lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1c2c(nc3ccc(OC(=O)N4CCN(C(=O)c5ccc(COC(=O)N[C@@H](CCC(=O)N6CCN(c7cccc(NC8=NCCCN8)c7)CC6)C(=O)O)cc5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.Cl
InChIKey: DXZRTHPAGCKCPT-MKWNYIIPSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to human alphaVbeta3 integrin expressed in PC3 cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 1053.14
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC(=O)N4CCN(C(=O)c5ccc(COC(=O)N[C@@H](CCC(=O)N6CCN(c7cccc(NC8=NCCCN8)c7)CC6)C(=O)O)cc5)CC4)ccc3nc2-1
InChIKey: SXPOKSLVUGPVBG-HRROPSLYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to human alphaVbeta3 integrin expressed in PC3 cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1025.09
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC(=O)N3CCN(C(=O)c4ccc(COC(=O)N[C@@H](CCC(=O)N5CCN(c6cccc(NC7=NCCCN7)c6)CC5)C(=O)O)cc4)CC3)cc1c2/C=N/OC(C)(C)C
InChIKey: MJIZYHGNHUTXIR-WBRXUAKLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to human alphaVbeta3 integrin expressed in PC3 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1124.22
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(OC(=O)N4CCN(C(=O)c5ccc(COC(=O)N[C@@H](CCC(=O)N6CCN(c7cccc(NC8=NCCCN8)c7)CC6)C(=O)O)cc5)CC4)ccc3nc2-1
InChIKey: LTHXCHXVFSNDKJ-POOBUDHQSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to human alphaVbeta3 integrin expressed in PC3 cells
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 1082.18
Compound (SMILES): O=C(N[C@@H](CCC(=O)N1CCN(c2cccc(NC3=NCCCN3)c2)CC1)C(=O)O)OCc1ccc(C(=O)O)cc1
InChIKey: MRXQBHPWVQTUKZ-QHCPKHFHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to human alphaVbeta3 integrin expressed in PC3 cells
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 566.62, ALogP 1.95, HBA 9, HBD 5, PSA 172.9, QED 0.29
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCSc4ccc[se]4)C[C@@H]3C(=O)O)c2c1
InChIKey: PVQZLFGKXHAYPL-FHZYATBESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase by supercoiling assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 533.55
Compound (SMILES): Nc1nc2c(-c3ccco3)nccc2[nH]1
InChIKey: MJNLEGDDXDONRO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-32P] ATP after 30 mins by scintillation counting
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 200.2, ALogP 1.8, HBA 4, HBD 2, PSA 80.73, QED 0.63
Compound (SMILES): Nc1nc2c(-c3cccs3)nccc2[nH]1
InChIKey: MYOCPUSBKSPROQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-32P] ATP after 30 mins by scintillation counting
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 216.27, ALogP 2.27, HBA 4, HBD 2, PSA 67.59, QED 0.66
Compound (SMILES): Nc1nc2c(-c3ccsc3)nccc2[nH]1
InChIKey: VHNMVIBGZONBAO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma-32P] ATP after 30 mins by scintillation counting
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 216.27, ALogP 2.27, HBA 4, HBD 2, PSA 67.59, QED 0.66
Compound (SMILES): CC(=O)O[C@@H]([C@H]1C[C@@H](C)C2=C(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: ZCSVUFHAYKXCBP-VHJINFGPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction in amyloid beta 42 production by ELISA
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 662.86, ALogP 3.6, HBA 10, HBD 5, PSA 155.14, QED 0.22
Compound (SMILES): CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CNCCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: RPCBFFKQNDCPLJ-DGYQRUNBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated notch processing in human SUP-T1 cells after 1 hr by luminescent assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 617.87, ALogP 4.83, HBA 8, HBD 3, PSA 106.48, QED 0.38
