lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2nc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nnc2cc1-c1c(C)cccc1C
InChIKey: BSJIKWAUGXTMRQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 516.67, ALogP 4.73, HBA 7, HBD 2, PSA 100.11, QED 0.35
Compound (SMILES): CC(C)(C)C(=O)Nc1nc(C(CCN2CCC(c3ccccc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
InChIKey: GXGLYUCMSMBLFQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in monocytes
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 654.72, ALogP 7.84, HBA 5, HBD 2, PSA 74.33, QED 0.23
Compound (SMILES): O=C(Nc1nc(C(CCN2CCC(c3ccccc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1)c1ccccc1
InChIKey: VBEHDKBVXALMGR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in monocytes
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 674.71, ALogP 8.1, HBA 5, HBD 2, PSA 74.33, QED 0.17
Compound (SMILES): CNC(=O)Nc1nc(C(CCN2CCC(c3ccccc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
InChIKey: LIXMBCYLTAANQS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in monocytes
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 627.66, ALogP 6.6, HBA 5, HBD 3, PSA 86.36, QED 0.23
Compound (SMILES): CN(C)C(=O)Nc1nc(C(CCN2CCC(c3ccccc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
InChIKey: ZLTZAEOIQWFTMQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in monocytes
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 641.68, ALogP 6.94, HBA 5, HBD 2, PSA 77.57, QED 0.25
Compound (SMILES): Cc1cc2nc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nnc2cc1-c1ccccc1
InChIKey: NZOQKOSNMMQJED-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 488.62, ALogP 4.12, HBA 7, HBD 2, PSA 100.11, QED 0.38
Compound (SMILES): COC(=O)Nc1nc(C(CCN2CCC(c3ccccc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
InChIKey: SFMLSDLMRDESKD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in monocytes
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 628.64, ALogP 7.03, HBA 6, HBD 2, PSA 83.56, QED 0.25
Compound (SMILES): Cc1ccc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc2c1
InChIKey: VGFBXKOTMBTODI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.52, ALogP 2.45, HBA 7, HBD 2, PSA 100.11, QED 0.61
Compound (SMILES): N=C(N)Nc1nc(C(CCN2CCC(c3ccccc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
InChIKey: WMZBGVXJAMWDEI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in monocytes
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 612.64, ALogP 6.16, HBA 5, HBD 4, PSA 107.13, QED 0.13
Compound (SMILES): Cc1cc2nc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nnc2cc1Br
InChIKey: BPKCVPQTTDYEFX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.42, ALogP 3.21, HBA 7, HBD 2, PSA 100.11, QED 0.52
Compound (SMILES): CS(=O)(=O)Nc1nc(C(CCN2CCC(c3ccccc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
InChIKey: LABJUYGFTREJOE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in monocytes
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 648.7, ALogP 6.22, HBA 6, HBD 2, PSA 91.4, QED 0.25
Compound (SMILES): Cc1ccccc1-c1cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc2cc1C
InChIKey: RMUPVRXJXNJUAA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 502.64, ALogP 4.43, HBA 7, HBD 2, PSA 100.11, QED 0.37
Compound (SMILES): Cc1cc2nc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nnc2cc1-c1ccccc1C(F)(F)F
InChIKey: FDDHJANHSBOLPP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 556.61, ALogP 5.14, HBA 7, HBD 2, PSA 100.11, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)Nc1nc([C@H](CCN2CCC(c3ccccc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
InChIKey: PQJGXJKQGVLLQQ-VWLOTQADSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in monocytes
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 670.72, ALogP 8.2, HBA 6, HBD 2, PSA 83.56, QED 0.22
Compound (SMILES): Cc1ccc(C#N)cc1-c1cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc2cc1C
InChIKey: RBLSRJBFMKCOGQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 527.65, ALogP 4.3, HBA 8, HBD 2, PSA 123.9, QED 0.35
Compound (SMILES): Cc1cc(F)ccc1-c1cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc2cc1C
InChIKey: JUGGLTJXSGBAFT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant Yes using PTK2 peptide substrate incubated for 60 mins by luciferase-based assay
