lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cc(C)ccc2F)C1
InChIKey: YPAHDVKIEWLVPC-AHPZMPFVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 505.72, ALogP 5.12, HBA 4, HBD 3, PSA 73.83, QED 0.34
Compound (SMILES): CC1=CC(=O)O[C@@H]1C/C=C(\C)CC[C@@H]1[C@@]2(C)CCC[C@@](C)(CO)[C@@H]2[C@@H](O)C[C@@]1(C)O
InChIKey: NMCFENXKFAREEU-FTZSKZMTSA-N
Target: Tubulin--tyrosine ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NG68
Assay: Binding affinity to TTL by surface plasmon resonance
Measurement: Kd = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 420.59, ALogP 3.91, HBA 5, HBD 3, PSA 86.99, QED 0.45
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc(N)c2)n1
InChIKey: HJWMLCDGRWWLAQ-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Binding affinity to human acrylodan-labeled N-terminal His-tagged DDR2 (558 to 855 aa) by FLiK assay
Measurement: Kd = 178 nM (pChEMBL 6.75)
Descriptors: MW 399.5, ALogP 5.55, HBA 4, HBD 3, PSA 84.97, QED 0.39
Compound (SMILES): CCC#CCOc1cc(COc2ccc(C(F)(F)F)cn2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: IVGXYCULZLFXDE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 571.62, ALogP 6.97, HBA 6, HBD 1, PSA 77.88, QED 0.26
Compound (SMILES): N#Cc1cnc2c(Cl)cc(NCc3cn(CCN4CCCCC4)nn3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: VPIJADRNMMBPHN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 539.45, ALogP 5.99, HBA 8, HBD 2, PSA 94.69, QED 0.28
Compound (SMILES): O=C(Nc1cnc(-c2ccccc2)cn1)N1CCC2(CC1)OCc1ccccc12
InChIKey: FUQBDKYELHXTHE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk- cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 386.45, ALogP 4.2, HBA 4, HBD 1, PSA 67.35, QED 0.72
Compound (SMILES): CSc1ccc(S(=O)(=O)C[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)N(C)C)cc1
InChIKey: IJCRJKKXFRMQMS-JTSKRJEESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC by millipore filter plate assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 614.71, ALogP 4.4, HBA 6, HBD 3, PSA 124.68, QED 0.36
Compound (SMILES): CSc1ccc(S(=O)(=O)C[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)N2CCCC2)cc1
InChIKey: MTDYVNQACUIUTG-CYFREDJKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC by millipore filter plate assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 640.75, ALogP 4.93, HBA 6, HBD 3, PSA 124.68, QED 0.33
Compound (SMILES): CSc1ccc(S(=O)(=O)C[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)N2CCC2)cc1
InChIKey: UBMZFOKSEREKFV-MBSDFSHPSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC by millipore filter plate assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 626.72, ALogP 4.54, HBA 6, HBD 3, PSA 124.68, QED 0.35
Compound (SMILES): CSc1ccc(S(=O)(=O)C[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)N2CCOCC2)cc1
InChIKey: UEDLRNHOFXVQJC-CYFREDJKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC by millipore filter plate assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 656.75, ALogP 4.17, HBA 7, HBD 3, PSA 133.91, QED 0.35
Compound (SMILES): CSc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N)CC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: LFPCXKIHMSUMPT-CDXJDZJCSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC by millipore filter plate assay
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 543.63, ALogP 3.24, HBA 6, HBD 3, PSA 118.36, QED 0.44
Compound (SMILES): CN[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](CS(=O)(=O)c2ccc(SC)cc2)C1
InChIKey: PIIMSMCFNBYVDH-KPLVRAHFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC by millipore filter plate assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 557.66, ALogP 3.5, HBA 6, HBD 3, PSA 104.37, QED 0.41
Compound (SMILES): CSc1ccc(S(=O)(=O)C[C@@H]2C[C@H](NCc3ccccc3)CC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: MDEMRDYRGASTCX-CKOJHNACSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC by millipore filter plate assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 633.76, ALogP 5.07, HBA 6, HBD 3, PSA 104.37, QED 0.25
Compound (SMILES): CSc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N(C)C(C)C)CC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: HQJKXXCKVVSSKL-HOKHCIIBSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC by millipore filter plate assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 599.74, ALogP 4.62, HBA 6, HBD 2, PSA 95.58, QED 0.39
