lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1nn2ccc(-c3cc(C)c4c(c3)CN([C@@H](C)C3CC3)C4=O)nc2c1-c1cnn(C)c1
InChIKey: MMBUORMVFSLTCE-HNNXBMFYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant N-terminal GST-tagged full-length human PI3K p110delta/p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.55, ALogP 3.82, HBA 7, HBD 1, PSA 97.42, QED 0.48
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)C[C@H]1C(=O)NCCC(=O)O
InChIKey: IVVOOUBTAXUXMJ-NSHDSACASA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Agonist activity at alphaVbeta6 in human HT-29 cells assessed as increase in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 319.32, ALogP 0.72, HBA 4, HBD 3, PSA 115.81, QED 0.69
Compound (SMILES): COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(N)(=O)=O)c2)n1
InChIKey: MGCPJSMHKDVTGW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of His-tagged human CDK2/cyclin E1 expressed in insect cells using biotin Ttds-YISPLKSPYKISEG as substrate preincubated for 15 mins followed by ATP and substrate addition and measured after 25 mins by TR-FRET assay
Measurement: IC50 = 1078 nM (pChEMBL 5.96999979019165)
Descriptors: MW 389.41, ALogP 2.22, HBA 7, HBD 2, PSA 120.09, QED 0.66
Compound (SMILES): CC(C)c1cc(-c2cnn3ccc(-c4cc5c(c(C(F)(F)F)c4)C(=O)N([C@@H](C)C4CC4)C5)nc23)ccc1C(=O)O
InChIKey: VHCSLWRCKYDLOT-INIZCTEOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant N-terminal GST-tagged full-length human PI3K p110delta/p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 548.57, ALogP 6.66, HBA 5, HBD 1, PSA 87.8, QED 0.29
Compound (SMILES): CC(C)C(=O)N1CC[C@](CO)(Nc2cc(-c3cnc(N)nc3)nc(N3CCOCC3)n2)C1
InChIKey: RWOHIVZSQHNUEH-NRFANRHFSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3K p110beta/p85alpha using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 15 mins followed by addition of ATP and measured after 30 mins by fluorescence polarisation assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 442.52, ALogP 0.38, HBA 10, HBD 3, PSA 142.62, QED 0.57
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)C[C@H]1C(=O)NCCC(=O)O
InChIKey: IVVOOUBTAXUXMJ-NSHDSACASA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Antagonist activity at alphaVbeta6 in human HT-29 cells assessed as reduction in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 319.32, ALogP 0.72, HBA 4, HBD 3, PSA 115.81, QED 0.69
Compound (SMILES): N#Cc1c(-c2ccccc2)nc2c(/N=N/c3ccc(S(N)(=O)=O)cc3)c(N)nn2c1N
InChIKey: CCJFFHRRJCAICV-OCEACIFDSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H1 as substrate in presence of [gamma33P]ATP
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 433.46, ALogP 2.5, HBA 10, HBD 3, PSA 190.9, QED 0.41
Compound (SMILES): CC(C)C(=O)N1CC[C@](CO)(Nc2cc(-c3cnc(N)nc3)nc(N3CCOCC3)n2)C1
InChIKey: RWOHIVZSQHNUEH-NRFANRHFSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human PI3K p110delta/p85alpha using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 15 mins followed by addition of ATP and measured after 30 mins by fluorescence polarisation assay
Measurement: Ki < 0.28 nM (pChEMBL 9.553000450134277)
Descriptors: MW 442.52, ALogP 0.38, HBA 10, HBD 3, PSA 142.62, QED 0.57
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)C[C@H]1C(=O)NCCC(=O)O
InChIKey: IVVOOUBTAXUXMJ-NSHDSACASA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Agonist activity at alpha5beta1 in human K562 cells assessed as increase in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 319.32, ALogP 0.72, HBA 4, HBD 3, PSA 115.81, QED 0.69
Compound (SMILES): N#Cc1c(-c2ccccc2)nc2c(/N=N/c3ccc(S(N)(=O)=O)cc3)c(N)nn2c1N
InChIKey: CCJFFHRRJCAICV-OCEACIFDSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human full-length N-terminal GST/His6-tagged CDK9 (1 to 372 residues)/His6-tagged Cyclin-T1 (1 to 726 residues) expressed in sf9 cells using (YSPTSPS)2KK peptide as substrate in presence of [gamma33P]ATP