Measurement: IC50 = 73.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 520.63, ALogP 4.57, HBA 7, HBD 2, PSA 100.11, QED 0.35
Compound (SMILES): Nc1nc([C@H](CCN2CCC(c3ccccc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
InChIKey: QMTYTDODWBWULC-QFIPXVFZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in monocytes
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 570.6, ALogP 6.43, HBA 5, HBD 2, PSA 71.25, QED 0.31
Compound (SMILES): Cc1cc2nc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nnc2cc1N
InChIKey: RDHVXDAJVVCPMX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 427.53, ALogP 2.03, HBA 8, HBD 3, PSA 126.13, QED 0.49
Compound (SMILES): CC(=O)Nc1nc([C@H](CCN2CCC(c3ccccc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
InChIKey: OQHYZEOWQMXHCP-DEOSSOPVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in monocytes
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 612.64, ALogP 6.81, HBA 5, HBD 2, PSA 74.33, QED 0.26
Compound (SMILES): COC(=O)Nc1nc([C@H](CCN2CCC(c3ccccc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
InChIKey: SFMLSDLMRDESKD-QHCPKHFHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in monocytes
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 628.64, ALogP 7.03, HBA 6, HBD 2, PSA 83.56, QED 0.25
Compound (SMILES): Cc1cc2nc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nnc2cc1-c1ccccc1CO
InChIKey: WGYVOINAPLYJAH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 518.64, ALogP 3.61, HBA 8, HBD 3, PSA 120.34, QED 0.31
Compound (SMILES): CNC(=O)Nc1nc([C@H](CCN2CCC(c3ccccc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
InChIKey: LIXMBCYLTAANQS-QHCPKHFHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in monocytes
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 627.66, ALogP 6.6, HBA 5, HBD 3, PSA 86.36, QED 0.23
Compound (SMILES): CC(=O)Nc1nc([C@H](CCN2CCC3(C=Cc4ccccc43)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
InChIKey: JRZCODWVRVCQHW-DEOSSOPVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in monocytes
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 636.66, ALogP 6.99, HBA 5, HBD 2, PSA 74.33, QED 0.26
Compound (SMILES): CNC(=O)Nc1nc([C@H](CCN2CCC3(C=Cc4ccccc43)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
InChIKey: YCGUWWLHDLAZTK-QHCPKHFHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in monocytes
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 651.68, ALogP 6.78, HBA 5, HBD 3, PSA 86.36, QED 0.23
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(OCCN4CCOCC4)c3)nnc2c1
InChIKey: AZIYGIKNDRBMHC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 469.59, ALogP 5.07, HBA 7, HBD 1, PSA 72.4, QED 0.41
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCCN4CCCC4)cc3)nnc2c1
InChIKey: HVKLKXJHEXZHRA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 467.62, ALogP 6.23, HBA 6, HBD 1, PSA 63.17, QED 0.31
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCN4CCN(C)CC4)cc3)nnc2c1
InChIKey: LRRYSZJODUIJIM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of human recombinant Yes using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 482.63, ALogP 4.99, HBA 7, HBD 1, PSA 66.41, QED 0.4
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(OCCN4CCN(C)CC4)c3)nnc2c1
InChIKey: LARRSIBKNUNYRQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant Yes using PTK2 peptide substrate incubated for 60 mins by luciferase-based assay
Measurement: IC50 = 69.1 nM (pChEMBL 7.159999847412109)
Descriptors: MW 482.63, ALogP 4.99, HBA 7, HBD 1, PSA 66.41, QED 0.4
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(OCC(C)N4CCN(C)CC4)cc3)nnc2c1
InChIKey: APKZZQNZDWDZPF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 496.66, ALogP 5.38, HBA 7, HBD 1, PSA 66.41, QED 0.37
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(OCC(C)N4CCN(C)CC4)c3)nnc2c1
InChIKey: RUSDJHGJLODJFG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 496.66, ALogP 5.38, HBA 7, HBD 1, PSA 66.41, QED 0.37
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(C(=O)NN4CCN(C)CC4)cc3)nnc2c1
InChIKey: JWNSXXDXAWRFHJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 481.6, ALogP 4.25, HBA 7, HBD 2, PSA 86.28, QED 0.44
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(C(=O)NN4CCNCC4)cc3)nnc2c1
InChIKey: DMVGDFNUFICRKT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 467.58, ALogP 3.91, HBA 7, HBD 3, PSA 95.07, QED 0.41