Compound (SMILES): CSc1ccc(S(=O)(=O)C[C@@H]2C[C@H](NC(C)=O)CC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: PKNUYEVKLRHJDP-NOXFTYBFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC by millipore filter plate assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 585.67, ALogP 3.42, HBA 6, HBD 3, PSA 121.44, QED 0.39
Compound (SMILES): CSc1ccc(S(=O)(=O)C[C@@H]2C[C@H](NS(C)(=O)=O)CC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: SPJXBUNFSXSDLB-KPLVRAHFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC by millipore filter plate assay
Measurement: IC50 = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 621.73, ALogP 2.83, HBA 7, HBD 3, PSA 138.51, QED 0.35
Compound (SMILES): CSc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N(C)C(C)C)CC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)OC(C)(C)C)cc1
InChIKey: PIYAMSIJZQDTMB-AIUHUKMKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC by millipore filter plate assay
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 714.87, ALogP 5.97, HBA 8, HBD 3, PSA 133.91, QED 0.24
Compound (SMILES): c1ccc(N2CCN(c3nnc(Cc4ccncc4)c4ccccc34)CC2)nc1
InChIKey: HVCKRXNCZNJASA-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 382.47, ALogP 3.34, HBA 6, HBD 0, PSA 58.04, QED 0.54
Compound (SMILES): CC(C)(C)c1cc(C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)c2ccccc2)C(N)=O)ccc1O
InChIKey: KPSNFWJYWVPDCQ-GNKBHMEESA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Displacement of [125I]motilin from MTL receptor in rabbit duodenum homogenate
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 516.64, ALogP 2.63, HBA 5, HBD 5, PSA 147.54, QED 0.28
Compound (SMILES): CC(C)(C)c1cc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)Cc2ccccc2)C(N)=O)ccc1O
InChIKey: HVFIMFTUSXGDEO-GSDHBNRESA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Displacement of [125I]motilin from MTL receptor in rabbit duodenum homogenate
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 530.67, ALogP 2.5, HBA 5, HBD 5, PSA 147.54, QED 0.26
Compound (SMILES): CC(C)(C)c1cc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccccc3)CCCCCC(=O)CCNC2=O)ccc1O
InChIKey: JTQNSWFLFZHZQN-QKDODKLFSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Displacement of [125I]motilin from MTL receptor in rabbit duodenum homogenate
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 564.73, ALogP 2.81, HBA 6, HBD 5, PSA 150.62, QED 0.36
Compound (SMILES): Cn1c(=O)[nH]c2c(Oc3ccc(NC(=O)Nc4cccc(C(C)(C)C)c4)c4ccccc34)ccnc21
InChIKey: QZPJMEVVSVOMMR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 481.56, ALogP 6.15, HBA 5, HBD 3, PSA 101.04, QED 0.29
Compound (SMILES): O=C1CC2(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)Oc2ccccc21
InChIKey: SWEAYHBSAXRXDZ-MOPGFXCFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 376.46, ALogP 3.75, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): O=C1CC2(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)Oc2ccc(-c3ccncc3)cc21
InChIKey: IQOLDUIYVMZEKG-VWNXMTODSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 453.54, ALogP 4.81, HBA 4, HBD 1, PSA 71.53, QED 0.62
Compound (SMILES): O=C1CC2(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)Oc2cccnc21
InChIKey: OORIVESIQGRNJV-SJORKVTESA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in HEK293 cells assessed as DHET production
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 377.44, ALogP 3.15, HBA 4, HBD 1, PSA 71.53, QED 0.87
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CC1)CC(O)c1ncccc1O2
InChIKey: PTFJFPDNCOEVNS-DVKDBIPTSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 379.46, ALogP 3, HBA 4, HBD 2, PSA 74.69, QED 0.84
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CCc3ncccc3O2)CC1
InChIKey: NZZBOICLIUBLLK-MJGOQNOKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 363.46, ALogP 3.51, HBA 3, HBD 1, PSA 54.46, QED 0.89
Compound (SMILES): O=[N+]([O-])/N=C1/N(Cc2ccc(CN3CCN(Cc4ccc(Cl)nc4)/C3=N\[N+](=O)[O-])cc2)CCN1Cc1ccc(Cl)nc1
InChIKey: YECLWZGOXPAQBL-WVMMTVHUSA-N