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 433.46, ALogP 2.5, HBA 10, HBD 3, PSA 190.9, QED 0.41
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)C[C@H]1C(=O)NCCC(=O)O
InChIKey: IVVOOUBTAXUXMJ-NSHDSACASA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at alpha5beta1 in human K562 cells assessed as reduction in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 319.32, ALogP 0.72, HBA 4, HBD 3, PSA 115.81, QED 0.69
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)C[C@H]1C(=O)NCCC(=O)O
InChIKey: IVVOOUBTAXUXMJ-NSHDSACASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Agonist activity at alpha4beta1 in human Jurkat E6.1 cells assessed as increase in cell adhesion to VCAM1 pre-incubated for 30 mins before VCAM1 and further incubated for 30 mins by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 319.32, ALogP 0.72, HBA 4, HBD 3, PSA 115.81, QED 0.69
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)C[C@H]1C(=O)NCCC(=O)O
InChIKey: IVVOOUBTAXUXMJ-NSHDSACASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Agonist activity at alpha2bbeta3 in human HEL cells assessed as increase in cell adhesion to fibrinogen pre-incubated for 30 mins before fibrinogen and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 319.32, ALogP 0.72, HBA 4, HBD 3, PSA 115.81, QED 0.69
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)C[C@H]1C(=O)NCCC(=O)O
InChIKey: IVVOOUBTAXUXMJ-NSHDSACASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at alpha2bbeta3 in human HEL cells assessed as reduction in cell adhesion to fibrinogen pre-incubated for 30 mins before fibrinogen and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 319.32, ALogP 0.72, HBA 4, HBD 3, PSA 115.81, QED 0.69
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)C[C@H]1C(=O)NCCC(=O)O
InChIKey: IVVOOUBTAXUXMJ-NSHDSACASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonist activity at alpha4beta1 in human Jurkat E6.1 cells assessed as reduction in cell adhesion to VCAM1 pre-incubated for 30 mins before VCAM1 and further incubated for 30 mins by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 319.32, ALogP 0.72, HBA 4, HBD 3, PSA 115.81, QED 0.69
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)C[C@H]1C(=O)NCCC(=O)O
InChIKey: IVVOOUBTAXUXMJ-NSHDSACASA-N
Target: Integrin alpha-L/beta-2 (LFA-1) (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Agonist activity at alphaLbeta2 in human Jurkat E6.1 cells assessed as increase in cell adhesion to ICAM1 pre-incubated for 30 mins before ICAM1 and further incubated for 30 mins by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 319.32, ALogP 0.72, HBA 4, HBD 3, PSA 115.81, QED 0.69
Compound (SMILES): Cc1ccccc1NC(=O)N1C(=O)C[C@H]1C(=O)NCCC(=O)O
InChIKey: IVVOOUBTAXUXMJ-NSHDSACASA-N
Target: Integrin alpha-L/beta-2 (LFA-1) (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at alphaLbeta2 in human Jurkat E6.1 cells assessed as reduction in cell adhesion to ICAM1 pre-incubated for 30 mins before ICAM1 and further incubated for 30 mins by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 319.32, ALogP 0.72, HBA 4, HBD 3, PSA 115.81, QED 0.69
Compound (SMILES): Cc1nsc(N2CCC(Nc3nc4c(-c5ccc(F)c(F)c5F)cccn4n3)C(F)(F)C2)n1
InChIKey: PPNDAGQUPNDRML-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP assessed as reduction in amyloid beta42 level incubated for 22 hrs
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 481.45, ALogP 4.3, HBA 8, HBD 1, PSA 71.24, QED 0.35
Compound (SMILES): COc1nc(-c2csc(Nc3cc(C(F)(F)F)nn3C(C)(C)C)n2)ccc1-n1cnc(C)c1
InChIKey: BHNJXMMVLSELQG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 477.52, ALogP 5.42, HBA 9, HBD 1, PSA 82.68, QED 0.41
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc2c1C[C@@H]1COCCN21
