lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cccc(Nc2ccc(S(F)(F)(F)(F)F)cc2)c1
InChIKey: RBZKHEAQINDUAJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) using arachidonic acid substrate by colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.29, ALogP 5.79, HBA 2, HBD 2, PSA 49.33, QED 0.69
Compound (SMILES): O=C(O)c1ccccc1Nc1ccc(S(F)(F)(F)(F)F)cc1
InChIKey: CUMCDOPLRDLUMP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) using S-tetralol as substrate
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 339.29, ALogP 5.79, HBA 2, HBD 2, PSA 49.33, QED 0.69
Compound (SMILES): CCOC(=O)c1c(N)sc(C(=O)Nc2cccc([N+](=O)[O-])c2)c1C
InChIKey: SIVTXLSKYVOFHS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Competitive inhibition of SET7 (unknown origin) after 60 mins by AlphaLISA method in presence of SAM
Measurement: IC50 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 349.37, ALogP 2.98, HBA 7, HBD 2, PSA 124.56, QED 0.49
Compound (SMILES): Cc1c(C(=O)Nc2cccc([N+](=O)[O-])c2)sc(N)c1C(=O)OCC(C)C
InChIKey: FOQQPWBTGUNASM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Competitive inhibition of SET7 (unknown origin) after 60 mins by AlphaLISA method in presence of SAM
Measurement: IC50 = 37670 nM (pChEMBL 4.420000076293945)
Descriptors: MW 377.42, ALogP 3.61, HBA 7, HBD 2, PSA 124.56, QED 0.45
Compound (SMILES): Cc1c(C(=O)Nc2cccc([N+](=O)[O-])c2)sc(N)c1C(=O)OC(N)=O
InChIKey: PJGIGXQEPDUVEZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Competitive inhibition of SET7 (unknown origin) after 60 mins by AlphaLISA method in presence of SAM
Measurement: IC50 = 49520 nM (pChEMBL 4.300000190734863)
Descriptors: MW 364.34, ALogP 2.03, HBA 8, HBD 3, PSA 167.65, QED 0.32
Compound (SMILES): CCOC(=O)c1c(N)sc(C(=O)Nc2cccc(C#N)c2)c1C
InChIKey: JQXQQBCAQWJDTA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Competitive inhibition of SET7 (unknown origin) after 60 mins by AlphaLISA method in presence of SAM
Measurement: IC50 = 61550 nM (pChEMBL 4.210000038146973)
Descriptors: MW 329.38, ALogP 2.94, HBA 6, HBD 2, PSA 105.21, QED 0.84
Compound (SMILES): COC(=O)c1c(N)sc(C(=O)Nc2cccc([N+](=O)[O-])c2)c1C
InChIKey: BSKMIMMIUZSPKF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Competitive inhibition of SET7 (unknown origin) after 60 mins by AlphaLISA method in presence of SAM
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 335.34, ALogP 2.59, HBA 7, HBD 2, PSA 124.56, QED 0.5
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
InChIKey: JKWNBJAMAQJONM-WUNQXOFZSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using Suc-AAPF-MCA as substrate after 30 mins
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1454.61
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
InChIKey: PJWRVDWTVAOOQV-JWCAMHMTSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using Suc-AAPF-MCA as substrate after 30 mins
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 1452.68
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
InChIKey: ZXLZUCADFTVDHK-WUNQXOFZSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of KLK7 (unknown origin) expressed in Pichia pastoris X33 using KHLY-pNA substrate by spectrophotometry method
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1453.63
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)CSSC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: MHWPNEADOGSOHV-GWFXKQNSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of alpha-thrombin (unknown origin) using Ac-ATPRpNA substrate by spectrophotometry method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1352.62
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)CSSC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: JXQAMKZXLWPLIJ-SCTSYRJESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of alpha-thrombin (unknown origin) using Ac-ATPRpNA substrate by spectrophotometry method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1354.54
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
InChIKey: VRMZLUPLYRHORK-GIBJNIQWSA-N
Target: Kallikrein-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5K2
Assay: Inhibition of KLK4 (unknown origin) expressed in Sf9 cells using FVQRpNA substrate by spectrophotometry method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1549.85