Compound (SMILES): CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6COC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: OFYAAQBYMVYTQQ-AFWPQRMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase-mediated notch processing in human SUP-T1 cells after 1 hr by luminescent assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 673.93, ALogP 4.94, HBA 9, HBD 2, PSA 106.92, QED 0.38
Compound (SMILES): CC(=O)O[C@@H]([C@H]1C[C@@H](C)C2=C(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: ZCSVUFHAYKXCBP-VHJINFGPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction in amyloid beta 42 production by ELISA
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 662.86, ALogP 3.6, HBA 10, HBD 5, PSA 155.14, QED 0.22
Compound (SMILES): CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CNCCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: RPCBFFKQNDCPLJ-DGYQRUNBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase-mediated notch processing in human SUP-T1 cells after 1 hr by luminescent assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 617.87, ALogP 4.83, HBA 8, HBD 3, PSA 106.48, QED 0.38
Compound (SMILES): CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6COC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: OFYAAQBYMVYTQQ-AFWPQRMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase-mediated notch processing in human SUP-T1 cells after 1 hr by luminescent assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 673.93, ALogP 4.94, HBA 9, HBD 2, PSA 106.92, QED 0.38
Compound (SMILES): CC(=O)O[C@@H]([C@H]1C[C@@H](C)C2=C(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: ZCSVUFHAYKXCBP-VHJINFGPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction in amyloid beta 42 production by ELISA
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 662.86, ALogP 3.6, HBA 10, HBD 5, PSA 155.14, QED 0.22
Compound (SMILES): CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CNCCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: RPCBFFKQNDCPLJ-DGYQRUNBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated notch processing in human SUP-T1 cells after 1 hr by luminescent assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 617.87, ALogP 4.83, HBA 8, HBD 3, PSA 106.48, QED 0.38
Compound (SMILES): CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6COC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: OFYAAQBYMVYTQQ-AFWPQRMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated notch processing in human SUP-T1 cells after 1 hr by luminescent assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 673.93, ALogP 4.94, HBA 9, HBD 2, PSA 106.92, QED 0.38
Compound (SMILES): CC(=O)O[C@@H]([C@H]1C[C@@H](C)C2=C(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: ZCSVUFHAYKXCBP-VHJINFGPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) assessed as reduction in amyloid beta 42 production by ELISA
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 662.86, ALogP 3.6, HBA 10, HBD 5, PSA 155.14, QED 0.22
Compound (SMILES): CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CNCCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: RPCBFFKQNDCPLJ-DGYQRUNBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch processing in human SUP-T1 cells after 1 hr by luminescent assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 617.87, ALogP 4.83, HBA 8, HBD 3, PSA 106.48, QED 0.38
Compound (SMILES): CC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6COC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: OFYAAQBYMVYTQQ-AFWPQRMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated notch processing in human SUP-T1 cells after 1 hr by luminescent assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 673.93, ALogP 4.94, HBA 9, HBD 2, PSA 106.92, QED 0.38
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2)c1
