lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccccc4)cc3)cc2n(C)c1=O
InChIKey: XHHVPDFARZOHCV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cells by beta scintillation counter
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 432.48, ALogP 3.85, HBA 6, HBD 2, PSA 98.12, QED 0.48
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@H]2OCC=C2[C@@H]1O
InChIKey: FBPDQEIFNLFTLV-LXYJLSMTSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]1-alpha,25-(OH)2D3 from rat recombinant full length VDR
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 440.67, ALogP 6.28, HBA 3, HBD 2, PSA 49.69, QED 0.48
Compound (SMILES): CC(C)c1onc(CS(=O)(=O)c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: KVQMNTVVWYANMG-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in african green monkey CV1 cells by luciferase reporter gene transient transfection assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 620.94, ALogP 8.18, HBA 6, HBD 1, PSA 106.7, QED 0.18
Compound (SMILES): CC(C)c1onc(COc2ccccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: QZVZJGSLHFLYBE-ZHACJKMWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR assessed as SRC1 coactivator peptide recruitment by cell free FRET assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 538.43, ALogP 8.13, HBA 5, HBD 1, PSA 81.79, QED 0.21
Compound (SMILES): CC(C)c1onc(COc2cccc(Cl)c2)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: XAGBFVHMYJKRFK-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR assessed as SRC1 coactivator peptide recruitment by cell free FRET assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 538.43, ALogP 8.13, HBA 5, HBD 1, PSA 81.79, QED 0.21
Compound (SMILES): COc1ccc(-c2nnc3ccc(NC4CC4)nn23)cc1
InChIKey: INYTUQQBTZLTFF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 assessed as [32P] incorporation preincubated for 15 mins before ATP substrate addition by coupled spectrophotometric assay
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 281.32, ALogP 2.37, HBA 6, HBD 1, PSA 64.34, QED 0.8
Compound (SMILES): CCn1c2cc(Cl)c(F)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HXWWNIUEVOHPKT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1
Measurement: Ki = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 282.66, ALogP 2.25, HBA 4, HBD 1, PSA 68, QED 0.74
Compound (SMILES): c1ccc(-c2nnc3ccc(NC4CC4)nn23)cc1
InChIKey: RCJWOHKIDMXOTM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 assessed as [32P] incorporation preincubated for 15 mins before ATP substrate addition by coupled spectrophotometric assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 251.29, ALogP 2.37, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): FC(F)(F)c1ccccc1-c1nnc2ccc(NC3CC3)nn12
InChIKey: BGNSTSAZCBPMLZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 assessed as [32P] incorporation preincubated for 15 mins before ATP substrate addition by coupled spectrophotometric assay
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 319.29, ALogP 3.38, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): COc1ccccc1Nc1nnc(-c2cc(C(F)(F)F)nn2-c2cccc(CNC(=O)[C@H](C)N)c2)o1
InChIKey: JHJFTIQINCAVTE-ZDUSSCGKSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 assessed as blockade of histone H3 methylation
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 501.47, ALogP 3.66, HBA 9, HBD 3, PSA 133.12, QED 0.33
Compound (SMILES): Cc1cc(-c2nnc(-c3ccccc3)o2)n(-c2cccc(CNC(=O)[C@H](C)N)c2)n1
InChIKey: SGQZJUXMWVKDSB-HNNXBMFYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 assessed as blockade of histone H3 methylation
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 402.46, ALogP 2.86, HBA 7, HBD 2, PSA 111.86, QED 0.51
Compound (SMILES): C[C@H](N)C(=O)NCc1cccc(-c2c(-c3nnc(-c4ccccc4)o3)cnn2C)c1
InChIKey: VBCSZLNSQITIIS-AWEZNQCLSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 assessed as blockade of histone H3 methylation
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 402.46, ALogP 2.77, HBA 7, HBD 2, PSA 111.86, QED 0.51
Compound (SMILES): C[C@H](N)C(=O)NCc1cccc(-c2nn(C)cc2-c2nnc(-c3ccccc3)o2)c1