InChIKey: NFISZJMWQXGLIR-VXGBXAGGSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human A2058 cells assessed as reduction in S6 ribosomal protein phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 418.45, ALogP 2.04, HBA 8, HBD 1, PSA 89.63, QED 0.81
Compound (SMILES): Cn1c(=O)oc2cc(Nc3cc4c(cn3)ncn4CC3CC3)ccc21
InChIKey: HABHWSCJBONLHD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]-Ro15-1788 from human GABAA alpha5beta3gamma2 by scintillation proximity assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 335.37, ALogP 3.03, HBA 7, HBD 1, PSA 77.88, QED 0.62
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3C3CCN(C)CC3)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: GOLDILDLNVCUNN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 504.66, ALogP 4.79, HBA 10, HBD 1, PSA 85.92, QED 0.4
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCC[C@H]3Oc2cc(F)cc(Cl)c2)ncn1
InChIKey: GQLYTFBOIYIDOU-FLUSEDSTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 production
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 483.98, ALogP 4.41, HBA 8, HBD 1, PSA 80.99, QED 0.58
Compound (SMILES): COc1nc(-c2csc(Nc3cc(C(F)(F)F)nn3CC(F)(F)F)n2)ccc1-n1cnc(C)c1
InChIKey: LKFXKVYNZLEZMQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 503.43, ALogP 5.23, HBA 9, HBD 1, PSA 82.68, QED 0.36
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3C)CCC4)n2)ccc1-n1cnc(C)c1
InChIKey: MAWNVWBEHNFLCH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 407.5, ALogP 3.67, HBA 9, HBD 1, PSA 82.68, QED 0.54
Compound (SMILES): Cc1nnc(C23CC(Nc4nc5n(n4)CCCN5c4cccc(Cl)c4)(C2)C3)o1
InChIKey: JHGQOHJNTOPEOI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulatory activity of gamma secretase in human H4 cells overexpressing human APP695 K595N/M596L mutant assessed as decrease in amyloidbeta42 levels at 24 hrs by Alphalisa method
Measurement: IC50 = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 397.87, ALogP 3.45, HBA 8, HBD 1, PSA 84.9, QED 0.72
Compound (SMILES): Cc1cc(-c2ccccc2)nc2nc(C(=O)Nc3ccccc3C(N)=O)nn12
InChIKey: XJCLHNWHERQQAB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (PROTEIN COMPLEX), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03431
Assay: Inhibition of RdRP activity in Influenza A virus A/PR/8/34 (H1N1) infected in HEK293T cells co-transfected with NP/PA/PB1/PB2/pPolI-Flu-ffLuc/pRL-SV40 incubated for 24 hrs by minireplicon based dual luciferase assay
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 372.39, ALogP 2.45, HBA 6, HBD 2, PSA 115.27, QED 0.57
Compound (SMILES): COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(N)(=O)=O)c2)n1
InChIKey: MGCPJSMHKDVTGW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human CDK2/cyclin E expressed in sf9 cells preincubated for 15 mins followed by substrate addition and measured after 25 mins using biotin-Ttds-YISPLKSPYKISEG as substrate in presence of ATP by TR-FRET assay
Measurement: IC50 = 1078 nM (pChEMBL 5.96999979019165)
Descriptors: MW 389.41, ALogP 2.22, HBA 7, HBD 2, PSA 120.09, QED 0.66
Compound (SMILES): Cc1nsc(N2CCC(Nc3nc4c(-c5ccc(F)c(F)c5F)cccn4n3)C(F)(F)C2)n1
InChIKey: PPNDAGQUPNDRML-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP assessed as reduction in amyloid beta42 level incubated for 22 hrs
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 481.45, ALogP 4.3, HBA 8, HBD 1, PSA 71.24, QED 0.35
Compound (SMILES): COc1nc(-c2csc(Nc3cc(C(F)(F)F)nn3C(C)(C)C)n2)ccc1-n1cnc(C)c1
InChIKey: BHNJXMMVLSELQG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 477.52, ALogP 5.42, HBA 9, HBD 1, PSA 82.68, QED 0.41
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3C3CCN(C)CC3)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: GOLDILDLNVCUNN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 504.66, ALogP 4.79, HBA 10, HBD 1, PSA 85.92, QED 0.4
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCC[C@H]3Oc2cc(F)cc(Cl)c2)ncn1