InChIKey: AOQWRXDLJQSDOY-QHCPKHFHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins by HTRF assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 420.48, ALogP 6.05, HBA 3, HBD 1, PSA 55.76, QED 0.46
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2C2=CCCC2(C)C)c1
InChIKey: CHEANNSDVJOIBS-MHZLTWQESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins in presence of 100% human serum by HTRF assay
Measurement: EC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 514.64, ALogP 8.25, HBA 3, HBD 1, PSA 55.76, QED 0.3
Compound (SMILES): C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)CC1
InChIKey: WZTJFZPMDNYCQU-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O95932
Assay: Inhibition of human TGM6
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 443.53, ALogP 2.89, HBA 5, HBD 2, PSA 104.81, QED 0.64
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)N3CCN(c4nccnc4-c4ccc(OC)cc4)CC3)c2)cc1
InChIKey: IQVDMFYVPSHFEP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 1134 nM (pChEMBL 5.949999809265137)
Descriptors: MW 516.62, ALogP 4.34, HBA 7, HBD 0, PSA 84.86, QED 0.36
Compound (SMILES): CNC(=O)c1nc(-c2cccc(-c3nnn[nH]3)c2)cnc1N
InChIKey: PLUDSXLHMVRUKP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 4204 nM (pChEMBL 5.380000114440918)
Descriptors: MW 296.29, ALogP 0.27, HBA 7, HBD 3, PSA 135.36, QED 0.63
Compound (SMILES): COc1ccc(-c2nccnc2N2CCN(S(=O)(=O)c3cccc(-c4cnc(N)nc4)c3)CC2)cc1
InChIKey: VGUHRTKUZHTCRX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 503.59, ALogP 2.7, HBA 9, HBD 1, PSA 127.43, QED 0.42
Compound (SMILES): CC(C)c1ccc(-c2nccnc2N2CCN(S(=O)(=O)c3cccc(-c4cnc(N)nc4)c3)CC2)cc1
InChIKey: IVXKQJAJTVBVLV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 816 nM (pChEMBL 6.090000152587891)
Descriptors: MW 515.64, ALogP 3.82, HBA 8, HBD 1, PSA 118.2, QED 0.41
Compound (SMILES): CC(C)c1ccc(-c2ncccc2N2CCN(S(=O)(=O)c3cccc(-c4cnc(N)nc4)c3)CC2)cc1
InChIKey: PHEOLIUHEOTOIE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 514.66, ALogP 4.42, HBA 7, HBD 1, PSA 105.31, QED 0.41
Compound (SMILES): CNC(=O)c1nc(-c2cccc(C(F)(F)F)c2)cnc1N
InChIKey: YYEBYKCTUDXNMM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 8359 nM (pChEMBL 5.079999923706055)
Descriptors: MW 296.25, ALogP 2.1, HBA 4, HBD 2, PSA 80.9, QED 0.89
Compound (SMILES): CNC(=O)c1nc(-c2cccc(S(=O)(=O)Nc3ccccc3)c2)cnc1N
InChIKey: YFPXBQYEWIXRLJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 1095 nM (pChEMBL 5.960000038146973)
Descriptors: MW 383.43, ALogP 1.89, HBA 6, HBD 3, PSA 127.07, QED 0.62
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cnc1N
InChIKey: HTYABFBMEWNERT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 417.88, ALogP 2.54, HBA 6, HBD 3, PSA 127.07, QED 0.58
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)NC)c2)cnc1N
InChIKey: KIHHGWSXCNXSLK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 1073 nM (pChEMBL 5.96999979019165)
Descriptors: MW 355.81, ALogP 0.65, HBA 6, HBD 3, PSA 127.07, QED 0.74
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(N)(=O)=O)c2)cnc1N
InChIKey: YETISTKVYMZRKN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 341.78, ALogP 0.39, HBA 6, HBD 3, PSA 141.06, QED 0.74
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)NCC(F)(F)F)c2)cnc1N
InChIKey: CAASLLPCCZHNAB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 1418 nM (pChEMBL 5.849999904632568)
Descriptors: MW 423.8, ALogP 1.58, HBA 6, HBD 3, PSA 127.07, QED 0.67
Compound (SMILES): CNC(=O)c1nc(-c2ccc(OC)c(S(=O)(=O)Nc3ccccc3)c2)cnc1N
InChIKey: FBXSSTFHXMDNAW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 1202 nM (pChEMBL 5.920000076293945)
Descriptors: MW 413.46, ALogP 1.89, HBA 7, HBD 3, PSA 136.3, QED 0.56
Compound (SMILES): CNC(=O)c1nc(-c2ccc(F)c(S(=O)(=O)Nc3ccccc3)c2)cnc1N