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
InChIKey: AOMZQHHLSHFCGW-LQFZIJPOSA-N
Target: Kallikrein-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5K2
Assay: Inhibition of KLK4 (unknown origin) expressed in Sf9 cells using FVQRpNA substrate by spectrophotometry method
Measurement: Ki = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1564.86
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: KWSMBEJYQLCPRA-MFPJKNJCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of alpha-thrombin (unknown origin) using Ac-ATPRpNA substrate by spectrophotometry method
Measurement: Ki = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1541.82
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: WLLYNBSNNIWCMO-UATUEGOXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of alpha-thrombin (unknown origin) using Ac-ATPRpNA substrate by spectrophotometry method
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 1591.84
Compound (SMILES): N#Cc1ccc(-c2cccnc2)cc1
InChIKey: GJSLIWQSMSAADF-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells using 11-deoxycorticosterone as substrate assessed as formation of aldosterone after 16 hrs by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 180.21, ALogP 2.62, HBA 2, HBD 0, PSA 36.68, QED 0.68
Compound (SMILES): N#Cc1ccc(-c2cncc3c2CCCC3N)cc1
InChIKey: KAIKMBLZNQPQSC-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells using 11-deoxycorticosterone as substrate assessed as formation of aldosterone after 16 hrs by HTRF assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 249.32, ALogP 2.96, HBA 3, HBD 1, PSA 62.7, QED 0.84
Compound (SMILES): CC(=O)NC1CCCc2c(-c3ccc(C#N)cc3)cncc21
InChIKey: VTXPPXZJCHEWPW-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells using 11-deoxycorticosterone as substrate assessed as formation of aldosterone after 16 hrs by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 291.35, ALogP 3.13, HBA 3, HBD 1, PSA 65.78, QED 0.92
Compound (SMILES): CCC(=O)NC1CCCc2c(-c3ccc(C#N)cc3)cncc21
InChIKey: ITXORCJLPUUDIY-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells using 11-deoxycorticosterone as substrate assessed as formation of aldosterone after 16 hrs by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 305.38, ALogP 3.52, HBA 3, HBD 1, PSA 65.78, QED 0.94
Compound (SMILES): CC(C)C(=O)NC1CCCc2c(-c3ccc(C#N)cc3)cncc21
InChIKey: MOUHKVCNIZIARN-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells using 11-deoxycorticosterone as substrate assessed as formation of aldosterone after 16 hrs by HTRF assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 319.41, ALogP 3.77, HBA 3, HBD 1, PSA 65.78, QED 0.94
Compound (SMILES): CCC(=O)NC1CCCc2c(-c3ccc(F)c(F)c3)cncc21
InChIKey: JAZLPXLNFYULNV-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells using 11-deoxycorticosterone as substrate assessed as formation of aldosterone after 16 hrs by HTRF assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 316.35, ALogP 3.93, HBA 2, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): CCC(=O)NC1CCCc2c(-c3cc(F)c(F)cc3F)cncc21
InChIKey: XBIIVZQGMZWYPK-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells using 11-deoxycorticosterone as substrate assessed as formation of aldosterone after 16 hrs by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 334.34, ALogP 4.07, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): CCC(=O)NC1CCCc2c(-c3ccc(Cl)cc3F)cncc21
InChIKey: WLCNXFPIAIQOFK-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells using 11-deoxycorticosterone as substrate assessed as formation of aldosterone after 16 hrs by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 332.81, ALogP 4.44, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): CCC(=O)NC1CCCc2c(-c3ccc(Cl)c(F)c3)cncc21
InChIKey: BTXHAHICPWSTRI-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells using 11-deoxycorticosterone as substrate assessed as formation of aldosterone after 16 hrs by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 332.81, ALogP 4.44, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): CCC(=O)N[C@@H]1CCCc2c(-c3ccc(C#N)cc3)cncc21