InChIKey: SQWNQGVRZCOCSD-AWEZNQCLSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 assessed as blockade of histone H3 methylation
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 402.46, ALogP 2.77, HBA 7, HBD 2, PSA 111.86, QED 0.51
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(CC)CC)CC3)s2)cc1
InChIKey: FKFXZYVMDNOTOS-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 538.69, ALogP 4.58, HBA 7, HBD 2, PSA 122.24, QED 0.43
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OCC(C)(C)C)CC3)s2)cc1
InChIKey: UFVAMNFOSNVREZ-JOCHJYFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 538.69, ALogP 4.44, HBA 7, HBD 2, PSA 122.24, QED 0.48
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)(C)C)CC3)s2)cc1
InChIKey: WCUFVZOKFLTYIS-OAQYLSRUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 524.66, ALogP 4.19, HBA 7, HBD 2, PSA 122.24, QED 0.53
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC4CCCC4)CC3)s2)cc1
InChIKey: HRESAHCPDRLLRL-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 536.67, ALogP 4.34, HBA 7, HBD 2, PSA 122.24, QED 0.49
Compound (SMILES): CCCCCCCCCC(C)(C)CC(=O)N[C@H]1CCCCNC1=O
InChIKey: GTLMTOKNKHISJM-KRWDZBQOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of CCL2-induced chemotaxis after 2 hrs by microtiter format trans-well migration assay
Measurement: ED50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 338.54, ALogP 4.33, HBA 2, HBD 2, PSA 58.2, QED 0.55
Compound (SMILES): CCCCCC12CCC(C(=O)N[C@H]3CCCCNC3=O)(CC1)CC2
InChIKey: KNDFKRSFYXXTPN-DZIBYMRMSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of CCL2-induced chemotaxis after 2 hrs by microtiter format trans-well migration assay
Measurement: ED50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 334.5, ALogP 3.69, HBA 2, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): O=C1NCCCC[C@@H]1NC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: FRJOFURBYVCNEN-ZZTKBFGJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of CCL2-induced chemotaxis after 2 hrs by microtiter format trans-well migration assay
Measurement: ED50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 290.41, ALogP 1.99, HBA 2, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): O=C1NCCCC[C@H]1NC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: FRJOFURBYVCNEN-DLUQRMLASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of CCL2-induced chemotaxis after 2 hrs by microtiter format trans-well migration assay
Measurement: ED50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 290.41, ALogP 1.99, HBA 2, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)N[C@H]1CCCCNC1=O
InChIKey: KFAALOQUGLRPEW-URZJAHPPSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of CCL2-induced chemotaxis after 2 hrs by microtiter format trans-well migration assay
Measurement: ED50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 304.43, ALogP 2.38, HBA 2, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): CC1(C(=O)N[C@H]2CCCCNC2=O)CCCCC1
InChIKey: DCWQNCVQDSMMDI-NSHDSACASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of CCL2-induced chemotaxis after 2 hrs by microtiter format trans-well migration assay
Measurement: ED50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 252.36, ALogP 1.74, HBA 2, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3ncc(N4CCC(C(F)(F)F)CC4)s3)cc2C1
InChIKey: DDBUSUIOOVEUAC-MIZPHKNDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 594.65, ALogP 5.16, HBA 5, HBD 1, PSA 65.54, QED 0.5
Compound (SMILES): COc1cccc(-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)c1
InChIKey: DVHIIOLZYZNPJG-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 354.41, ALogP 5.16, HBA 4, HBD 2, PSA 73.73, QED 0.53
Compound (SMILES): COc1ccccc1-c1cncc(C#N)c1Nc1ccc2[nH]ccc2c1C
InChIKey: NJADSZALPMCYLV-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 354.41, ALogP 5.16, HBA 4, HBD 2, PSA 73.73, QED 0.53
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2ccc(OCCN3CCOCC3)cc2)ccc2[nH]ccc12
InChIKey: YUZANCJQMKLODH-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 453.55, ALogP 4.86, HBA 6, HBD 2, PSA 86.2, QED 0.42
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2ccc(OCCN3CCN(C)CC3)cc2)ccc2[nH]ccc12