InChIKey: NXTWMQNCGDEHNF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 1582 nM (pChEMBL 5.800000190734863)
Descriptors: MW 401.42, ALogP 2.03, HBA 6, HBD 3, PSA 127.07, QED 0.6
Compound (SMILES): CNC(=O)c1nc(-c2cnc(N)c(S(=O)(=O)Nc3ccccc3)c2)cnc1N
InChIKey: SJDBWPYLVNUYFJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 399.44, ALogP 0.86, HBA 8, HBD 4, PSA 165.98, QED 0.49
Compound (SMILES): CNC(=O)c1nc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)cnc1N
InChIKey: QXWFZVFZPWJEKQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 3389 nM (pChEMBL 5.46999979019165)
Descriptors: MW 383.43, ALogP 1.89, HBA 6, HBD 3, PSA 127.07, QED 0.62
Compound (SMILES): CNC(=O)c1nc(-c2cccc(NS(=O)(=O)c3cccc(Cl)c3)c2)cnc1N
InChIKey: RPTNIXINXWPCJL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 2964 nM (pChEMBL 5.53000020980835)
Descriptors: MW 417.88, ALogP 2.54, HBA 6, HBD 3, PSA 127.07, QED 0.58
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(NS(=O)(=O)c3cccc(Cl)c3)c2)cnc1N
InChIKey: VDOAMMJTSVNAQH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 452.32, ALogP 3.19, HBA 6, HBD 3, PSA 127.07, QED 0.55
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cnc1N
InChIKey: FIWUANPUEQNRJI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 568 nM (pChEMBL 6.25)
Descriptors: MW 431.91, ALogP 2.85, HBA 6, HBD 3, PSA 127.07, QED 0.57
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(F)c3)c2)cnc1N
InChIKey: FVEKEQIPCZDRBX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 435.87, ALogP 2.68, HBA 6, HBD 3, PSA 127.07, QED 0.57
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(OC)c3)c2)cnc1N
InChIKey: WFDFSRCBAVJPOB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 447.9, ALogP 2.55, HBA 7, HBD 3, PSA 136.3, QED 0.53
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2)cnc1N
InChIKey: PZDOIZMKZOTHRF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 1355 nM (pChEMBL 5.869999885559082)
Descriptors: MW 485.88, ALogP 3.56, HBA 6, HBD 3, PSA 127.07, QED 0.51
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(Cl)c3)c2)cnc1N
InChIKey: SLPGVUGNEKBWEN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 452.32, ALogP 3.19, HBA 6, HBD 3, PSA 127.07, QED 0.55
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3Cl)c2)cnc1N
InChIKey: OZYUKAKKGKFWMK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 452.32, ALogP 3.19, HBA 6, HBD 3, PSA 127.07, QED 0.55
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)cnc1N
InChIKey: KSFQJLSQGFAJRQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 452.32, ALogP 3.19, HBA 6, HBD 3, PSA 127.07, QED 0.55
Compound (SMILES): CNC(=O)c1nc(-c2cccc(S(=O)(=O)Nc3cccc(Cl)c3)c2)cnc1N
InChIKey: KLNKWQSHMVRXAL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 1253 nM (pChEMBL 5.900000095367432)
Descriptors: MW 417.88, ALogP 2.54, HBA 6, HBD 3, PSA 127.07, QED 0.58
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3ccc(F)cc3Cl)c2)cnc1N
InChIKey: CSPAVQIOKSVCRJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 470.31, ALogP 3.33, HBA 6, HBD 3, PSA 127.07, QED 0.53
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(F)c3Cl)c2)cnc1N
InChIKey: WLWNPIXCZPZWEA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 1186 nM (pChEMBL 5.929999828338623)
Descriptors: MW 470.31, ALogP 3.33, HBA 6, HBD 3, PSA 127.07, QED 0.53
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3ccc(Cl)cc3Cl)c2)cnc1N
InChIKey: MJFDAANNYACNHI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 1032 nM (pChEMBL 5.989999771118164)
Descriptors: MW 486.77, ALogP 3.85, HBA 6, HBD 3, PSA 127.07, QED 0.5