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(N(CCN4CCCC4)C(=O)c4ccccc4)cc3)nnc2c1
InChIKey: BOTCEXZBULNTQA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 556.71, ALogP 7.1, HBA 6, HBD 1, PSA 74.25, QED 0.22
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(N(CCN4CCCC4)C(=O)c4ccccc4)c3)nnc2c1
InChIKey: PUMXEUMJPWUEQO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 556.71, ALogP 7.1, HBA 6, HBD 1, PSA 74.25, QED 0.22
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccnc(OCCN4CCCC4)c3)nnc2c1
InChIKey: YHHHJKZCRBUOTD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 454.58, ALogP 5.23, HBA 7, HBD 1, PSA 76.06, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)Nc1nc([C@@H](CCN2CCC(c3ccccc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
InChIKey: PQJGXJKQGVLLQQ-RUZDIDTESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in monocytes
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 670.72, ALogP 8.2, HBA 6, HBD 2, PSA 83.56, QED 0.22
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CCN1CCC(c2ccccc2)CC1)c1cscn1
InChIKey: RXCQOSUDONGEDG-HSZRJFAPSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in monocytes
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 555.59, ALogP 6.85, HBA 4, HBD 1, PSA 45.23, QED 0.31
Compound (SMILES): CC(=O)Nc1nc([C@@H](CCN2CCC(c3ccccc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
InChIKey: OQHYZEOWQMXHCP-XMMPIXPASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in monocytes
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 612.64, ALogP 6.81, HBA 5, HBD 2, PSA 74.33, QED 0.26
Compound (SMILES): CNC(=O)Nc1nc([C@@H](CCN2CCC(c3ccccc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
InChIKey: LIXMBCYLTAANQS-HSZRJFAPSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in monocytes
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 627.66, ALogP 6.6, HBA 5, HBD 3, PSA 86.36, QED 0.23
Compound (SMILES): CC(=O)Nc1nc([C@@H](CCN2CCC3(C=Cc4ccccc43)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
InChIKey: JRZCODWVRVCQHW-XMMPIXPASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in monocytes
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 636.66, ALogP 6.99, HBA 5, HBD 2, PSA 74.33, QED 0.26
Compound (SMILES): CNC(=O)Nc1nc([C@@H](CCN2CCC3(C=Cc4ccccc43)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
InChIKey: YCGUWWLHDLAZTK-HSZRJFAPSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in monocytes
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 651.68, ALogP 6.78, HBA 5, HBD 3, PSA 86.36, QED 0.23
Compound (SMILES): Cc1cccc(C)c1-c1cc(N)c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2c1
InChIKey: FMQNYNBEKBQIGP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 454.58, ALogP 5.11, HBA 7, HBD 2, PSA 89.19, QED 0.38
Compound (SMILES): CNc1cc(-c2c(C)cccc2C)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: VPQXLOMEHCTHBL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 468.61, ALogP 5.57, HBA 7, HBD 2, PSA 75.2, QED 0.35
Compound (SMILES): CC(=O)Nc1cc(-c2c(C)cccc2C)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: BCAHGWFHBBMPHP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 496.62, ALogP 5.49, HBA 7, HBD 2, PSA 92.27, QED 0.33
Compound (SMILES): Cc1cccc(C)c1-c1cc(NS(C)(=O)=O)c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2c1
InChIKey: YEMPBTUCYHTLFL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 532.67, ALogP 4.9, HBA 8, HBD 2, PSA 109.34, QED 0.31
Compound (SMILES): CC(=O)Nc1nc(C(CCN2CCCCC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
InChIKey: GRXIJUNCNWKVJI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in monocytes
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 536.54, ALogP 5.42, HBA 5, HBD 2, PSA 74.33, QED 0.44
Compound (SMILES): C[C@H]1CN(CCC(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2csc(NC(=O)c3ccccc3)n2)CC[C@]12C=Cc1ccccc12
InChIKey: DJZGCVPXKKXFCC-KEHMHDMQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in monocytes
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 712.76, ALogP 8.53, HBA 5, HBD 2, PSA 74.33, QED 0.17
Compound (SMILES): C[C@H]1CN(CCC(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2csc(NC(=O)Cc3ccccc3)n2)CC[C@]12C=Cc1ccccc12
InChIKey: UXWASFWFYFPAIK-ZDOBVXEZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in monocytes
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 726.79, ALogP 8.46, HBA 5, HBD 2, PSA 74.33, QED 0.16