Target: Nicotinic acetylcholine receptor alpha 5 subunit (SINGLE PROTEIN), Musca domestica
UniProt: A9XFY4
Assay: Displacement of [3H]IMI from Musca domestica (house fly) brain nicotinic acetylcholine receptor
Measurement: Ki = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 613.47, ALogP 3.51, HBA 6, HBD 0, PSA 149.74, QED 0.19
Compound (SMILES): CSc1ccc(S(=O)(=O)C[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)NC(C)C)cc1
InChIKey: IKAKBMYWLUXCTP-MBSDFSHPSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC by millipore filter plate assay
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 628.74, ALogP 4.84, HBA 6, HBD 4, PSA 133.47, QED 0.28
Compound (SMILES): CSc1ccc(S(=O)(=O)C[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)OC(C)(C)C)cc1
InChIKey: AQNFYKDVSLJZMX-MBSDFSHPSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC by millipore filter plate assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 643.75, ALogP 5.65, HBA 7, HBD 3, PSA 130.67, QED 0.3
Compound (SMILES): CSc1ccc(S(=O)(=O)C[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1
InChIKey: XIPSSFFZVOUHJN-BTYIYWSLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC by millipore filter plate assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 543.63, ALogP 3.89, HBA 6, HBD 3, PSA 118.36, QED 0.34
Compound (SMILES): CCNC(=O)Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@H]1CCCC[C@H]1CS(=O)(=O)c1ccc(SC)cc1
InChIKey: XUBJVNAJFOTKCB-JTSKRJEESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC by millipore filter plate assay
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 614.71, ALogP 4.45, HBA 6, HBD 4, PSA 133.47, QED 0.29
Compound (SMILES): CSc1ccc(S(=O)(=O)C[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)NC2CCCC2)cc1
InChIKey: WXSRSSMFUQPPKJ-DFBJGRDBSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC by millipore filter plate assay
Measurement: IC50 = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 654.78, ALogP 5.37, HBA 6, HBD 4, PSA 133.47, QED 0.25
Compound (SMILES): CCN(CC)C(=O)Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@H]1CCCC[C@H]1CS(=O)(=O)c1ccc(SC)cc1
InChIKey: LHNBMUDCLLPILK-CYFREDJKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC by millipore filter plate assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 642.77, ALogP 5.18, HBA 6, HBD 3, PSA 124.68, QED 0.29
Compound (SMILES): CSc1ccc(S(=O)(=O)C[C@@H]2C[C@H](NC(C)C)CC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: SERORCPZNYFBGM-LEEZEASISA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC by millipore filter plate assay
Measurement: IC50 = 2.05 nM (pChEMBL 8.6899995803833)
Descriptors: MW 585.71, ALogP 4.28, HBA 6, HBD 3, PSA 104.37, QED 0.36
Compound (SMILES): CSc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N(C)C)CC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: ACJHGTKORBIIDI-NOXFTYBFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC by millipore filter plate assay
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 571.69, ALogP 3.85, HBA 6, HBD 2, PSA 95.58, QED 0.44
Compound (SMILES): CCN(CC)[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](CS(=O)(=O)c2ccc(SC)cc2)C1
InChIKey: YFKUDROBYSWNNC-HOKHCIIBSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC by millipore filter plate assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 599.74, ALogP 4.63, HBA 6, HBD 2, PSA 95.58, QED 0.37
Compound (SMILES): CCCN(CCC)[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](CS(=O)(=O)c2ccc(SC)cc2)C1
InChIKey: HSYKEOJQDMDTMN-LLGBQNBKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC by millipore filter plate assay
Measurement: IC50 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 627.79, ALogP 5.41, HBA 6, HBD 2, PSA 95.58, QED 0.29
Compound (SMILES): CSc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N(C)C(C)C)CC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1
InChIKey: VVUQDLAASQBFNJ-NNPDTBDGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC by millipore filter plate assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 614.76, ALogP 4.21, HBA 7, HBD 3, PSA 121.6, QED 0.27
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)c(C(C)(C)C)c1)C(N)=O