InChIKey: LTGPAFCQBMWTBC-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 466.59, ALogP 4.78, HBA 6, HBD 2, PSA 80.21, QED 0.41
Compound (SMILES): Cc1cc2[nH]ccc2cc1Nc1c(C#N)cncc1-c1ccc(OCCN2CCN(C)CC2)cc1
InChIKey: UOHOMVNTUXAPFC-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human PKCtheta by IMAP assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 466.59, ALogP 4.78, HBA 6, HBD 2, PSA 80.21, QED 0.41
Compound (SMILES): CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)O)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2
InChIKey: ABFLENNUCCPFIK-PYICNBCASA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibition of AT2 receptor
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 1369.49
Compound (SMILES): CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NCCN(C)C)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2
InChIKey: CSEXVIOYIBKSFG-OSMKVLJESA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibition of AT2 receptor
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1439.63
Compound (SMILES): CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NCCCN4CCN(C)CC4)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2
InChIKey: IHXQGBZQMKTZGI-DDKZQSMASA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibition of AT2 receptor
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1508.73
Compound (SMILES): CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NCCCN4CCOCC4)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2
InChIKey: BWCXVLNREMJDMQ-OSOWYNGYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibition of AT2 receptor
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1495.69
Compound (SMILES): CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)N4CCN(C)CC4)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2
InChIKey: KOKASQQJFQLTBX-GOEYGBDMSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibition of AT2 receptor
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 1451.64
Compound (SMILES): CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NCCNC(=O)CN(C)C)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2
InChIKey: CMHBSBXLXUUEAE-PKUZTAEDSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibition of AT2 receptor
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 1496.68
Compound (SMILES): CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(O)c(-c3nc(C(=O)NCCNC(=O)CN4CCOCC4)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2
InChIKey: UPJILBVFMLPXHM-LFBRNOOCSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibition of AT2 receptor
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1538.71
Compound (SMILES): CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(OC)c(-c3nc(C(=O)NCCCN4CCN(C)CC4)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2
InChIKey: IIMPTFYRDZFUHW-GEBYQFPSSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibition of AT2 receptor
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 1522.76
Compound (SMILES): CO/C(C)=C1/NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2cc(OC)c(-c3nc(C(=O)NCCCN4CCOCC4)cs3)nc2-c2csc(n2)[C@@H]2COC(=O)c3c4c5c(cccc5n3O)COC(=O)[C@@H](O[C@H]3C[C@](C)(O)[C@H](N(C)C)[C@H](C)O3)[C@@H](OC4)[C@H](NC(=O)c3csc1n3)c1nc(cs1)C(=O)N2
InChIKey: ATHBTCOFQCXOFU-DDKZQSMASA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibition of AT2 receptor
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 1509.72
Compound (SMILES): CS(=O)(=O)Nc1ccc(CNC(=O)CCc2ccc(Br)cc2)cc1F
InChIKey: KYFRAPIQYAELCT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as reduction of capsaicin-stimulated 45Ca2+ uptake
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.31, ALogP 3.21, HBA 3, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): CS(=O)(=O)Nc1ccc(CNC(=O)/C=C/c2ccc(I)cc2)cc1F
InChIKey: KLOPICDADCEBGF-WEVVVXLNSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as reduction of capsaicin-stimulated 45Ca2+ uptake
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.3, ALogP 3.13, HBA 3, HBD 2, PSA 75.27, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: OIGYNSAUCNCHPH-XYOKQWHBSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as reduction of capsaicin-stimulated 45Ca2+ uptake