Compound (SMILES): O=C(NC1CCCC1)N[C@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIKey: BLGKGVMDNWKDHK-RUZDIDTESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated [3H]cholesteryl ester transfer from HDL to biotinylated LDL by scintillation proximity assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 505.94, ALogP 6.62, HBA 2, HBD 2, PSA 54.02, QED 0.37
Compound (SMILES): O=C(NC1CCCC1)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIKey: DLEGYAJVPJEXJD-SANMLTNESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethylcoumarin as substrate
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 553.96, ALogP 6.84, HBA 3, HBD 2, PSA 63.25, QED 0.29
Compound (SMILES): C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc(OC)cc3)cc2)CC1
InChIKey: NAKBZGQGRIHKEQ-UHFFFAOYSA-N
Target: Coagulation factor XIII A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00488
Assay: Inhibition of human factor-13A
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 471.58, ALogP 2.12, HBA 5, HBD 2, PSA 104.81, QED 0.55
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@]1(C)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: IDOZZJFHEYUHMV-FCNBXJQRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 in 3T3L1 cells assessed as conversion of [1,2-(N)3H]-cortisone to cortisol after 1 hr by liquid scintillation counter
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 467.03, ALogP 3.25, HBA 4, HBD 2, PSA 86.71, QED 0.71
Compound (SMILES): C[C@]1(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)CCCN1S(=O)(=O)c1cccc2cccnc12
InChIKey: FMAKUZMSDBENNW-OPDSBUNKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 in 3T3L1 cells assessed as conversion of [1,2-(N)3H]-cortisone to cortisol after 1 hr by liquid scintillation counter
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 469.61, ALogP 2.83, HBA 5, HBD 2, PSA 99.6, QED 0.72
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(Cl)c3Cl)c2)cnc1N
InChIKey: BCBTUQAQAPMKAU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 486.77, ALogP 3.85, HBA 6, HBD 3, PSA 127.07, QED 0.5
Compound (SMILES): CNC(=O)c1nc(-c2cccc(S(=O)(=O)Nc3cccc(F)c3F)c2)cnc1N
InChIKey: FIMDHTYPJGAISK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 2452 nM (pChEMBL 5.610000133514404)
Descriptors: MW 419.41, ALogP 2.16, HBA 6, HBD 3, PSA 127.07, QED 0.58
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(F)c3F)c2)cnc1N
InChIKey: GEYLKEHPEKRUTC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 453.86, ALogP 2.82, HBA 6, HBD 3, PSA 127.07, QED 0.54
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(F)c3C)c2)cnc1N
InChIKey: LFOKRWIYRIYGNF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 449.9, ALogP 2.99, HBA 6, HBD 3, PSA 127.07, QED 0.55
Compound (SMILES): Nc1cnc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(F)c3F)c2)cn1
InChIKey: CKBWCIDORZJJTG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 4389 nM (pChEMBL 5.360000133514404)
Descriptors: MW 396.81, ALogP 3.46, HBA 5, HBD 2, PSA 97.97, QED 0.7
Compound (SMILES): Nc1ncc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(F)c3F)c2)cn1
InChIKey: AFVKBPLUPVLQSJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 1316 nM (pChEMBL 5.880000114440918)
Descriptors: MW 396.81, ALogP 3.46, HBA 5, HBD 2, PSA 97.97, QED 0.7
Compound (SMILES): COc1nc(N)ncc1-c1ccc(Cl)c(S(=O)(=O)Nc2cccc(F)c2F)c1
InChIKey: OPIOWYFBJZWXNE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 426.83, ALogP 3.47, HBA 6, HBD 2, PSA 107.2, QED 0.65
Compound (SMILES): Nc1ncc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(F)c3F)c2)c(OCC(F)(F)F)n1
InChIKey: CHMOOBNEQKUVCY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta expressed in sf9 cells coexpressing p85alpha assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 494.83, ALogP 4.4, HBA 6, HBD 2, PSA 107.2, QED 0.49
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4cccc(N)c4)cc23)cc1OC
InChIKey: JPTMGCYMHIJHRQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT D816V mutant (unknown origin)
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 345.4, ALogP 4.5, HBA 4, HBD 2, PSA 73.16, QED 0.53
Compound (SMILES): Nc1cccc(-c2cnc3[nH]cc(-c4cccnc4)c3c2)c1
InChIKey: YWOJRGRRNWQSOH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using DYRKtide as substrate by ATP regenerative NADH consuming assay
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 286.34, ALogP 3.87, HBA 3, HBD 2, PSA 67.59, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](n2cnc3cnc4[nH]ccc4c32)C1
InChIKey: GAVWHEZXKOVIQY-VXGBXAGGSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL2-induced STAT3 phosphorylation
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 341.42, ALogP 3.53, HBA 5, HBD 2, PSA 84.83, QED 0.75
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1cnc2cnc3[nH]ccc3c21
InChIKey: SZWULWDUCCLMJA-RISCZKNCSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 322.37, ALogP 2.24, HBA 5, HBD 1, PSA 90.6, QED 0.78
Compound (SMILES): C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UMWNXPTXDOVDFE-QAPCUYQASA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 335.46, ALogP 3.3, HBA 4, HBD 1, PSA 48.05, QED 0.79
Compound (SMILES): C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1n1cnc2cnc3[nH]ccc3c21
InChIKey: ZPKCXUJQHWHDAJ-BEFAXECRSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 345.45, ALogP 4, HBA 4, HBD 1, PSA 49.74, QED 0.61
Compound (SMILES): N#CCC(=O)N1CCC[C@@H](n2cnc3cnc4[nH]ccc4c32)C1
InChIKey: XTKGOBBIBUQFHY-LLVKDONJSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 308.35, ALogP 1.99, HBA 5, HBD 1, PSA 90.6, QED 0.78
Compound (SMILES): c1ccc(CN2CCC[C@@H](n3cnc4cnc5[nH]ccc5c43)C2)cc1
InChIKey: JKBCOYYDLUKZLA-MRXNPFEDSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 331.42, ALogP 3.75, HBA 4, HBD 1, PSA 49.74, QED 0.62
Compound (SMILES): c1ccc(CN2CCC[C@H](n3cnc4cnc5[nH]ccc5c43)C2)cc1
InChIKey: JKBCOYYDLUKZLA-INIZCTEOSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 331.42, ALogP 3.75, HBA 4, HBD 1, PSA 49.74, QED 0.62
Compound (SMILES): c1ccc(CN2CC[C@@H](n3cnc4cnc5[nH]ccc5c43)C2)cc1
InChIKey: KOPPQNKTLPWVND-OAHLLOKOSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 317.4, ALogP 3.36, HBA 4, HBD 1, PSA 49.74, QED 0.63
Compound (SMILES): c1ccc(CN2CC(n3cnc4cnc5[nH]ccc5c43)C2)cc1
InChIKey: OSXKJHSWDVWWKB-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 303.37, ALogP 2.97, HBA 4, HBD 1, PSA 49.74, QED 0.63
Compound (SMILES): c1ccc(CN2CCC(n3cnc4cnc5[nH]ccc5c43)CC2)cc1
InChIKey: WKWXJWGOAKGEEM-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 331.42, ALogP 3.75, HBA 4, HBD 1, PSA 49.74, QED 0.62
Compound (SMILES): c1cc2c(ncc3ncn(C4CCNCC4)c32)[nH]1
InChIKey: VTICMARMQUNXBS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 241.3, ALogP 1.84, HBA 4, HBD 2, PSA 58.53, QED 0.68
Compound (SMILES): COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1
InChIKey: BDUHCSBCVGXTJM-IZLXSDGUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of PMDM6-F peptide binding to MDM2 binding domain (1 to 118 residues) (unknown origin) by fluorescence polarization binding assay
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 581.5, ALogP 5.89, HBA 5, HBD 1, PSA 83.47, QED 0.39
Compound (SMILES): CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NC1C2CC3CC1CC(O)(C3)C2.O.O=C(O)/C=C/C(=O)O
InChIKey: ZYLQXNXWMWAYGD-ZVEMBJARSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 561.17, ALogP 2.93, HBA 6, HBD 4, PSA 119.13, QED 0.37
Compound (SMILES): O=C(C[C@@H]1C/C=C/CCC(=O)N[C@H](c2ccc(Cl)cc2)COC1=O)NCc1ccc(Cl)cc1