Compound (SMILES): C[C@H]1CN(CCC(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2csc(NC(=O)Cc3cccs3)n2)CC[C@]12C=Cc1ccccc12
InChIKey: SSLRKYCBEPQPOB-DHYFXEGDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in monocytes
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 732.82, ALogP 8.52, HBA 6, HBD 2, PSA 74.33, QED 0.16
Compound (SMILES): C[C@H]1CN(CCC(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2csc(NC(=O)Cc3ccccn3)n2)CC[C@]12C=Cc1ccccc12
InChIKey: AAMCCXZHVCUGJS-KEHMHDMQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in monocytes
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 727.77, ALogP 7.85, HBA 6, HBD 2, PSA 87.22, QED 0.16
Compound (SMILES): C[C@H]1CN(CCC(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2csc(NC(=O)c3cccnc3)n2)CC[C@]12C=Cc1ccccc12
InChIKey: QWNVTHCYECOXOH-DHYFXEGDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in monocytes
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 713.75, ALogP 7.92, HBA 6, HBD 2, PSA 87.22, QED 0.17
Compound (SMILES): CC(C(=O)Nc1nc(C(CCN2CC[C@]3(C=Cc4ccccc43)[C@@H](C)C2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1)c1ccccc1
InChIKey: JWKLHPJIQARGDH-NYQRLVHPSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in monocytes
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 740.81, ALogP 9.02, HBA 5, HBD 2, PSA 74.33, QED 0.16
Compound (SMILES): C[C@H]1CN(CCC(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2csc(NC(=O)C3Cc4ccccc43)n2)CC[C@]12C=Cc1ccccc12
InChIKey: RLNPOKFCWGHIDM-NRUNXBEZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 expressed in monocytes
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 738.8, ALogP 8.56, HBA 5, HBD 2, PSA 74.33, QED 0.17
Compound (SMILES): CCN(CC)C(=O)C1CCCN(C(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)C1
InChIKey: UOPZGBKCQNVSIP-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of GST-tagged human recombinant JSP1
Measurement: IC50 = 12010 nM (pChEMBL 4.920000076293945)
Descriptors: MW 487.56, ALogP 5.26, HBA 6, HBD 1, PSA 104.71, QED 0.4
Compound (SMILES): O=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCCC(C(=O)N2CCCCC2)C1
InChIKey: YFYDSERYNSYTGX-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of GST-tagged human recombinant JSP1
Measurement: IC50 = 8390 nM (pChEMBL 5.079999923706055)
Descriptors: MW 499.57, ALogP 5.41, HBA 6, HBD 1, PSA 104.71, QED 0.4
Compound (SMILES): O=C(NC1CCCC1)C1CCCN(C(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)C1
InChIKey: SDALLZHSMWYSHG-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of GST-tagged human recombinant JSP1
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 499.57, ALogP 5.45, HBA 6, HBD 2, PSA 113.5, QED 0.38
Compound (SMILES): O=C(NC1CCCCC1)C1CCCN(C(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)C1
InChIKey: MRZMOPRCUMUOMB-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of GST-tagged human recombinant JSP1
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 513.6, ALogP 5.84, HBA 6, HBD 2, PSA 113.5, QED 0.35
Compound (SMILES): CCN(CC)C(=O)C1CCCN(C(=O)Nc2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)C1
InChIKey: XHUFSDCVVJPHPO-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of GST-tagged human recombinant JSP1
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 507.64, ALogP 6.08, HBA 4, HBD 1, PSA 78.43, QED 0.34
Compound (SMILES): O=C(Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)N1CCCC(C(=O)N2CCCCC2)C1
InChIKey: LNCQHPBMIVTJJH-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of GST-tagged human recombinant JSP1
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 519.65, ALogP 6.22, HBA 4, HBD 1, PSA 78.43, QED 0.35
Compound (SMILES): CCN(CC)C(=O)C1CCCN(C(=O)Nc2ccc3nc(-c4ccc(C)cc4)c(-c4ccc(C)cc4)nc3c2)C1
InChIKey: ARYDXPQXLFLLRT-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of GST-tagged human recombinant JSP1
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 535.69, ALogP 6.69, HBA 4, HBD 1, PSA 78.43, QED 0.3
Compound (SMILES): Cc1ccc(-c2nc3ccc(NC(=O)N4CCCC(C(=O)NC5CCCC5)C4)cc3nc2-c2ccc(C)cc2)cc1
InChIKey: TULZJWBTMPBKNM-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of GST-tagged human recombinant JSP1
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 547.7, ALogP 6.88, HBA 4, HBD 2, PSA 87.22, QED 0.29