InChIKey: ITXORCJLPUUDIY-GOSISDBHSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells using 11-deoxycorticosterone as substrate assessed as formation of aldosterone after 16 hrs by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 305.38, ALogP 3.52, HBA 3, HBD 1, PSA 65.78, QED 0.94
Compound (SMILES): CCC(=O)N[C@H]1CCCc2c(-c3ccc(C#N)cc3)cncc21
InChIKey: ITXORCJLPUUDIY-SFHVURJKSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells using 11-deoxycorticosterone as substrate assessed as formation of aldosterone after 16 hrs by HTRF assay
Measurement: IC50 = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 305.38, ALogP 3.52, HBA 3, HBD 1, PSA 65.78, QED 0.94
Compound (SMILES): Br.CN1CCOC(O)(c2ccc3c(ccc4ccccc43)c2)C1
InChIKey: ZDYMBUYTBQDDHN-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes assessed as reduction in conversion of [3H]farnesyl pyrophosphate to squalene incubated for 30 mins by liquid scintillation counting
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 293.37, ALogP 3.1, HBA 3, HBD 1, PSA 32.7, QED 0.7
Compound (SMILES): Br.OC1(c2ccc3c(ccc4ccccc43)c2)CN2CCCCC2CO1
InChIKey: WJFKJJKYLNFSEY-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes assessed as reduction in conversion of [3H]farnesyl pyrophosphate to squalene incubated for 30 mins by liquid scintillation counting
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 333.43, ALogP 4.02, HBA 3, HBD 1, PSA 32.7, QED 0.68
Compound (SMILES): Br.CN1CC(O)(c2ccc3c(ccc4ccccc43)c2)OC2CCCCC21
InChIKey: QTQGWTUZENVENF-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes assessed as reduction in conversion of [3H]farnesyl pyrophosphate to squalene incubated for 30 mins by liquid scintillation counting
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 347.46, ALogP 4.41, HBA 3, HBD 1, PSA 32.7, QED 0.66
Compound (SMILES): Cc1ccc(OCCSc2nc3ccccc3n2CC(=O)O)c(C)c1
InChIKey: NQKYYTOIPXZUSM-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Activation of human PDK1 catalytic activity using PIFtide as substrate after 1 hr by phosphor imager analysis in presence of [gamma-32P]-ATP relative to control
Measurement: EC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.45, ALogP 3.91, HBA 5, HBD 1, PSA 64.35, QED 0.51
Compound (SMILES): O=P(O)(O)[C@H](NC[C@@H]1CCCc2ccccc21)c1ccc(F)cc1
InChIKey: IZVZWRXPGQHJMQ-YJBOKZPZSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Activation of human PDK1 catalytic activity using PIFtide as substrate after 1 hr by phosphor imager analysis in presence of [gamma-32P]-ATP relative to control
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 349.34, ALogP 3.71, HBA 2, HBD 3, PSA 69.56, QED 0.72
Compound (SMILES): Cc1ccccc1OCCSc1nc2ccccc2n1CC(=O)O
InChIKey: NPOWKXOEFGGRMA-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Displacement of PIFtide from human PDK1 PIF pocket after 1 hr by fluorescence polarization assay
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 342.42, ALogP 3.6, HBA 5, HBD 1, PSA 64.35, QED 0.52
Compound (SMILES): C[C@@H](CN[C@H](c1ccc(F)c(F)c1)P(=O)(O)O)c1ccccc1
InChIKey: VOOWOTDGINXRPG-ZBEGNZNMSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Displacement of PIFtide from human PDK1 PIF pocket after 1 hr by fluorescence polarization assay
Measurement: Kd = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 341.29, ALogP 3.53, HBA 2, HBD 3, PSA 69.56, QED 0.7
Compound (SMILES): Cc1cc(-c2ccc(OC(=O)Nc3ccc(-c4ccccc4)cc3)cc2)ccn1
InChIKey: SKEASFKQXINEJD-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of PORCN in mouse Leydig cells overexpressing Wnt3A co-cultured with TM3 cells transfected with Wnt-luciferase gene after 24 hrs by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.45, ALogP 6.33, HBA 3, HBD 1, PSA 51.22, QED 0.45
Compound (SMILES): Cc1cc(-c2ccc(OC(=O)Nc3ccc(-c4cccnc4)cc3)cc2)ccn1
InChIKey: VNKYYEYCCNEXOK-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in mouse L Wnt3A cells co-cultured with TM3 cells harboring luciferase reporter gene assessed as reduction in Wnt ligand-driven LEF/TCF-dependent transcriptional activity
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 381.44, ALogP 5.73, HBA 4, HBD 1, PSA 64.11, QED 0.49
Compound (SMILES): Cc1cc(-c2ccc(OC(=O)Nc3ccc(-c4cnccn4)cn3)cc2)ccn1