InChIKey: QTLBMNJSLGONIJ-ZMMOYELXSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smo in mouse Ptch-deficient MEF cells assessed as inhibition of Shh-induced Gli-responsive betagalactosidase activity after 30 hrs by BetaGLo assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 489.4, ALogP 4.76, HBA 4, HBD 2, PSA 84.5, QED 0.47
Compound (SMILES): COC(=O)c1c(Cc2ccc(C(=O)NCCO)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: STNCBMGTCZRJPA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Binding affinity to T7-phage-tagged CDK7 by PCR analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 490.94, ALogP 3.74, HBA 6, HBD 2, PSA 97.63, QED 0.38
Compound (SMILES): c1ccc([C@@H]([C@H](c2ccccc2)N2CCCCC2)N2CCCCC2)cc1
InChIKey: MTYFDEYZRYWPAI-ZEQRLZLVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 expressed in Escherichia coli
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.53, ALogP 5.44, HBA 2, HBD 0, PSA 6.48, QED 0.71
Compound (SMILES): c1ccc([C@H]([C@@H](c2ccccc2)N2CCCCC2)N2CCCCC2)cc1
InChIKey: MTYFDEYZRYWPAI-DNQXCXABSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 expressed in Escherichia coli
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.53, ALogP 5.44, HBA 2, HBD 0, PSA 6.48, QED 0.71
Compound (SMILES): c1ccc([C@@H]([C@H](c2ccccc2)N2CCCC2)N2CCCC2)cc1
InChIKey: XAMJZICIEQIVJK-VXKWHMMOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 expressed in Escherichia coli
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.48, ALogP 4.66, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): c1ccc([C@H]([C@@H](c2ccccc2)N2CCCC2)N2CCCC2)cc1
InChIKey: XAMJZICIEQIVJK-FGZHOGPDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 expressed in Escherichia coli
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.48, ALogP 4.66, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CN1c2ccc(O)cc2CN2CCCc3ccccc3C21
InChIKey: YVJVJQLKKKWOCZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine as substrate after 2 mins
Measurement: IC50 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 280.37, ALogP 3.29, HBA 3, HBD 1, PSA 26.71, QED 0.8
Compound (SMILES): CCN(C)C(=O)Oc1ccc2c(c1)CN1CCc3ccccc3C1N2C
InChIKey: CUSAPAFCNUXGJO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Time dependent inhibition of equine serum BChE assessed as stability constants of inhibitor-enzyme complex using acetylthiocholine as substrate after 60 mins
Measurement: Ki = 274.6 nM (pChEMBL 6.559999942779541)
Descriptors: MW 351.45, ALogP 3.64, HBA 4, HBD 0, PSA 36.02, QED 0.83
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)CN1CCc3ccccc3C1N2C
InChIKey: NRSCUZWEMZYPRV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 2.5 mins by DTNB reagent based UV-spectrophotometric method
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 407.56, ALogP 5.25, HBA 4, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): CN1c2ccc(O)cc2CN2CCCC21
InChIKey: KOQOKGCIWMIQTJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine as substrate after 2 mins
Measurement: IC50 = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 204.27, ALogP 1.76, HBA 3, HBD 1, PSA 26.71, QED 0.7
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)CN1CCCC1N2C
InChIKey: CMQGYBSTIHAZAK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine as substrate after 2 mins
Measurement: IC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 345.49, ALogP 4.12, HBA 4, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): COc1cccc(NC(=O)Oc2ccc3c(c2)CN2CCCC2N3C)c1
InChIKey: NVDKATMGTBTTNE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine as substrate after 2 mins
Measurement: IC50 = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 353.42, ALogP 3.68, HBA 5, HBD 1, PSA 54.04, QED 0.91
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)CN1CCCC1N2C