Compound (SMILES): CCN(CC)C(=O)C1CCCN(C(=O)Nc2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc3c2)C1
InChIKey: ZXKIIRRLONVSIK-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of GST-tagged human recombinant JSP1
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 543.62, ALogP 6.35, HBA 4, HBD 1, PSA 78.43, QED 0.31
Compound (SMILES): O=C(NC1CCCCC1)C1CCCN(C(=O)Nc2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc3c2)C1
InChIKey: JZXLFVPQAFYTMC-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of GST-tagged human recombinant JSP1
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 569.66, ALogP 6.93, HBA 4, HBD 2, PSA 87.22, QED 0.27
Compound (SMILES): CCN(CC)C(=O)C1CCCN(C(=O)Nc2ccc3nc(-c4ccc(Br)cc4)c(-c4ccc(Br)cc4)nc3c2)C1
InChIKey: LZNTUEARQJMKEB-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of GST-tagged human recombinant JSP1
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 665.43, ALogP 7.6, HBA 4, HBD 1, PSA 78.43, QED 0.23
Compound (SMILES): O=C(Nc1ccc2nc(-c3ccc(Br)cc3)c(-c3ccc(Br)cc3)nc2c1)N1CCCC(C(=O)N2CCCC2)C1
InChIKey: YGCSLQKNFQPTKJ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of GST-tagged human recombinant JSP1
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 663.41, ALogP 7.36, HBA 4, HBD 1, PSA 78.43, QED 0.25
Compound (SMILES): COc1nc2ccc(NC(=O)N3CCCC(C(=O)N4CCCCC4)C3)cc2nc1OC
InChIKey: RIKGHDVUNUAVKS-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of GST-tagged human recombinant JSP1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.51, ALogP 2.9, HBA 6, HBD 1, PSA 96.89, QED 0.81
Compound (SMILES): COc1nc2ccc(NC(=O)N3CCCC(C(=O)NC4CCCCC4)C3)cc2nc1OC
InChIKey: XZQGFDFLKKLIIQ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of GST-tagged human recombinant JSP1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.53, ALogP 3.34, HBA 6, HBD 2, PSA 105.68, QED 0.74
Compound (SMILES): CN(C)C(=O)C1CCCN(C(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)C1
InChIKey: YVVQSZLGJUIREJ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of GST-tagged human recombinant JSP1
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 459.51, ALogP 4.48, HBA 6, HBD 1, PSA 104.71, QED 0.48
Compound (SMILES): CCCCN(C)C(=O)C1CCCN(C(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)C1
InChIKey: CNPOFOVWAAIKCB-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of GST-tagged human recombinant JSP1
Measurement: IC50 = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 501.59, ALogP 5.65, HBA 6, HBD 1, PSA 104.71, QED 0.35
Compound (SMILES): CCCCN(CC)C(=O)C1CCCN(C(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)C1
InChIKey: VKUYWPFMYAOGTH-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of GST-tagged human recombinant JSP1
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 515.61, ALogP 6.04, HBA 6, HBD 1, PSA 104.71, QED 0.31
Compound (SMILES): CCCN(CCC)C(=O)C1CCCN(C(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)C1
InChIKey: LUQQUTZZGGSLLU-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of GST-tagged human recombinant JSP1
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 515.61, ALogP 6.04, HBA 6, HBD 1, PSA 104.71, QED 0.31
Compound (SMILES): CCNC(=O)C1CCCN(C(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)C1
InChIKey: JULWHPAQHMAFSK-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of GST-tagged human recombinant JSP1
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 459.51, ALogP 4.53, HBA 6, HBD 2, PSA 113.5, QED 0.45
Compound (SMILES): CC(C)NC(=O)C1CCCN(C(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)C1
InChIKey: BNBMEVXDIOFKFC-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of GST-tagged human recombinant JSP1
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 473.53, ALogP 4.92, HBA 6, HBD 2, PSA 113.5, QED 0.43
Compound (SMILES): CC(C)(C)NC(=O)C1CCCN(C(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)C1
InChIKey: NGDHXNVIMNHHOQ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of GST-tagged human recombinant JSP1
Measurement: IC50 = 8050 nM (pChEMBL 5.090000152587891)
Descriptors: MW 487.56, ALogP 5.31, HBA 6, HBD 2, PSA 113.5, QED 0.4
Compound (SMILES): CC(C)CNC(=O)C1CCCN(C(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)C1
InChIKey: IWHFBARAGLXEBY-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of GST-tagged human recombinant JSP1
Measurement: IC50 = 8360 nM (pChEMBL 5.079999923706055)