InChIKey: AQUPHPLXUVSULY-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in mouse L Wnt3A cells co-cultured with TM3 cells harboring luciferase reporter gene assessed as reduction in Wnt ligand-driven LEF/TCF-dependent transcriptional activity
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 383.41, ALogP 4.52, HBA 6, HBD 1, PSA 89.89, QED 0.56
Compound (SMILES): Cc1cc(-c2cccc(OCC(=O)Nc3ccc(-c4cnccn4)cn3)c2)ccn1
InChIKey: OTMNHPNLJNXPDA-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in mouse L Wnt3A cells co-cultured with TM3 cells harboring luciferase reporter gene assessed as reduction in Wnt ligand-driven LEF/TCF-dependent transcriptional activity
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 397.44, ALogP 3.93, HBA 6, HBD 1, PSA 89.89, QED 0.53
Compound (SMILES): Cc1cc(-c2cccc(NCC(=O)Nc3ccc(-c4cnccn4)cn3)c2)ccn1
InChIKey: DWGKNFKFIWKOSA-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in mouse L Wnt3A cells co-cultured with TM3 cells harboring luciferase reporter gene assessed as reduction in Wnt ligand-driven LEF/TCF-dependent transcriptional activity
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 396.45, ALogP 3.96, HBA 6, HBD 2, PSA 92.69, QED 0.51
Compound (SMILES): Cc1cc(-c2cccc(SCC(=O)Nc3ccc(-c4cnccn4)cn3)c2)ccn1
InChIKey: NWTCVMKPMDPIIM-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in mouse L Wnt3A cells co-cultured with TM3 cells harboring luciferase reporter gene assessed as reduction in Wnt ligand-driven LEF/TCF-dependent transcriptional activity
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 413.51, ALogP 4.64, HBA 6, HBD 1, PSA 80.66, QED 0.46
Compound (SMILES): O=C(COc1ccc2ccncc2c1)Nc1ccc(-c2cnccn2)cn1
InChIKey: RLZSMAYHMSNWRY-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in mouse L Wnt3A cells co-cultured with TM3 cells harboring luciferase reporter gene assessed as reduction in Wnt ligand-driven LEF/TCF-dependent transcriptional activity
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 357.37, ALogP 3.1, HBA 6, HBD 1, PSA 89.89, QED 0.59
Compound (SMILES): O=C(COc1ccc2ccccc2c1)Nc1ccc(-c2cnccn2)cn1
InChIKey: FNZKUKLUIGSDDI-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in mouse L Wnt3A cells co-cultured with TM3 cells harboring luciferase reporter gene assessed as reduction in Wnt ligand-driven LEF/TCF-dependent transcriptional activity
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 356.39, ALogP 3.71, HBA 5, HBD 1, PSA 77, QED 0.59
Compound (SMILES): O=C(COc1ccc2[nH]ncc2c1)Nc1ccc(-c2cnccn2)cn1
InChIKey: RCJLBNFSLNAABQ-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in mouse L Wnt3A cells co-cultured with TM3 cells harboring luciferase reporter gene assessed as reduction in Wnt ligand-driven LEF/TCF-dependent transcriptional activity
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 346.35, ALogP 2.43, HBA 6, HBD 2, PSA 105.68, QED 0.57
Compound (SMILES): O=C(CNc1ccc2[nH]ncc2c1)Nc1ccc(-c2cnccn2)cn1
InChIKey: ACYAEBIDZROAIG-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in mouse L Wnt3A cells co-cultured with TM3 cells harboring luciferase reporter gene assessed as reduction in Wnt ligand-driven LEF/TCF-dependent transcriptional activity
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 345.37, ALogP 2.47, HBA 6, HBD 3, PSA 108.48, QED 0.51
Compound (SMILES): Cn1ncc2cc(OCC(=O)Nc3ccc(-c4cnccn4)cn3)ccc21
InChIKey: UHPQRSXUVUVSAD-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in mouse L Wnt3A cells co-cultured with TM3 cells harboring luciferase reporter gene assessed as reduction in Wnt ligand-driven LEF/TCF-dependent transcriptional activity
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 360.38, ALogP 2.44, HBA 7, HBD 1, PSA 94.82, QED 0.59
Compound (SMILES): Cn1ncc2cc(NCC(=O)Nc3ccc(-c4cnccn4)cn3)ccc21
InChIKey: QASUIEOQRDXKET-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in mouse L Wnt3A cells co-cultured with TM3 cells harboring luciferase reporter gene assessed as reduction in Wnt ligand-driven LEF/TCF-dependent transcriptional activity
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 359.39, ALogP 2.48, HBA 7, HBD 2, PSA 97.62, QED 0.57
Compound (SMILES): Nc1noc2ccc(OCC(=O)Nc3ccc(-c4cnccn4)cn3)cc12