InChIKey: WHKYPDDBXPZIKT-YSSFQJQWSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Displacement of [125I]motilin from MTL receptor in rabbit duodenum homogenate
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 454.57, ALogP 1.28, HBA 5, HBD 5, PSA 147.54, QED 0.39
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)c(C(C)(C)C)c1)C(N)=O
InChIKey: IFUYCPBPFWJXSQ-FUDKSRODSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Displacement of [125I]motilin from MTL receptor in rabbit duodenum homogenate
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 482.63, ALogP 1.91, HBA 5, HBD 5, PSA 147.54, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)c(C(C)(C)C)c1)C(N)=O
InChIKey: JMKIURAPINPYAD-VABKMULXSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Displacement of [125I]motilin from MTL receptor in rabbit duodenum homogenate
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 496.65, ALogP 2.3, HBA 5, HBD 5, PSA 147.54, QED 0.32
Compound (SMILES): CC(C)[C@@H](C(=O)N[C@@H](Cc1ccc(O)c(C(C)(C)C)c1)C(N)=O)N(C)C(=O)[C@@H](N)Cc1ccccc1
InChIKey: YVXMJXGRTMHZBR-FIXSFTCYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Displacement of [125I]motilin from MTL receptor in rabbit duodenum homogenate
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 496.65, ALogP 2.26, HBA 5, HBD 4, PSA 138.75, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccc(O)c(C(C)(C)C)c1)C(N)=O
InChIKey: DDYLEAUSYRMSGP-FIXSFTCYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Displacement of [125I]motilin from MTL receptor in rabbit duodenum homogenate
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 496.65, ALogP 2.26, HBA 5, HBD 4, PSA 138.75, QED 0.4
Compound (SMILES): CC(C)[C@@H](C(=O)N(C)[C@@H](Cc1ccc(O)c(C(C)(C)C)c1)C(N)=O)N(C)C(=O)[C@@H](N)Cc1ccccc1
InChIKey: OFDMWAUVJFHVFQ-LSQMVHIFSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Displacement of [125I]motilin from MTL receptor in rabbit duodenum homogenate
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 510.68, ALogP 2.6, HBA 5, HBD 3, PSA 129.96, QED 0.45
Compound (SMILES): CC(C)[C@@H](C(=O)N[C@H](C)Cc1ccc(O)c(C(C)(C)C)c1)N(C)C(=O)[C@@H](N)Cc1ccccc1
InChIKey: HFXVAXVJASZYOM-VPHKFGTKSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Displacement of [125I]motilin from MTL receptor in rabbit duodenum homogenate
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 467.65, ALogP 3.79, HBA 4, HBD 3, PSA 95.66, QED 0.52
Compound (SMILES): Cn1nccc1-c1ccc2c(c1)C(=O)CC1(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC1)O2
InChIKey: KVNUPZLQKXFWBS-IRLDBZIGSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 456.55, ALogP 4.15, HBA 5, HBD 1, PSA 76.46, QED 0.64
Compound (SMILES): Cn1nccc1Nc1ccc2c(c1)C(=O)CC1(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC1)O2
InChIKey: RHJMBQWXWMOCDA-IRLDBZIGSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 471.56, ALogP 4.23, HBA 6, HBD 2, PSA 88.49, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)C(=O)CC1(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC1)O2
InChIKey: WHHQPBQWWSSETM-QUCCMNQESA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 454.55, ALogP 3.16, HBA 5, HBD 1, PSA 92.78, QED 0.77
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CCc3ccccc3O2)CC1
InChIKey: WCYAHHRDZBUIGB-UXHICEINSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 362.47, ALogP 4.11, HBA 2, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)N1CCC2(CCc3ccccc3O2)CC1
InChIKey: QYZZTCYPDDNZDI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 375.39, ALogP 4.71, HBA 2, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCC1(CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC1)O2
InChIKey: TXDIMDCQMFKIQP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 453.48, ALogP 4.11, HBA 4, HBD 0, PSA 63.68, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCC1(CCN(C(=O)Cc3ccc(Cl)cc3Cl)CC1)O2
InChIKey: RTSHWIRSEUIDML-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 468.4, ALogP 4.33, HBA 4, HBD 0, PSA 63.68, QED 0.67
Compound (SMILES): O=C(CCc1ccccc1)N1CCC2(CCc3cc(F)ccc3O2)CC1
InChIKey: DZCNPAGZPPBTBP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in HEK293 cells assessed as DHET production