Descriptors: MW 487.56, ALogP 5.17, HBA 6, HBD 2, PSA 113.5, QED 0.39
Compound (SMILES): CCCCNC(=O)C1CCCN(C(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)C1
InChIKey: KZIPNASBLFHWRA-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of GST-tagged human recombinant JSP1
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 487.56, ALogP 5.31, HBA 6, HBD 2, PSA 113.5, QED 0.34
Compound (SMILES): CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H](OS(=O)(=O)[O-])[C@H](C)CCC/C(C)=C/Cc1cc(O)ccc1O.[Na+]
InChIKey: MWESFEYZPAHLCJ-NHDYRKAGSA-M
Target: Isocitrate lyase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P0CT06
Assay: Inhibition of Magnaporthe grisea Guy 11 isocitrate lyase
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 548.79, ALogP 7.77, HBA 5, HBD 3, PSA 104.06, QED 0.15
Compound (SMILES): C=C1CCC[C@@H]2[C@@](C)(CCC(CCCc3ccoc3)COS(=O)(=O)[O-])[C@H](C)CC[C@]12C.[Na+]
InChIKey: FUNAPIOWJXZYRS-PPINXSLVSA-M
Target: Isocitrate lyase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P0CT06
Assay: Inhibition of Magnaporthe grisea Guy 11 isocitrate lyase
Measurement: IC50 = 67400 nM (pChEMBL 4.170000076293945)
Descriptors: MW 452.66, ALogP 6.62, HBA 4, HBD 1, PSA 76.74, QED 0.32
Compound (SMILES): CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H](O)[C@H](C)CCC/C(C)=C/Cc1cc(O)ccc1O
InChIKey: JZTPEJICPYCDGH-JWMGXGOZSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P0CT06
Assay: Inhibition of Magnaporthe grisea Guy 11 isocitrate lyase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 468.72, ALogP 7.94, HBA 3, HBD 3, PSA 60.69, QED 0.25
Compound (SMILES): O=C([O-])CC[N+](=O)[O-].[Na+]
InChIKey: AJTVNZCDUFZLMD-UHFFFAOYSA-M
Target: Isocitrate lyase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P0CT06
Assay: Inhibition of Magnaporthe grisea Guy 11 isocitrate lyase
Measurement: IC50 = 92400 nM (pChEMBL 4.03000020980835)
Descriptors: MW 119.08, ALogP -0.26, HBA 3, HBD 1, PSA 80.44, QED 0.41
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)c1C
InChIKey: BPAOIWJIBRXDOC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 323.35, ALogP 2.94, HBA 3, HBD 2, PSA 83.47, QED 0.91
Compound (SMILES): C=Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)c1C
InChIKey: GAPRZMDRSXTQPM-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 335.36, ALogP 3.28, HBA 3, HBD 2, PSA 83.47, QED 0.88
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)c1C
InChIKey: MGUQWAOYPINSIT-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 337.37, ALogP 3.2, HBA 3, HBD 2, PSA 83.47, QED 0.88
Compound (SMILES): CCCc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)c1C
InChIKey: DQYDSZQNUYITOI-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 351.4, ALogP 3.59, HBA 3, HBD 2, PSA 83.47, QED 0.83
Compound (SMILES): CCCCc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)c1C
InChIKey: ZGIITWWNJLBTTF-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 365.43, ALogP 3.98, HBA 3, HBD 2, PSA 83.47, QED 0.78
Compound (SMILES): Cc1c(CO)ccc(NS(=O)(=O)c2ccc(F)cc2)c1C(=O)O
InChIKey: QQJCQNCWGQUXSD-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 339.34, ALogP 2.13, HBA 4, HBD 3, PSA 103.7, QED 0.77
Compound (SMILES): Cc1c(C(C)O)ccc(NS(=O)(=O)c2ccc(F)cc2)c1C(=O)O
InChIKey: HOBAZBKVMNJTCP-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 353.37, ALogP 2.69, HBA 4, HBD 3, PSA 103.7, QED 0.77
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)c1OC
InChIKey: GIQOHHPCEJVZLQ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 353.37, ALogP 2.9, HBA 4, HBD 2, PSA 92.7, QED 0.83
Compound (SMILES): COc1c(-c2ccoc2)ccc(NS(=O)(=O)c2ccc(F)cc2)c1C(=O)O
InChIKey: HCVSSQYRQFCKIO-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 391.38, ALogP 3.59, HBA 5, HBD 2, PSA 105.84, QED 0.67
Compound (SMILES): COc1c(-c2ccoc2)ccc(NS(=O)(=O)c2ccc(F)cc2Br)c1C(=O)O
InChIKey: ZIVNAJURFUWIOI-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 470.27, ALogP 4.36, HBA 5, HBD 2, PSA 105.84, QED 0.55
Compound (SMILES): COc1c(-c2ccco2)ccc(NS(=O)(=O)c2ccc(F)cc2Br)c1C(=O)O
InChIKey: DMALPJCZFOKXGO-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 470.27, ALogP 4.36, HBA 5, HBD 2, PSA 105.84, QED 0.55
Compound (SMILES): COc1c(-c2c[nH]cn2)ccc(NS(=O)(=O)c2ccc(F)cc2Br)c1C(=O)O
InChIKey: XRCWLPZDFKGZCV-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 470.28, ALogP 3.49, HBA 5, HBD 3, PSA 121.38, QED 0.51