InChIKey: ITPVXDDJHXLJMW-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in mouse L Wnt3A cells co-cultured with TM3 cells harboring luciferase reporter gene assessed as reduction in Wnt ligand-driven LEF/TCF-dependent transcriptional activity
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 362.35, ALogP 2.28, HBA 8, HBD 2, PSA 129.05, QED 0.55
Compound (SMILES): COc1ccc2cc(OCC(=O)Nc3ccc(-c4cnccn4)cn3)ccc2c1
InChIKey: FWYRXNPAZSPBAM-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in mouse L Wnt3A cells co-cultured with TM3 cells harboring luciferase reporter gene assessed as reduction in Wnt ligand-driven LEF/TCF-dependent transcriptional activity
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 386.41, ALogP 3.72, HBA 6, HBD 1, PSA 86.23, QED 0.54
Compound (SMILES): N#Cc1ccc2cc(OCC(=O)Nc3ccc(-c4cnccn4)cn3)ccc2c1
InChIKey: CTRGJOUCYCKPKF-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in mouse L Wnt3A cells co-cultured with TM3 cells harboring luciferase reporter gene assessed as reduction in Wnt ligand-driven LEF/TCF-dependent transcriptional activity
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 381.4, ALogP 3.58, HBA 6, HBD 1, PSA 100.79, QED 0.57
Compound (SMILES): N#Cc1ccc(OCC(=O)Nc2ccc(-c3cnccn3)cn2)cc1
InChIKey: VXDCNRIDZCXTNU-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in mouse L Wnt3A cells co-cultured with TM3 cells harboring luciferase reporter gene assessed as reduction in Wnt ligand-driven LEF/TCF-dependent transcriptional activity
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 331.34, ALogP 2.43, HBA 6, HBD 1, PSA 100.79, QED 0.77
Compound (SMILES): CC(=O)N1CCc2ccc(OCC(=O)Nc3ccc(-c4cnccn4)cn3)cc2C1
InChIKey: NYBVWXCUMDDIPH-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in mouse L Wnt3A cells co-cultured with TM3 cells harboring luciferase reporter gene assessed as reduction in Wnt ligand-driven LEF/TCF-dependent transcriptional activity
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 403.44, ALogP 2.46, HBA 6, HBD 1, PSA 97.31, QED 0.7
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC(=O)Nc3ccc(-c4cnccn4)cn3)cc2)CC1
InChIKey: CDFKDSAHIOQTEA-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in mouse L Wnt3A cells co-cultured with TM3 cells harboring luciferase reporter gene assessed as reduction in Wnt ligand-driven LEF/TCF-dependent transcriptional activity
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 432.48, ALogP 2.22, HBA 7, HBD 1, PSA 100.55, QED 0.64
Compound (SMILES): Cc1cc(-c2ccc(NCC(=O)Nc3ccc(-c4cnccn4)cn3)cc2)ccn1
InChIKey: QPKDWTFJVUOZOM-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in mouse L Wnt3A cells co-cultured with TM3 cells harboring luciferase reporter gene assessed as reduction in Wnt ligand-driven LEF/TCF-dependent transcriptional activity
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 396.45, ALogP 3.96, HBA 6, HBD 2, PSA 92.69, QED 0.51
Compound (SMILES): Cc1cc(-c2ccc(N(C)CC(=O)Nc3ccc(-c4cnccn4)cn3)cc2)ccn1
InChIKey: ZGRBWKLEMFYLEU-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in mouse L Wnt3A cells co-cultured with TM3 cells harboring luciferase reporter gene assessed as reduction in Wnt ligand-driven LEF/TCF-dependent transcriptional activity
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 410.48, ALogP 3.98, HBA 6, HBD 1, PSA 83.9, QED 0.52
Compound (SMILES): Cc1cc(-c2ccc(SCC(=O)Nc3ccc(-c4cnccn4)cn3)cc2)ccn1
InChIKey: OGSRYQZSSXXEKO-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in mouse L Wnt3A cells co-cultured with TM3 cells harboring luciferase reporter gene assessed as reduction in Wnt ligand-driven LEF/TCF-dependent transcriptional activity
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 413.51, ALogP 4.64, HBA 6, HBD 1, PSA 80.66, QED 0.46
Compound (SMILES): Cc1cc(-c2ccc(CCC(=O)Nc3ccc(-c4cnccn4)cn3)cc2)ccn1
InChIKey: UBCHFVBCRIKZNI-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in mouse L Wnt3A cells co-cultured with TM3 cells harboring luciferase reporter gene assessed as reduction in Wnt ligand-driven LEF/TCF-dependent transcriptional activity
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 395.47, ALogP 4.48, HBA 5, HBD 1, PSA 80.66, QED 0.52
Compound (SMILES): Cc1cc(-c2ccc(OC(C)C(=O)Nc3ccc(-c4cnccn4)cn3)cc2)ccn1