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 404.51, ALogP 3.82, HBA 3, HBD 2, PSA 75.27, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc(CCC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: VDYASIZLCFWDDV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as reduction of capsaicin-stimulated 45Ca2+ uptake
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 406.52, ALogP 3.74, HBA 3, HBD 2, PSA 75.27, QED 0.74
Compound (SMILES): CC(C)Cc1ccc(CCC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: VLDFXPBBHFPRKL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as reduction of capsaicin-stimulated 45Ca2+ uptake
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 406.52, ALogP 3.64, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C2=CCO[C@H]12
InChIKey: NUZQEERURRSHHA-LXYJLSMTSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]1-alpha,25-(OH)2D3 from rat recombinant full length VDR
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 440.67, ALogP 6.28, HBA 3, HBD 2, PSA 49.69, QED 0.48
Compound (SMILES): Cc1ccc(N(C(=O)NCCCN2CCC3(CCc4ccccc43)CC2)c2ccc(F)cc2)cc1
InChIKey: SPPVYRMMRKTURF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 471.62, ALogP 6.35, HBA 2, HBD 1, PSA 35.58, QED 0.43
Compound (SMILES): Cc1ccc(N(C(=O)NCCCN2CCC3(CCc4ccccc43)CC2)c2ccc(C)cc2)cc1
InChIKey: KWMMLXRVWDEIDY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 467.66, ALogP 6.52, HBA 2, HBD 1, PSA 35.58, QED 0.42
Compound (SMILES): Cc1ccc(N(C(=O)NCCCN2CCC3(CCc4ccccc43)CC2)c2cccc(F)c2)cc1
InChIKey: PYGPEGZKDLTLHJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 471.62, ALogP 6.35, HBA 2, HBD 1, PSA 35.58, QED 0.43
Compound (SMILES): Nc1nc(C2(c3ccc(Cl)cc3)CCCC2)cs1
InChIKey: XPFGLSFZHFEJTJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 at pH 4.5
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 278.81, ALogP 4.24, HBA 3, HBD 1, PSA 38.91, QED 0.89
Compound (SMILES): COc1ccc(C2(c3csc(N)n3)CCCC2)cc1
InChIKey: CKMNYFMEILPBLI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 at pH 4.5
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 274.39, ALogP 3.59, HBA 4, HBD 1, PSA 48.14, QED 0.93
Compound (SMILES): COc1ccc(C(Cc2ccccc2)c2csc(N)n2)cc1
InChIKey: GJBZQLOSCWVBDU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 at pH 4.5
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 310.42, ALogP 4.11, HBA 4, HBD 1, PSA 48.14, QED 0.77
Compound (SMILES): COc1ccc(C(Cc2cc([N+](=O)[O-])ccc2OC)c2csc(N)n2)cc1
InChIKey: PBSYABIBXNOMBJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 at pH 4.5
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 385.45, ALogP 4.03, HBA 7, HBD 1, PSA 100.51, QED 0.49
Compound (SMILES): CC(C)c1onc(COc2ccc(Cl)cc2)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: RUIANLHQUZLHGM-VOTSOKGWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in african green monkey CV1 cells by luciferase reporter gene transient transfection assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 538.43, ALogP 8.13, HBA 5, HBD 1, PSA 81.79, QED 0.21
Compound (SMILES): Cc1cccc(Cl)c1OCc1noc(C(C)C)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: YXUXKJYEKFJQIU-ZHACJKMWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in african green monkey CV1 cells by luciferase reporter gene transient transfection assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 552.45, ALogP 8.44, HBA 5, HBD 1, PSA 81.79, QED 0.2
Compound (SMILES): Cc1cccc(C)c1OCc1noc(C(C)C)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: FCAIIXKRVYSGEA-VAWYXSNFSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in african green monkey CV1 cells by luciferase reporter gene transient transfection assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 532.04, ALogP 8.09, HBA 5, HBD 1, PSA 81.79, QED 0.21
Compound (SMILES): FC(F)(F)c1cccc(-c2nnc3ccc(NC4CC4)nn23)c1
InChIKey: MKSNEZJPGYOXLT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 assessed as [32P] incorporation preincubated for 15 mins before ATP substrate addition by coupled spectrophotometric assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 319.29, ALogP 3.38, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): FC(F)(F)c1ccc(-c2nnc3ccc(NC4CC4)nn23)cc1