Compound (SMILES): COc1c(-c2cn[nH]c2)ccc(NS(=O)(=O)c2ccc(F)cc2)c1C(=O)O
InChIKey: APQZTVXXAJMOKS-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 391.38, ALogP 2.72, HBA 5, HBD 3, PSA 121.38, QED 0.59
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)c1Cl
InChIKey: BVUIAHCNMNDNRH-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 357.79, ALogP 3.54, HBA 3, HBD 2, PSA 83.47, QED 0.86
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)c1
InChIKey: IBLGBZOCZNWAQZ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 323.35, ALogP 2.89, HBA 3, HBD 2, PSA 83.47, QED 0.89
Compound (SMILES): CCOc1c(CC)ccc(NS(=O)(=O)c2ccc(F)cc2)c1C(=O)O
InChIKey: JGGAEBBDBSPMTR-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 367.4, ALogP 3.29, HBA 4, HBD 2, PSA 92.7, QED 0.78
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)c1OCCN
InChIKey: YLNWNNUWISTBAA-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 382.41, ALogP 2.22, HBA 5, HBD 3, PSA 118.72, QED 0.64
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(C(=O)O)c1OCC(=O)O
InChIKey: WJXABXZRNKBCSN-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 397.38, ALogP 2.35, HBA 5, HBD 3, PSA 130, QED 0.62
Compound (SMILES): CCCc1ccccc1S(=O)(=O)Nc1ccc(CC)c(OCCN)c1C(=O)O
InChIKey: HEEDCOFEALNFPX-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 406.5, ALogP 3.04, HBA 5, HBD 3, PSA 118.72, QED 0.56
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccccn2)c(C(=O)O)c1C
InChIKey: GSFILEPNYNVWFU-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 320.37, ALogP 2.45, HBA 4, HBD 2, PSA 96.36, QED 0.88
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccc(F)cc2CCCN(CC)CC)c(C(=O)O)c1OCCN
InChIKey: JEAAJQWFRRNNSA-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 495.62, ALogP 3.5, HBA 6, HBD 3, PSA 121.96, QED 0.37
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccccc2NCCCCN(C)C)c(C(=O)O)c1OC
InChIKey: CPMUKIGPVJDDAC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 449.57, ALogP 3.51, HBA 6, HBD 3, PSA 107.97, QED 0.43
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccccc2NCCCN2CCCCC2C)c(C(=O)O)c1OC
InChIKey: DWPRZEQNQFZDNF-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 489.64, ALogP 4.43, HBA 6, HBD 3, PSA 107.97, QED 0.4
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccccc2NCCC2CCCN2C)c(C(=O)O)c1OC
InChIKey: HWYFGXPGWZCSJI-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 461.58, ALogP 3.65, HBA 6, HBD 3, PSA 107.97, QED 0.5
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccc(F)cc2/C=C\CN(CC)CC)c(C(=O)O)c1OC
InChIKey: XYHFJZWTQBHHSK-HJWRWDBZSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 464.56, ALogP 4.25, HBA 5, HBD 2, PSA 95.94, QED 0.52
Compound (SMILES): COc1c(-c2ccoc2)ccc(NS(=O)(=O)c2ccc(F)cc2NCCCN(C)C)c1C(=O)O
InChIKey: QYOPBLQYJFPVIF-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 491.54, ALogP 3.96, HBA 7, HBD 3, PSA 121.11, QED 0.34
Compound (SMILES): CCN(CC)C/C=C\c1cc(F)ccc1S(=O)(=O)Nc1ccc(-c2ccoc2)c(OC)c1C(=O)O
InChIKey: XZRXFLFNOOIQFH-SREVYHEPSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 502.56, ALogP 4.95, HBA 6, HBD 2, PSA 109.08, QED 0.38
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@@H](N)[C@@H](C)c2c(C)cc(O)cc2C)CC1
InChIKey: PFMOTJNRKNDBQA-DFBJGRDBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor transfected in HN9.10 cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 437.58, ALogP 3.87, HBA 4, HBD 2, PSA 86.87, QED 0.72
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@@H](N)[C@H](C)c2c(C)cc(O)cc2C)CC1
InChIKey: PFMOTJNRKNDBQA-CLOONOSVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor transfected in HN9.10 cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 437.58, ALogP 3.87, HBA 4, HBD 2, PSA 86.87, QED 0.72
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: FIPCIYDRSVLYIF-QHCPKHFHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor transfected in HN9.10 cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 423.56, ALogP 3.31, HBA 4, HBD 2, PSA 86.87, QED 0.75
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: IJUURASWKIGTEL-NRFANRHFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor transfected in HN9.10 cells
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 395.5, ALogP 2.7, HBA 4, HBD 2, PSA 86.87, QED 0.79
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1