InChIKey: ABECVUABIRGFJZ-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in mouse L Wnt3A cells co-cultured with TM3 cells harboring luciferase reporter gene assessed as reduction in Wnt ligand-driven LEF/TCF-dependent transcriptional activity
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 411.47, ALogP 4.32, HBA 6, HBD 1, PSA 89.89, QED 0.51
Compound (SMILES): Cc1ccc(-c2ncc(CC(=O)Nc3ccc(-c4cnccn4)cn3)cc2C)cn1
InChIKey: JRUJPWQYJMOGKB-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in mouse L Wnt3A cells co-cultured with TM3 cells harboring luciferase reporter gene assessed as reduction in Wnt ligand-driven LEF/TCF-dependent transcriptional activity
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 396.45, ALogP 3.79, HBA 6, HBD 1, PSA 93.55, QED 0.55
Compound (SMILES): Cc1ccc(-c2cn(CCC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)nn2)cc1
InChIKey: WUUBAZLFFIBOOY-SANMLTNESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human MDM2 (17 to 125 residues) assessed as apparent inhibition constant for reduction in MDM2 interaction with FAM-LTFEHYWAQLTS-CONH2 peptide incubated for 30 mins by fluorescence polarisation assay
Measurement: Ki = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 496.57, ALogP 5.03, HBA 6, HBD 2, PSA 106.34, QED 0.34
Compound (SMILES): O=C(N[C@@H](CCCn1cc(-c2ccc(C(F)(F)F)cc2)nn1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIKey: OEFVQIUYYWZFFZ-VWLOTQADSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human MDM2 (17 to 125 residues) assessed as apparent inhibition constant for reduction in MDM2 interaction with FAM-LTFEHYWAQLTS-CONH2 peptide incubated for 30 mins by fluorescence polarisation assay
Measurement: Ki = 6960 nM (pChEMBL 5.159999847412109)
Descriptors: MW 550.54, ALogP 5.74, HBA 6, HBD 2, PSA 106.34, QED 0.28
Compound (SMILES): O=C(N[C@@H](CCCn1cc(-c2ccc(Br)cc2)nn1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIKey: LYHKQAFVCYVOFB-VWLOTQADSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human MDM2 (17 to 125 residues) assessed as apparent inhibition constant for reduction in MDM2 interaction with FAM-LTFEHYWAQLTS-CONH2 peptide incubated for 30 mins by fluorescence polarisation assay
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 561.44, ALogP 5.48, HBA 6, HBD 2, PSA 106.34, QED 0.28
Compound (SMILES): O=C(N[C@@H](CCCn1cc(-c2ccc(I)cc2)nn1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIKey: JGNDLRZJCLANMH-VWLOTQADSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human MDM2 (17 to 125 residues) assessed as apparent inhibition constant for reduction in MDM2 interaction with FAM-LTFEHYWAQLTS-CONH2 peptide incubated for 30 mins by fluorescence polarisation assay
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 608.44, ALogP 5.32, HBA 6, HBD 2, PSA 106.34, QED 0.25
Compound (SMILES): COc1ccc(-c2cn(CCC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)nn2)cc1
InChIKey: YIYDPFAVOAOMAW-SANMLTNESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human MDM2 (17 to 125 residues) assessed as apparent inhibition constant for reduction in MDM2 interaction with FAM-LTFEHYWAQLTS-CONH2 peptide incubated for 30 mins by fluorescence polarisation assay
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 512.57, ALogP 4.73, HBA 7, HBD 2, PSA 115.57, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2cn(CCC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)nn2)cc1
InChIKey: WSTXXFRRXUUZFV-NDEPHWFRSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human MDM2 (17 to 125 residues) assessed as apparent inhibition constant for reduction in MDM2 interaction with FAM-LTFEHYWAQLTS-CONH2 peptide incubated for 30 mins by fluorescence polarisation assay
Measurement: Ki = 7220 nM (pChEMBL 5.139999866485596)
Descriptors: MW 597.67, ALogP 6.06, HBA 8, HBD 3, PSA 144.67, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: CKSRAOBUGISLEI-WYDXDUKVSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human MDM2 (17 to 125 residues) assessed as apparent inhibition constant for reduction in MDM2 interaction with FAM-LTFEHYWAQLTS-CONH2 peptide incubated for 30 mins by fluorescence polarisation assay