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 353.44, ALogP 4.14, HBA 2, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): O=C1CC2(CCN(C(=O)NC3CCc4ccccc4C3)CC2)Oc2ccccc21
InChIKey: RSJUYPGFGAQOLP-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Voltage-gated sodium channel subunit alpha Nav1.5
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 390.48, ALogP 3.75, HBA 3, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): CN(C)c1cccc(-c2cccc(CNc3nc(C#N)nc4c3ncn4CCCO)c2)c1
InChIKey: KRPQJLQXOMQLEZ-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 427.51, ALogP 3.43, HBA 8, HBD 2, PSA 102.89, QED 0.44
Compound (SMILES): N#Cc1nc(NCc2cccc(-c3ccc(Cl)cc3)c2)c2ncn(CCCO)c2n1
InChIKey: OOFYLAAQDHCYFX-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 418.89, ALogP 4.01, HBA 7, HBD 2, PSA 99.65, QED 0.47
Compound (SMILES): COC(=O)c1cccc(-c2cccc(CNc3nc(C#N)nc4c3ncn4CCCO)c2)c1
InChIKey: PNAOPWGEIDEZMT-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 442.48, ALogP 3.15, HBA 9, HBD 2, PSA 125.95, QED 0.4
Compound (SMILES): CC(C)N1CCC(Nc2ccc3[nH]c(C(=O)N4CCOCC4)cc3c2)CC1
InChIKey: SCFIWGDFNXLWQX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 370.5, ALogP 2.93, HBA 4, HBD 2, PSA 60.6, QED 0.87
Compound (SMILES): CCOC(=O)c1cc2cc(C(=O)O)ccc2[nH]1
InChIKey: CAVYPAYXEMVXMS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 233.22, ALogP 2.04, HBA 3, HBD 2, PSA 79.39, QED 0.79
Compound (SMILES): O=C(c1ccc2c(c1)cc(C(=O)N1CCOCC1)n2CC(F)(F)F)N1CCN(C2CCC2)CC1
InChIKey: JYHISTRLDOWQMN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 478.52, ALogP 2.99, HBA 5, HBD 0, PSA 58.02, QED 0.68
Compound (SMILES): Cc1[nH]c2ccc(OC3CCN(C(C)C)CC3)cc2c1C(=O)N1CCOCC1
InChIKey: QGXYCOWWFZBLQY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 385.51, ALogP 3.2, HBA 4, HBD 1, PSA 57.8, QED 0.88
Compound (SMILES): CN1CCC(N(C)c2nc3ccc(NC(=O)CCc4ccc(C(F)(F)F)cc4)cc3[nH]2)CC1
InChIKey: SVPGKIAPCUEBCL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in CHO-K1 cells by scintillation counting
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 459.52, ALogP 4.68, HBA 4, HBD 2, PSA 64.26, QED 0.56
Compound (SMILES): CCN(c1nc2ccc(NC(=O)CCc3ccc(C(F)(F)F)cc3)cc2[nH]1)C1CCCCC1
InChIKey: PWFJIBPQJQUEFB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in CHO-K1 cells by scintillation counting
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 458.53, ALogP 6.31, HBA 3, HBD 2, PSA 61.02, QED 0.44
Compound (SMILES): O=C(CCc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3CCOCC3)[nH]c2c1
InChIKey: CZAJGZOLIKJIHX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in CHO-K1 cells by scintillation counting
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 418.42, ALogP 3.99, HBA 4, HBD 2, PSA 70.25, QED 0.66
Compound (SMILES): CC(C)N(C)c1nc2ccc(NC(=O)CCc3ccc(C(F)(F)F)cn3)cc2[nH]1
InChIKey: WJVVLFLZZWTTAS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in CHO-K1 cells by scintillation counting
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 405.42, ALogP 4.39, HBA 4, HBD 2, PSA 73.91, QED 0.64
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cc(F)cc(Cl)c2)C1
InChIKey: JFHNBTGULOSJBJ-ZEZZXZOMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 526.14, ALogP 5.46, HBA 4, HBD 3, PSA 73.83, QED 0.32
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(Cl)c2)C1.O=C(O)/C=C/C(=O)O
InChIKey: KVEOGNJTFDWMRQ-JBNHCFSZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 508.15, ALogP 5.32, HBA 4, HBD 3, PSA 73.83, QED 0.33
Compound (SMILES): COc1ccc(C2c3cccn3-c3ccccc3N2C(=O)CN(C(=O)C(C)Cl)C(C)C)cc1
InChIKey: OXMNWDAFLIEBLH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat cerebellum membrane
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 465.98, ALogP 4.79, HBA 4, HBD 0, PSA 54.78, QED 0.49
Compound (SMILES): CC1=CC(=O)O[C@@H]1[C@@H](O)/C=C(\C)CC[C@@H]1[C@@]2(C)CCC[C@@](C)(C(=O)O)[C@@H]2[C@@H](O)C[C@@]1(C)O
InChIKey: KBTVDHNXHONKLZ-SUXGLGSNSA-N
Target: Tubulin--tyrosine ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NG68
Assay: Binding affinity to TTL by surface plasmon resonance
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 450.57, ALogP 2.97, HBA 6, HBD 4, PSA 124.29, QED 0.36
Compound (SMILES): CC1=CC(=O)OC1C/C=C(\C)CC[C@@H]1[C@@]2(C)CCC[C@@](C)(C(=O)O)[C@@H]2[C@@H](O)C[C@@]1(C)O