InChIKey: IZGIQIYGKIYHFH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine as substrate after 2 mins
Measurement: IC50 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 337.42, ALogP 3.98, HBA 4, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): NC(=O)c1ccccc1Nc1cccc(OCCc2ccccc2)c1
InChIKey: VVRUXFPJOVUDCV-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.4, ALogP 4.15, HBA 3, HBD 2, PSA 64.35, QED 0.68
Compound (SMILES): CCCN(CCN1CCN(c2ccc3[nH]ccc3c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: YQJXEYCSOAXZLM-FQEVSTJZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiroperidol from rat cloned dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 2.19 nM (pChEMBL 8.65999984741211)
Descriptors: MW 438.65, ALogP 3.6, HBA 6, HBD 2, PSA 64.42, QED 0.59
Compound (SMILES): Cc1ccc(O)cc1-n1c(=O)c2c(c3c(N)ncnc31)CCCC2
InChIKey: ZQQZSFIPDUAFMC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant Abl1 catalytic domain in presence of 1 uM radiolabeled ATP
Measurement: IC50 = 864 nM (pChEMBL 6.059999942779541)
Descriptors: MW 322.37, ALogP 2.26, HBA 6, HBD 2, PSA 94.03, QED 0.72
Compound (SMILES): CC(C)(C)C(=O)NCc1ccc(Br)c(C(=O)Nc2ncc[nH]2)c1
InChIKey: HEFWIGRGDVKSTG-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in rhIL-1beta-stimulated human A549 cells assessed as PGE2 level treated for 18 hrs after 30 mins pre-incubation with rhIL-1beta by EIA method
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 379.26, ALogP 3.09, HBA 3, HBD 3, PSA 86.88, QED 0.76
Compound (SMILES): CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2ncc[nH]2)c1
InChIKey: MBAHGUNQNAJTLD-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: A0SYQ0
Assay: Inhibition of mPGES1 in LPS-induced dog whole blood assessed as suppression of PGE2 response pre-incubated for 30 mins followed by LPS addition and measured after 5 hrs by LC-MS/MS analysis
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 334.81, ALogP 2.98, HBA 3, HBD 3, PSA 86.88, QED 0.8
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C1CCc2nc(N)sc2C1
InChIKey: CPWJJWMVFFZCGJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat cloned dopamine D2L receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 1073 nM (pChEMBL 5.96999979019165)
Descriptors: MW 466.66, ALogP 3.23, HBA 6, HBD 2, PSA 81.49, QED 0.56
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: CPWJJWMVFFZCGJ-IBGZPJMESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiroperidol from rat cloned dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 1.84 nM (pChEMBL 8.729999542236328)
Descriptors: MW 466.66, ALogP 3.23, HBA 6, HBD 2, PSA 81.49, QED 0.56
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2c[nH]c3ccccc23)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: SJIPQSFBLAVVRK-SFHVURJKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiroperidol from rat cloned dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 466.66, ALogP 3.23, HBA 6, HBD 2, PSA 81.49, QED 0.56
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: OXCQNGTWPIHFHI-FQEVSTJZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiroperidol from rat cloned dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 466.66, ALogP 3.23, HBA 6, HBD 2, PSA 81.49, QED 0.56
Compound (SMILES): CC(C)(O)C1CCN(Cc2ccc3nc(-c4c(F)ccc5[nH]ccc45)nc(N4CCOCC4)c3n2)CC1
InChIKey: ONEJEIKQLAZPNN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta-mediated AKT phosphorylation in B cells in presence of human serum
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 504.61, ALogP 4.13, HBA 7, HBD 2, PSA 90.4, QED 0.42
Compound (SMILES): COc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: CPDXPKUSKNZCQM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 365.38, ALogP 5.05, HBA 3, HBD 1, PSA 38.33, QED 0.71