Measurement: Ki = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 1563.77
Compound (SMILES): NCCCCN(C[C@H]1CNCCN1)[C@H]1CCCc2cccnc21
InChIKey: NIFWLIOQZQVIEH-SJORKVTESA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of CXCL12-induced calcium flux
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 317.48, ALogP 1.06, HBA 5, HBD 3, PSA 66.21, QED 0.66
Compound (SMILES): NCCCCN(C[C@@H]1CNCCN1)[C@H]1CCCc2cccnc21
InChIKey: NIFWLIOQZQVIEH-IRXDYDNUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of CXCL12-induced calcium flux
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 317.48, ALogP 1.06, HBA 5, HBD 3, PSA 66.21, QED 0.66
Compound (SMILES): NCCCCN(CC1CN(c2ccccc2)CCN1)[C@H]1CCCc2cccnc21
InChIKey: UHSPBYGMFDJODE-YANBTOMASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of CXCL12-induced calcium flux
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 393.58, ALogP 2.98, HBA 5, HBD 2, PSA 57.42, QED 0.68
Compound (SMILES): NCCCCN(C[C@H]1CN(Cc2ccccc2)CCN1)[C@H]1CCCc2cccnc21
InChIKey: FSFDEFLPJSVACO-RPWUZVMVSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of CXCL12-induced calcium flux
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 407.61, ALogP 2.97, HBA 5, HBD 2, PSA 57.42, QED 0.63
Compound (SMILES): NCCCCN(C[C@@H]1CN(Cc2ccccc2)CCN1)[C@H]1CCCc2cccnc21
InChIKey: FSFDEFLPJSVACO-ZEQRLZLVSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of CXCL12-induced calcium flux
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 407.61, ALogP 2.97, HBA 5, HBD 2, PSA 57.42, QED 0.63
Compound (SMILES): NCCCCN(C[C@H]1CN(C(=O)c2ccccc2)CCN1)[C@H]1CCCc2cccnc21
InChIKey: JJZSEBXEANIJCP-GOTSBHOMSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of CXCL12-induced calcium flux
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 421.59, ALogP 2.61, HBA 5, HBD 2, PSA 74.49, QED 0.64
Compound (SMILES): NCCCCN(C[C@@H]1CN(C(=O)c2ccccc2)CCN1)[C@H]1CCCc2cccnc21
InChIKey: JJZSEBXEANIJCP-PKTZIBPZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of CXCL12-induced calcium flux
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 421.59, ALogP 2.61, HBA 5, HBD 2, PSA 74.49, QED 0.64
Compound (SMILES): NCCCCN(C[C@@H]1CN(C(=O)c2ccco2)CCN1)[C@H]1CCCc2cccnc21
InChIKey: QNPWTRQESWAOET-UXHICEINSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of CXCL12-induced calcium flux
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 411.55, ALogP 2.21, HBA 6, HBD 2, PSA 87.63, QED 0.65
Compound (SMILES): NCCCCN(C[C@H]1CN(C(=O)OCc2ccccc2)CCN1)[C@H]1CCCc2cccnc21
InChIKey: CZHUHYRWCIYDBB-ZEQRLZLVSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of CXCL12-induced calcium flux
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 451.62, ALogP 3.11, HBA 6, HBD 2, PSA 83.72, QED 0.57
Compound (SMILES): CC(=O)N(CCc1nc2ccccc2c(=O)n1-c1ccc(C)cc1)C(C)=O
InChIKey: LUNICCPZBKNODU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 363.42, ALogP 2.63, HBA 5, HBD 0, PSA 72.27, QED 0.71
Compound (SMILES): CC(=O)N(CCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)C(C)=O
InChIKey: GAXWIAFRNQPJQA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 367.38, ALogP 2.46, HBA 5, HBD 0, PSA 72.27, QED 0.71
Compound (SMILES): CC(=O)N(CCc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)C(C)=O
InChIKey: WWGRJOKTOVMYFP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 383.84, ALogP 2.98, HBA 5, HBD 0, PSA 72.27, QED 0.69
Compound (SMILES): CC(=O)N(CCc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1)C(C)=O
InChIKey: VVOYEOCTMZAPDV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 374.4, ALogP 2.19, HBA 6, HBD 0, PSA 96.06, QED 0.7
Compound (SMILES): CC(=O)N(CCc1nc2ccccc2c(=O)n1-c1ccc(-c2ccccc2)cc1)C(C)=O
InChIKey: SPLOODKBGBMNNP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 425.49, ALogP 3.99, HBA 5, HBD 0, PSA 72.27, QED 0.48
Compound (SMILES): COc1ccc(-n2c(CCN(C(C)=O)C(C)=O)nc3ccccc3c2=O)cc1
InChIKey: BUIQHQDGUAPNTG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 379.42, ALogP 2.33, HBA 6, HBD 0, PSA 81.5, QED 0.68
Compound (SMILES): COc1ccc(-n2c(CCN(C(C)=O)C(C)=O)nc3ccccc3c2=O)cc1OC
InChIKey: SLXUNWZZMWQWKL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 409.44, ALogP 2.34, HBA 7, HBD 0, PSA 90.73, QED 0.62
Compound (SMILES): COc1ccc(-n2c(CCN(C(C)=O)C(C)=O)nc3cccc(Cl)c3c2=O)cc1