InChIKey: NKTJDMMVKWZHED-YYYYQMEMSA-N
Target: Tubulin--tyrosine ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NG68
Assay: Binding affinity to TTL by surface plasmon resonance
Measurement: Kd = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 434.57, ALogP 4, HBA 5, HBD 3, PSA 104.06, QED 0.43
Compound (SMILES): COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1[C@@H](O)C[C@@](C)(O)[C@@H]2CC/C(C)=C/[C@H](O)[C@H]1OC(=O)C=C1C
InChIKey: XTBDCOLQKPTUSD-LJEPAFQVSA-N
Target: Tubulin--tyrosine ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NG68
Assay: Binding affinity to TTL by surface plasmon resonance
Measurement: Kd = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 464.6, ALogP 3.06, HBA 7, HBD 3, PSA 113.29, QED 0.41
Compound (SMILES): Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Nc3ncnc4ccc([N+](=O)[O-])cc34)cc2)c1
InChIKey: DMZNDLZAGFMTCP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of wild type chicken N-terminal His-tagged cSrc expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 536.6, ALogP 6.72, HBA 8, HBD 3, PSA 139.9, QED 0.16
Compound (SMILES): Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Nc3ncnc4ccc(N)cc34)cc2)c1
InChIKey: ZKESOLNZMJUNTF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of wild type chicken N-terminal His-tagged cSrc expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 506.61, ALogP 6.39, HBA 7, HBD 4, PSA 122.78, QED 0.2
Compound (SMILES): CCC(=O)Nc1ccc2ncnc(Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(C)c4)cc3)c2c1
InChIKey: FQVDDJWQBNAYCH-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT V559D/T670I double mutant (unknown origin)-mediated phosphorylation of biotinylated poly-Glu-Tyr preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 562.68, ALogP 7.16, HBA 7, HBD 4, PSA 125.86, QED 0.17
Compound (SMILES): CCC#CCOc1cc(CNc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: KHAMFOORFHTJFN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 569.65, ALogP 7.6, HBA 5, HBD 2, PSA 67.79, QED 0.25
Compound (SMILES): CCC#CCOc1cc(COC2CCOCC2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: ZCKPNGWVLHEGFP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.65, ALogP 5.67, HBA 6, HBD 1, PSA 74.22, QED 0.41
Compound (SMILES): CCC#CCOc1cc(COC2CCCC2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: KAECBKOTTYPVDM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 494.65, ALogP 6.43, HBA 5, HBD 1, PSA 64.99, QED 0.38
Compound (SMILES): CCC#CCOc1cc(COCC2CC2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: XENYHKPTFFTRLB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in african green monkey CV1 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 480.63, ALogP 5.9, HBA 5, HBD 1, PSA 64.99, QED 0.4
Compound (SMILES): O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12
InChIKey: GIZJWWQFOGQPRY-GCXHJFECSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse cloned DOR expressed in CHO cells after 90 mins by scintillation counting analysis
Measurement: Ki = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 577.69, ALogP 2.65, HBA 4, HBD 4, PSA 123.4, QED 0.28
Compound (SMILES): O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@H]1Cc1ccccc1
InChIKey: GIZJWWQFOGQPRY-RRGQHJHPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor by cell based assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 577.69, ALogP 2.65, HBA 4, HBD 4, PSA 123.4, QED 0.28
Compound (SMILES): O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)N[C@H]1Cc1ccccc1
InChIKey: YTXYSUHLDDXFGK-RRGQHJHPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor by cell based assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 593.68, ALogP 2.36, HBA 5, HBD 5, PSA 143.63, QED 0.23
Compound (SMILES): O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@H]1Cc1ccc(O)cc1
InChIKey: YMZQUJVCPUZHJG-RRGQHJHPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor by cell based assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 593.68, ALogP 2.36, HBA 5, HBD 5, PSA 143.63, QED 0.23
Compound (SMILES): O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCC[C@@H]2C(=O)N[C@H]1Cc1ccccc1