InChIKey: IRFDEDLBWHFGGS-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 319.29, ALogP 3.38, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): Fc1ccccc1-c1nnc2ccc(NC3CC3)nn12
InChIKey: HBHBLYWNRVLBMO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 assessed as [32P] incorporation preincubated for 15 mins before ATP substrate addition by coupled spectrophotometric assay
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 269.28, ALogP 2.5, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): Fc1cccc(-c2nnc3ccc(NC4CC4)nn23)c1
InChIKey: GTSKFJRAILBVEH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 assessed as [32P] incorporation preincubated for 15 mins before ATP substrate addition by coupled spectrophotometric assay
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 269.28, ALogP 2.5, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): COc1cccc(-c2nnc3ccc(NC4CC4)nn23)c1
InChIKey: LKLBREDJNPZXBM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 assessed as [32P] incorporation preincubated for 15 mins before ATP substrate addition by coupled spectrophotometric assay
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 281.32, ALogP 2.37, HBA 6, HBD 1, PSA 64.34, QED 0.8
Compound (SMILES): FC(F)(F)c1cccc(-c2nnc3ccc(NCC4CC4)nn23)c1
InChIKey: QBOSRPRLPGKQCX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 assessed as [32P] incorporation preincubated for 15 mins before ATP substrate addition by coupled spectrophotometric assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 333.32, ALogP 3.63, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): C[C@H](N)C(=O)NCc1cccc(-c2ocnc2-c2nnc(-c3ccccc3)o2)c1
InChIKey: OOJBWOXELLDMMU-ZDUSSCGKSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 assessed as blockade of histone H3 methylation
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 389.42, ALogP 3.02, HBA 7, HBD 2, PSA 120.07, QED 0.52
Compound (SMILES): C[C@H](N)C(=O)NCc1cccc(-n2cncc2-c2nnc(-c3ccccc3)o2)c1
InChIKey: WVVLEGUSQWWYOH-AWEZNQCLSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 assessed as blockade of histone H3 methylation
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 388.43, ALogP 2.55, HBA 7, HBD 2, PSA 111.86, QED 0.52
Compound (SMILES): C[C@H](N)C(=O)N(C)Cc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3ccccc3)o2)c1
InChIKey: HDTUSMUDQRLCHH-AWEZNQCLSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 assessed as blockade of histone H3 methylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.45, ALogP 3.91, HBA 7, HBD 1, PSA 103.07, QED 0.46
Compound (SMILES): C[C@H](N)CNCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3ccccc3)o2)c1
InChIKey: AGXSWWXHZRAXTP-AWEZNQCLSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 assessed as blockade of histone H3 methylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.45, ALogP 4.04, HBA 7, HBD 2, PSA 94.79, QED 0.45
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC4CCOCC4)CC3)s2)cc1
InChIKey: RTBMQALBDMCUCU-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 552.67, ALogP 3.57, HBA 8, HBD 2, PSA 131.47, QED 0.48
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)NC(C)(C)C)CC3)s2)cc1
InChIKey: SLNHKZUUBJBCKF-HXUWFJFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 509.65, ALogP 3.38, HBA 6, HBD 3, PSA 125.04, QED 0.53
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)NC(C)C)CC3)s2)cc1
InChIKey: IMLFQSRCUZAGNQ-HXUWFJFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 495.62, ALogP 2.99, HBA 6, HBD 3, PSA 125.04, QED 0.52
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)NC(C)C)CC3)s2)cc1
InChIKey: JWKIHGMBZXIUII-OAQYLSRUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 509.65, ALogP 3.38, HBA 6, HBD 3, PSA 125.04, QED 0.48
Compound (SMILES): O=C(N[C@H]1CCCCNC1=O)C1CCCCC1
InChIKey: BBMGDVJZFDPDPH-NSHDSACASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of CCL2-induced chemotaxis after 2 hrs by microtiter format trans-well migration assay
Measurement: ED50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 238.33, ALogP 1.35, HBA 2, HBD 2, PSA 58.2, QED 0.76