InChIKey: GUWVSMYMWOPQFG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 413.86, ALogP 2.99, HBA 6, HBD 0, PSA 81.5, QED 0.64
Compound (SMILES): COc1ccc(-n2c(CCN(C(C)=O)C(C)=O)nc3ccc(Cl)cc3c2=O)cc1
InChIKey: RHVYQKLXLYKYHP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 413.86, ALogP 2.99, HBA 6, HBD 0, PSA 81.5, QED 0.64
Compound (SMILES): COc1ccc(-n2c(CCN(C(C)=O)C(C)=O)nc3cc(Cl)ccc3c2=O)cc1
InChIKey: ZPALAZACKISLES-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 413.86, ALogP 2.99, HBA 6, HBD 0, PSA 81.5, QED 0.64
Compound (SMILES): COc1ccc(-n2c(CCN(C(C)=O)C(C)=O)nc3c(Cl)cccc3c2=O)cc1
InChIKey: HNGZKBLENRCVOS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 413.86, ALogP 2.99, HBA 6, HBD 0, PSA 81.5, QED 0.64
Compound (SMILES): COc1ccc(-n2c(CCN(C(C)=O)C(C)=O)nc3cc(OC)ccc3c2=O)cc1
InChIKey: PCOYULNTUVCLAD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 409.44, ALogP 2.34, HBA 7, HBD 0, PSA 90.73, QED 0.62
Compound (SMILES): COc1ccc(-n2c(CCN(C(C)=O)C(C)=O)nc3cc(C)ccc3c2=O)cc1
InChIKey: IEJPVEWITHTUGT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 393.44, ALogP 2.64, HBA 6, HBD 0, PSA 81.5, QED 0.67
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCc1nc2ccccc2c(=O)n1-c1ccc2[nH]ccc2c1
InChIKey: LSOUCLFRMMRJSW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 434.46, ALogP 3.71, HBA 5, HBD 1, PSA 88.06, QED 0.44
Compound (SMILES): COc1ccc(-n2c(CCCN3C(=O)c4ccccc4C3=O)nc3ccccc3c2=O)cc1
InChIKey: KIDMLDTYKZDLIV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Florescence Polarization Assay: The activity of the compounds in accordance with the present invention as PDE10 inhibitors may be readily determined without undue experimentation using a fluorescence polarization (FP) methodology well known in the art (Huang, W., et al., J. Biomol Screen, 2002, 7: 215). In particular, the compounds of the Examples had activity in reference assays by exhibiting their ability to inhibit the hydrolysis of the phosphate ester bond of a cyclic nucleotide. Any compound exhibiting a Ki (inhibitory constant) below 1 uM would be considered a PDE10 inhibitor as defined herein.In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following experimental method. PDE10A2 was amplified from human fetal brain cDNA (Clontech, Mountain View, Calif.) using a forward primer corresponding to nucleotides 56-77 of human PDE10A2 (Accession No. AF127480, Genbank Identifier 4894716), containing a Kozak consensus sequence.
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 439.47, ALogP 3.62, HBA 6, HBD 0, PSA 81.5, QED 0.43
Compound (SMILES): COc1ccc(-n2c(CCN3C(=O)c4cccc(Cl)c4C3=O)nc3ccccc3c2=O)cc1
InChIKey: HUMUUGKTSZOVBF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 459.89, ALogP 3.89, HBA 6, HBD 0, PSA 81.5, QED 0.42
Compound (SMILES): COc1ccc(-n2c(CCN3C(=O)c4ccc(Cl)cc4C3=O)nc3ccccc3c2=O)cc1
InChIKey: QNDSGTIBZXEJDD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 459.89, ALogP 3.89, HBA 6, HBD 0, PSA 81.5, QED 0.42
Compound (SMILES): COc1ccc(-n2c(CCN3C(=O)c4c(Cl)ccc(Cl)c4C3=O)nc3ccccc3c2=O)cc1
InChIKey: WVNSIWIDCVGICE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 494.33, ALogP 4.54, HBA 6, HBD 0, PSA 81.5, QED 0.38
Compound (SMILES): COc1ccc(-n2c(CCN3C(=O)c4cccc(C)c4C3=O)nc3ccccc3c2=O)cc1
InChIKey: RRBQEHWNRRTKQE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 439.47, ALogP 3.54, HBA 6, HBD 0, PSA 81.5, QED 0.44
Compound (SMILES): O=c1c2ccc(Cl)cc2sc2c(N3CCNCC3)nc3ccccc3c12
InChIKey: FNEFMBLKZVMMCU-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human recombinant topoisomerase 2 alpha assessed as blocking of supercoiled pHOT DNA relaxation incubated for 45 mins at 37 degC by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 381.89, ALogP 4.03, HBA 5, HBD 1, PSA 45.23, QED 0.4
Compound (SMILES): COc1ccc(-n2c(CCN3C(=O)c4cccc(O)c4C3=O)nc3ccccc3c2=O)cc1
InChIKey: DFBDMARQYSCXEH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 441.44, ALogP 2.94, HBA 7, HBD 1, PSA 101.73, QED 0.48
Compound (SMILES): CCOc1cccc2c1C(=O)N(CCc1nc3ccccc3c(=O)n1-c1ccc(OC)cc1)C2=O
InChIKey: AFNFUXDJGFZZNG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 469.5, ALogP 3.63, HBA 7, HBD 0, PSA 90.73, QED 0.38