InChIKey: NMGCCCXRAFVYBR-RRGQHJHPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor by cell based assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 593.68, ALogP 2.36, HBA 5, HBD 5, PSA 143.63, QED 0.23
Compound (SMILES): N#Cc1cnc2c(Cl)cc(NCc3cn(CCN4CCCCCC4)nn3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: ZWFKJFUFYPOTKL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 553.47, ALogP 6.38, HBA 8, HBD 2, PSA 94.69, QED 0.26
Compound (SMILES): N#Cc1cnc2c(Cl)cc(NCc3cn(CCN4CCOCC4)nn3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: VEFVJPRFCRDBMD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 541.42, ALogP 4.83, HBA 9, HBD 2, PSA 103.92, QED 0.33
Compound (SMILES): CN1CCCC1CCn1cc(CNc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)nn1
InChIKey: SZFLETOLAZMAJC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 539.45, ALogP 5.98, HBA 8, HBD 2, PSA 94.69, QED 0.28
Compound (SMILES): O=C1Cc2ccccc2C2(CCN(C(=O)Nc3cnc(-c4ccccc4)cn3)CC2)N1
InChIKey: FQXZJECXYYMBFZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk- cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 413.48, ALogP 3.34, HBA 4, HBD 2, PSA 87.22, QED 0.67
Compound (SMILES): O=C1NCC2(CCN(C(=O)Nc3cnc(-c4ccccc4)cn3)CC2)c2ccccc21
InChIKey: NNLOUUUESJOMON-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk- cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.48, ALogP 3.45, HBA 4, HBD 2, PSA 87.22, QED 0.67
Compound (SMILES): O=C1Cc2ccccc2C2(CCN(C(=O)Nc3cnc(-c4ccccc4)cn3)CC2)O1
InChIKey: RMAMQNKLHRDEKZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk- cells
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 414.47, ALogP 3.77, HBA 5, HBD 1, PSA 84.42, QED 0.65
Compound (SMILES): O=C(Nc1cnc(-c2ccccc2)cn1)N1CCC2(CC1)OCCc1ccccc12
InChIKey: TUMSRTFIRFTRCG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant NPY Y5 receptor expressed in mouse LMtk- cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.48, ALogP 4.24, HBA 4, HBD 1, PSA 67.35, QED 0.7
Compound (SMILES): Cc1cc(C[C@@H](OC(=O)N2CCC(N3Cc4cccc(F)c4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: WAWIKEWBQDINBR-SSEXGKCCSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human cloned CGRP receptor expressed in mouse E10 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 645.78, ALogP 5.05, HBA 6, HBD 2, PSA 114.11, QED 0.39
Compound (SMILES): Cc1cc(C[C@@H](OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: DHQUHQOPJWMPBJ-WJOKGBTCSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human cloned CGRP receptor expressed in mouse E10 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 627.79, ALogP 4.91, HBA 6, HBD 2, PSA 114.11, QED 0.4
Compound (SMILES): Cc1cc(C[C@@H](OC(=O)N2CCC(N3Cc4ccc(F)cc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: OMYMZQIZNWNMOZ-WJOKGBTCSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human cloned CGRP receptor expressed in mouse E10 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 645.78, ALogP 5.05, HBA 6, HBD 2, PSA 114.11, QED 0.39
Compound (SMILES): Cc1cc(C[C@@H](OC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: KLBLUTBWAAIEEZ-JGCGQSQUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human cloned CGRP receptor expressed in mouse E10 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 624.79, ALogP 5.12, HBA 6, HBD 2, PSA 114.63, QED 0.31
Compound (SMILES): Cc1cc(C[C@@H](OC(=O)N2CCC(c3cc4cccc(F)c4[nH]c3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: VSFVJUGJKGGXCD-WJOKGBTCSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human cloned CGRP receptor expressed in mouse E10 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 0.057 nM (pChEMBL 10.239999771118164)
Descriptors: MW 642.78, ALogP 5.26, HBA 6, HBD 2, PSA 114.63, QED 0.3
Compound (SMILES): Cc1cc(C[C@@H](OC(=O)N2CCC(c3cc4ccccc4cn3)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: XUQJHQJCHONDRE-MGBGTMOVSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human cloned CGRP receptor expressed in mouse E10 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 608.79, ALogP 5.82, HBA 6, HBD 1, PSA 94.66, QED 0.3