Compound (SMILES): O=C(N[C@H]1CCCCNC1=O)C1=CCCCC1
InChIKey: NRJNOQLJTOYSJC-NSHDSACASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of CCL2-induced chemotaxis after 2 hrs by microtiter format trans-well migration assay
Measurement: ED50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 236.31, ALogP 1.27, HBA 2, HBD 2, PSA 58.2, QED 0.76
Compound (SMILES): CCC(C)(C)C(=O)N[C@H]1CCCCNC1=O
InChIKey: MULJKMXGNNWTOH-VIFPVBQESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of CCL2-induced chemotaxis after 2 hrs by microtiter format trans-well migration assay
Measurement: ED50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 226.32, ALogP 1.21, HBA 2, HBD 2, PSA 58.2, QED 0.76
Compound (SMILES): CC(C)(C)C(=O)N[C@H]1CCCCNC1=O
InChIKey: FAFRIRJGUOTURZ-QMMMGPOBSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of CCL2-induced chemotaxis after 2 hrs by microtiter format trans-well migration assay
Measurement: ED50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 212.29, ALogP 0.82, HBA 2, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): CC(CCl)(CCl)C(=O)N[C@H]1CCCCNC1=O
InChIKey: FQGUKMZYKQKCCB-QMMMGPOBSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of CCL2-induced chemotaxis after 2 hrs by microtiter format trans-well migration assay
Measurement: ED50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 281.18, ALogP 1.26, HBA 2, HBD 2, PSA 58.2, QED 0.76
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3ncc(-c4ccc(F)cc4)s3)cc2C1
InChIKey: RGYAICMEYBJRDC-DCLXLUIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 537.6, ALogP 5.19, HBA 4, HBD 1, PSA 62.3, QED 0.47
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3ncn(-c4ccc(F)cc4)n3)cc2C1
InChIKey: CKIKDJDGOCOXEI-YCRNBWNJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 521.54, ALogP 3.65, HBA 5, HBD 1, PSA 80.12, QED 0.53
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3cn(-c4ccc(F)cc4)cn3)cc2C1
InChIKey: IPBZZTDOABSBMR-DCLXLUIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 520.55, ALogP 4.25, HBA 4, HBD 1, PSA 67.23, QED 0.53
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3ccc(C(F)(F)F)cn3)cc2)cc1)C(=O)O
InChIKey: DLIDNAIAJWGAIF-JOCHJYFZSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase1
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 508.52, ALogP 4.73, HBA 5, HBD 2, PSA 105.59, QED 0.43
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3ccc4ccccc4n3)cc2)cc1)C(=O)O
InChIKey: HUFYFZIOIOJSHB-AREMUKBSSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase1
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 490.58, ALogP 4.87, HBA 5, HBD 2, PSA 105.59, QED 0.35
Compound (SMILES): Cc1cc2ccccc2nc1OCc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2)cc1
InChIKey: CIOOPYAGXLBCTE-AREMUKBSSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 504.61, ALogP 5.18, HBA 5, HBD 2, PSA 105.59, QED 0.33
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3cc4cccc(C(F)(F)F)c4nc3C(F)(F)F)cc2)cc1)C(=O)O
InChIKey: QNIFCZFJMBLSMY-XMMPIXPASA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 626.58, ALogP 6.91, HBA 5, HBD 2, PSA 105.59, QED 0.2
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3ccc(C(=O)c4ccc(F)cc4)cc3)cc2)cc1)C(=O)O
InChIKey: ZHXMXRVBOZWQPF-GDLZYMKVSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase1
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 561.63, ALogP 5.69, HBA 5, HBD 2, PSA 109.77, QED 0.23
Compound (SMILES): O=C([O-])c1cccc(Cc2cc(Cl)ccc2OCC2CCCCC2)n1.[Na+]
InChIKey: ZSHMRRWEZNEQHL-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 359.85, ALogP 4.98, HBA 3, HBD 1, PSA 59.42, QED 0.79
Compound (SMILES): O=C([O-])c1cccc(Cc2cc(Cl)ccc2OCC2CCCC2)n1.[Na+]
InChIKey: GQGXYAGLJPZIMW-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO cells
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 345.83, ALogP 4.59, HBA 3, HBD 1, PSA 59.42, QED 0.83
Compound (SMILES): O=C([O-])c1cccc(Cc2cc(Cl)ccc2OCC2CC2)n1.[Na+]
InChIKey: KMJMIFRGHKSHKI-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO cells
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 317.77, ALogP 3.81, HBA 3, HBD 1, PSA 59.42, QED 0.88
