALogP 3.26, HBA 4, HBD 1, PSA 58.37, QED 0.77
Compound (SMILES): N#Cc1ccc(Cn2cncc2Cn2cc(C#N)c(-c3cccc4ccccc34)c2)cc1
InChIKey: CEZJCWXBAUAEHP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q61239
Assay: Inhibition of H-ras processing in transformed NIH3T3 cells
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 413.48, ALogP 5.34, HBA 5, HBD 0, PSA 70.33, QED 0.39
Compound (SMILES): Oc1noc(C2CCNCC2)c1-c1cccc2ccccc12
InChIKey: WDMOSRJVOUIQMD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 294.35, ALogP 3.67, HBA 4, HBD 2, PSA 58.29, QED 0.76
Compound (SMILES): N#Cc1ccc2cc1Oc1cc(Cl)cc(c1)CN1CCC(NCc3cncn3C2)C1=O
InChIKey: HHCUIUUICDIYLM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of Farnesyltransferase in H-ras-transformed Rat cells by radiotracer assay (CRAFTI)
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 433.9, ALogP 3.45, HBA 6, HBD 1, PSA 83.18, QED 0.59