Compound (SMILES): Cc1cc(C[C@@H](OC(=O)N2CCC(n3cc(-c4ccccc4)[nH]c3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: VAFZBFGQABHBKX-JGCGQSQUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human cloned CGRP receptor expressed in mouse E10 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 0.068 nM (pChEMBL 10.170000076293945)
Descriptors: MW 639.8, ALogP 4.89, HBA 7, HBD 2, PSA 119.56, QED 0.3
Compound (SMILES): Cc1cc(C[C@@H](OC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N2CCCCC2)cc2cn[nH]c12
InChIKey: ZTIKOGZHWZUEKW-HHHXNRCGSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human cloned CGRP receptor expressed in mouse E10 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 541.65, ALogP 4.65, HBA 5, HBD 2, PSA 111.39, QED 0.38
Compound (SMILES): Cc1cc(C[C@@H](OC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N2CCC(N3CC=CCC3)CC2)cc2cn[nH]c12
InChIKey: OFQWTOOSUIGQBP-JGCGQSQUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human cloned CGRP receptor expressed in mouse E10 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 0.053 nM (pChEMBL 10.279999732971191)
Descriptors: MW 622.77, ALogP 4.89, HBA 6, HBD 2, PSA 114.63, QED 0.3
Compound (SMILES): Cc1cc(C[C@@H](OC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N2CCC3(CCN(C)CC3)CC2)cc2cn[nH]c12
InChIKey: HRZHXNOUBFMSNO-WJOKGBTCSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human cloned CGRP receptor expressed in mouse E10 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 0.044 nM (pChEMBL 10.359999656677246)
Descriptors: MW 624.79, ALogP 4.97, HBA 6, HBD 2, PSA 114.63, QED 0.32
Compound (SMILES): Cc1cc(C[C@@H](OC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N2CCN(C3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: IMDZWNUQVIIKIH-JGCGQSQUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human cloned CGRP receptor expressed in mouse E10 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 624.79, ALogP 5.12, HBA 6, HBD 2, PSA 114.63, QED 0.31
Compound (SMILES): Cc1cc(C[C@@H](OC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N2CCN(c3ccncc3)CC2)cc2cn[nH]c12
InChIKey: CNDMPYBCNMZLDY-WJOKGBTCSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human cloned CGRP receptor expressed in mouse E10 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 0.063 nM (pChEMBL 10.199999809265137)
Descriptors: MW 619.73, ALogP 4.38, HBA 7, HBD 2, PSA 127.52, QED 0.29
Compound (SMILES): Cc1cc(C[C@@H](OC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N2CCN(c3ccc(F)cc3)CC2)cc2cn[nH]c12
InChIKey: TYCNHYDMTQDAOT-JGCGQSQUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human cloned CGRP receptor expressed in mouse E10 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 636.73, ALogP 5.13, HBA 6, HBD 2, PSA 114.63, QED 0.27
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(N3Cc4cccc(F)c4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: HBOINTMVWRSZQS-SSEXGKCCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 expressed in insect microsomes after 45 mins in presence of BZR substrate
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 644.8, ALogP 4.62, HBA 5, HBD 3, PSA 116.91, QED 0.36
Compound (SMILES): N#Cc1ccc(N2CCN(c3nnc(Cc4ccc(F)cc4)c4ccccc34)CC2)nc1
InChIKey: PZHMWEYKHTVOIV-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mouse Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 424.48, ALogP 3.95, HBA 6, HBD 0, PSA 68.94, QED 0.49
Compound (SMILES): N#Cc1ccc(N2CCN(c3nnc(Cc4cccc(Cl)c4)c4ccccc34)CC2)nc1
InChIKey: UWCQBFHABOTGRR-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mouse Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 440.94, ALogP 4.47, HBA 6, HBD 0, PSA 68.94, QED 0.47
Compound (SMILES): N#Cc1ccc(N2CCN(c3nnc(Cc4ccc(Cl)cc4)c4ccccc34)CC2)nc1
InChIKey: HZYOJTRPVYPKHR-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mouse Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 440.94, ALogP 4.47, HBA 6, HBD 0, PSA 68.94, QED 0.47
Compound (SMILES): N#Cc1ccc(Cc2nnc(N3CCN(c4ccc(C#N)cn4)CC3)c3ccccc23)cc1
InChIKey: FEGUPQZONWIBEH-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 431.5, ALogP 3.69, HBA 7, HBD 0, PSA 92.73, QED 0.49
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)c2ccccc12
InChIKey: BNAKJUUCFCWEBP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.43, ALogP 5.4, HBA 4, HBD 3, PSA 99.87, QED 0.32