InChIKey: GQARBTXKMGQGGN-NRFANRHFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor transfected in HN9.10 cells
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 379.5, ALogP 2.99, HBA 3, HBD 1, PSA 66.64, QED 0.84
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](N)Cc2ccc(Cl)cc2)CC1
InChIKey: DKPFEGYTYRQAOQ-OAQYLSRUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H] DAMGO from rat mu opioid receptor transfected in HN9.10 cells
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 413.95, ALogP 3.64, HBA 3, HBD 1, PSA 66.64, QED 0.79
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@@H](N)Cc2cscn2)CC1
InChIKey: BUGGIRZGOMYNEU-SFHVURJKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor transfected in HN9.10 cells
Measurement: Ki = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 386.52, ALogP 2.45, HBA 5, HBD 1, PSA 79.53, QED 0.83
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@@H](N)Cc2csc3ccccc23)CC1
InChIKey: BGCRLWZEKQHZFB-QFIPXVFZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor transfected in HN9.10 cells
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 435.59, ALogP 4.21, HBA 4, HBD 1, PSA 66.64, QED 0.63
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@@H](N)Cc2ccc3ccccc3c2)CC1
InChIKey: AFTDOBSJNHHDAP-VWLOTQADSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor transfected in HN9.10 cells
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 429.56, ALogP 4.14, HBA 3, HBD 1, PSA 66.64, QED 0.64
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@@H](N)C(c2ccccc2)c2ccccc2)CC1
InChIKey: GWGNHAAYLSFCPG-NDEPHWFRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor transfected in HN9.10 cells
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 455.6, ALogP 4.58, HBA 3, HBD 1, PSA 66.64, QED 0.57
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)CC(N)c2ccc(Cl)cc2)CC1
InChIKey: RTWWFKMLFAMEJB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor transfected in HN9.10 cells
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 413.95, ALogP 4.16, HBA 3, HBD 1, PSA 66.64, QED 0.77
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)CC(N)c2ccc(C)cc2)CC1
InChIKey: AEKPGIOXTWFYQA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor transfected in HN9.10 cells
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 393.53, ALogP 3.82, HBA 3, HBD 1, PSA 66.64, QED 0.81
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)CC(N)c2ccc(OC)cc2)CC1
InChIKey: QCXLPRYYFORIOD-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor transfected in HN9.10 cells
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 409.53, ALogP 3.52, HBA 4, HBD 1, PSA 75.87, QED 0.76
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)CCc2cccc(Br)c2)CC1
InChIKey: SQDQMRFDYRZVKK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor transfected in HN9.10 cells
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 443.39, ALogP 4.82, HBA 2, HBD 0, PSA 40.62, QED 0.64
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)CCc2ccc(OC)c(Cl)c2)CC1
InChIKey: MDMFCHIVVINCMF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor transfected in HN9.10 cells
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 428.96, ALogP 4.72, HBA 3, HBD 0, PSA 49.85, QED 0.64
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@@H](N)c2ccccc2)CC1
InChIKey: LNQJEDRWNGCZCV-NRFANRHFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H] DAMGO from rat mu opioid receptor transfected in HN9.10 cells
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 365.48, ALogP 3.12, HBA 3, HBD 1, PSA 66.64, QED 0.89
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](N)c2ccccc2)CC1
InChIKey: LNQJEDRWNGCZCV-OAQYLSRUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H] DAMGO from rat mu opioid receptor transfected in HN9.10 cells
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 365.48, ALogP 3.12, HBA 3, HBD 1, PSA 66.64, QED 0.89
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@@H](N)C2Cc3ccccc3C2)CC1
InChIKey: MCZRVQBLWAUNOI-DEOSSOPVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor transfected in HN9.10 cells
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 405.54, ALogP 3.16, HBA 3, HBD 1, PSA 66.64, QED 0.83
Compound (SMILES): O=C1NC(=S)S/C1=C/c1cccc(OCc2ccccc2)c1
InChIKey: CPLDJHALZBPVNS-XNTDXEJSSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 327.43, ALogP 3.75, HBA 4, HBD 1, PSA 38.33, QED 0.69