Compound (SMILES): C[C@H]1CN(C(c2ccccc2)c2ccccc2)CC[C@@]1(O)c1ccccc1
InChIKey: GRXVSGFWVGQEOE-CPJSRVTESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells
Measurement: Ki = 1571 nM (pChEMBL 5.800000190734863)
Descriptors: MW 357.5, ALogP 5.01, HBA 2, HBD 1, PSA 23.47, QED 0.71
Compound (SMILES): OC1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1)c1ccccc1
InChIKey: CLYMVAVVSSYJKT-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 369.51, ALogP 5.29, HBA 2, HBD 1, PSA 23.47, QED 0.68
Compound (SMILES): OC1(c2ccccc2)CC2CCCC(C1)N2C(c1ccccc1)c1ccccc1
InChIKey: SDVZRKUEUJWWHJ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 383.54, ALogP 5.68, HBA 2, HBD 1, PSA 23.47, QED 0.63
Compound (SMILES): Cc1ccccc1C(c1ccccc1C)N1C2CCC1CC(O)(c1ccccc1)C2
InChIKey: LOSJNRBXNQTUNT-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 397.56, ALogP 5.91, HBA 2, HBD 1, PSA 23.47, QED 0.59
Compound (SMILES): OC1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: FRMIDCOICRIAHB-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 438.4, ALogP 6.6, HBA 2, HBD 1, PSA 23.47, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(-c3nc(CNC(=O)OC(C)(C)C)no3)c3ccccc32)cc1OC
InChIKey: MXBLVUHHUMOQPP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 515.55, ALogP 3.37, HBA 11, HBD 1, PSA 147.67, QED 0.39
Compound (SMILES): O=C1Nc2cc(/C=C/c3ccccc3)ccc2C1=O
InChIKey: ZQOJVXBKHOCLGH-VOTSOKGWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant wild-type MAOA from human liver expressed in Pichia pastoris
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 249.27, ALogP 2.99, HBA 2, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(Cl)cc1Cl
InChIKey: AGSJCDZPIJHFJN-UHFFFAOYSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of human DNA polymerase alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.35, ALogP 6.16, HBA 3, HBD 1, PSA 49.41, QED 0.59
Compound (SMILES): COc1cc2c(c(OC)c1OC)C(=O)[C@H](O)[C@@H](c1ccc(O)c(O)c1)O2
InChIKey: AJDOXUZMGBDQQH-JKSUJKDBSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase assessed as formation of formazan at 16 ug/ml after 2 hrs by spectrophotometry
Measurement: IC50 = 96700 nM (pChEMBL 4.010000228881836)
Descriptors: MW 362.33, ALogP 1.8, HBA 8, HBD 3, PSA 114.68, QED 0.71
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(Nc3cccc(C(N)=O)c3)c2)c(=O)c1=O)c1ccccc1
InChIKey: MIBQVKWORSUIKS-CQSZACIVSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 427.46, ALogP 3.44, HBA 7, HBD 4, PSA 126.21, QED 0.32
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(Nc3ccncn3)c2)c(=O)c1=O)c1ccccc1
InChIKey: QIARVAMRJALGOD-CYBMUJFWSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 386.42, ALogP 3.13, HBA 8, HBD 3, PSA 108.9, QED 0.42
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(Nc3cnccn3)c2)c(=O)c1=O)c1ccccc1
InChIKey: UINFNCTZTORHRM-CYBMUJFWSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 386.42, ALogP 3.13, HBA 8, HBD 3, PSA 108.9, QED 0.42
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(Nc3ncccn3)c2)c(=O)c1=O)c1ccccc1
InChIKey: QBJIOCUFCVQFQI-CYBMUJFWSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 386.42, ALogP 3.13, HBA 8, HBD 3, PSA 108.9, QED 0.42
Compound (SMILES): CC(=O)Nc1cc(Nc2c(N[C@H](C)c3ccccc3)c(=O)c2=O)ccn1
InChIKey: YEUZJEJCUQVIFH-LLVKDONJSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 350.38, ALogP 2.55, HBA 6, HBD 3, PSA 100.19, QED 0.59
Compound (SMILES): N#CC1OC2(CCN(Cc3ccc(F)cc3)CC2)c2ccccc21
InChIKey: JHTMCOQNMIGDFK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by solid scintillation analysis
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 322.38, ALogP 3.91, HBA 3, HBD 0, PSA 36.26, QED 0.84
Compound (SMILES): C=CCC1OC2(CCN(Cc3ccc(F)cc3)CC2)c2ccccc21
InChIKey: UAWIOOOQDGTXGP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by solid scintillation analysis
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 337.44, ALogP 4.96, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3ccc(C(=O)C4CCCCC4)cc3)cc2)cc1)C(=O)O
InChIKey: CYVZQRKPMGDNKM-GDLZYMKVSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase1
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 549.69, ALogP 6.08, HBA 5, HBD 2, PSA 109.77, QED 0.28
Compound (SMILES): OC1CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: IWOBORNYYLIANT-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 362.3, ALogP 5.07, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): O=C(Nc1ccccc1)c1cccc2c1C(=O)c1ccccc1-2
InChIKey: NHFBPAZHXVDQMC-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema toxin-mediated cAMP production in mouse RAW264.7 cells after 4 hrs by ELISA
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 299.33, ALogP 4.15, HBA 2, HBD 1, PSA 46.17, QED 0.6
Compound (SMILES): Cc1cccc(NC(=O)c2cccc3c2C(=O)c2ccccc2-3)c1
InChIKey: CGSSQGOOBTYQOQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 313.36, ALogP 4.46, HBA 2, HBD 1, PSA 46.17, QED 0.59
Compound (SMILES): C[C@@H](Nc1c(Nc2ccnc(NC(=O)c3cccnc3)c2)c(=O)c1=O)c1ccccc1
InChIKey: MAIPYHWPCVNDJP-CQSZACIVSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 413.44, ALogP 3.24, HBA 7, HBD 3, PSA 113.08, QED 0.4
Compound (SMILES): COC1OC2(CCN(Cc3ccc(F)cc3)CC2)c2ccccc21
InChIKey: IZHIOJKJMMKWEY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by solid scintillation analysis
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 327.4, ALogP 3.99, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): OC1OC2(CCN(Cc3ccc(F)cc3)CC2)c2ccccc21
InChIKey: LSWHJHOGBWZDIQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by solid scintillation analysis
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 313.37, ALogP 3.34, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): O=C1OC2(CCN(Cc3ccc(F)cc3)CC2)c2ccccc21
InChIKey: FYMVPXHEVZKMBP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by solid scintillation analysis
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 311.36, ALogP 3.49, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Fc1ccc(CN2CCC3(CC2)OCc2ccccc23)cc1
InChIKey: IXCUXQYCEDZXOJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (+)-[3H]pentazocine from rat brain sigma1 receptor by competitive binding assay
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 297.37, ALogP 3.85, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(I)s1
InChIKey: MWWDXQSFHDZMRK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human cannabinoid CB2 receptor expressed in CHOK1 cells assessed as cAMP activity
Measurement: EC50 = 29440 nM (pChEMBL 4.53000020980835)
Descriptors: MW 561.28, ALogP 5.95, HBA 5, HBD 1, PSA 50.16, QED 0.4
Compound (SMILES): CC(C)C(=O)c1ccc(OCc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)cc2)cc1
InChIKey: JGTIIKHYSZFICL-AREMUKBSSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 509.62, ALogP 5.16, HBA 5, HBD 2, PSA 109.77, QED 0.35
Compound (SMILES): CC(=O)c1cccc(OCc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)cc2)c1
InChIKey: ZJCGJWXARIQSTN-RUZDIDTESA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 481.57, ALogP 4.52, HBA 5, HBD 2, PSA 109.77, QED 0.41
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3ccc4c(c3)CCCC4=O)cc2)cc1)C(=O)O
InChIKey: OJALZWLVBUFAQK-HHHXNRCGSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase1
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 507.61, ALogP 4.84, HBA 5, HBD 2, PSA 109.77, QED 0.43
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(COc3ccc4c(c3)CCCC4=O)cc2)cc1F)C(=O)O
InChIKey: OGCHDILORAUKBD-HHHXNRCGSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase1
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 525.6, ALogP 4.98, HBA 5, HBD 2, PSA 109.77, QED 0.41
Compound (SMILES): OC1(c2cncs2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: KQUFTAYTBYGDSF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 445.42, ALogP 6.05, HBA 4, HBD 1, PSA 36.36, QED 0.53
Compound (SMILES): OC1(c2cccnn2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: IRRWZIHKAODIIS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 440.37, ALogP 5.39, HBA 4, HBD 1, PSA 49.25, QED 0.59
Compound (SMILES): OC1(c2cccnc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: IWADOPWWRIXIBC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 439.39, ALogP 5.99, HBA 3, HBD 1, PSA 36.36, QED 0.54