InChIKey: GQLYTFBOIYIDOU-FLUSEDSTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 production
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 483.98, ALogP 4.41, HBA 8, HBD 1, PSA 80.99, QED 0.58
Compound (SMILES): COc1nc(-c2csc(Nc3cc(C(F)(F)F)nn3CC(F)(F)F)n2)ccc1-n1cnc(C)c1
InChIKey: LKFXKVYNZLEZMQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 503.43, ALogP 5.23, HBA 9, HBD 1, PSA 82.68, QED 0.36
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3C)CCC4)n2)ccc1-n1cnc(C)c1
InChIKey: MAWNVWBEHNFLCH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 407.5, ALogP 3.67, HBA 9, HBD 1, PSA 82.68, QED 0.54
Compound (SMILES): Cc1nnc(C23CC(Nc4nc5n(n4)CCCN5c4cccc(Cl)c4)(C2)C3)o1
InChIKey: JHGQOHJNTOPEOI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulatory activity of gamma secretase in human H4 cells overexpressing human APP695 K595N/M596L mutant assessed as decrease in amyloidbeta42 levels at 24 hrs by Alphalisa method
Measurement: IC50 = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 397.87, ALogP 3.45, HBA 8, HBD 1, PSA 84.9, QED 0.72
Compound (SMILES): Cc1nsc(N2CCC(Nc3nc4c(-c5ccc(F)c(F)c5F)cccn4n3)C(F)(F)C2)n1
InChIKey: PPNDAGQUPNDRML-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP assessed as reduction in amyloid beta42 level incubated for 22 hrs
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 481.45, ALogP 4.3, HBA 8, HBD 1, PSA 71.24, QED 0.35
Compound (SMILES): COc1nc(-c2csc(Nc3cc(C(F)(F)F)nn3C(C)(C)C)n2)ccc1-n1cnc(C)c1
InChIKey: BHNJXMMVLSELQG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 477.52, ALogP 5.42, HBA 9, HBD 1, PSA 82.68, QED 0.41
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3C3CCN(C)CC3)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: GOLDILDLNVCUNN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 504.66, ALogP 4.79, HBA 10, HBD 1, PSA 85.92, QED 0.4
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCC[C@H]3Oc2cc(F)cc(Cl)c2)ncn1
InChIKey: GQLYTFBOIYIDOU-FLUSEDSTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 production
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 483.98, ALogP 4.41, HBA 8, HBD 1, PSA 80.99, QED 0.58
Compound (SMILES): COc1nc(-c2csc(Nc3cc(C(F)(F)F)nn3CC(F)(F)F)n2)ccc1-n1cnc(C)c1
InChIKey: LKFXKVYNZLEZMQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 503.43, ALogP 5.23, HBA 9, HBD 1, PSA 82.68, QED 0.36
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3C)CCC4)n2)ccc1-n1cnc(C)c1
InChIKey: MAWNVWBEHNFLCH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 407.5, ALogP 3.67, HBA 9, HBD 1, PSA 82.68, QED 0.54
Compound (SMILES): Cc1nnc(C23CC(Nc4nc5n(n4)CCCN5c4cccc(Cl)c4)(C2)C3)o1
InChIKey: JHGQOHJNTOPEOI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulatory activity of gamma secretase in human H4 cells overexpressing human APP695 K595N/M596L mutant assessed as decrease in amyloidbeta42 levels at 24 hrs by Alphalisa method
Measurement: IC50 = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 397.87, ALogP 3.45, HBA 8, HBD 1, PSA 84.9, QED 0.72
Compound (SMILES): Cc1nsc(N2CCC(Nc3nc4c(-c5ccc(F)c(F)c5F)cccn4n3)C(F)(F)C2)n1
InChIKey: PPNDAGQUPNDRML-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP assessed as reduction in amyloid beta42 level incubated for 22 hrs
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 481.45, ALogP 4.3, HBA 8, HBD 1, PSA 71.24, QED 0.35
Compound (SMILES): COc1nc(-c2csc(Nc3cc(C(F)(F)F)nn3C(C)(C)C)n2)ccc1-n1cnc(C)c1
InChIKey: BHNJXMMVLSELQG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 477.52, ALogP 5.42, HBA 9, HBD 1, PSA 82.68, QED 0.41
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3C3CCN(C)CC3)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: GOLDILDLNVCUNN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 504.66, ALogP 4.79, HBA 10, HBD 1, PSA 85.92, QED 0.4
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCC[C@H]3Oc2cc(F)cc(Cl)c2)ncn1
InChIKey: GQLYTFBOIYIDOU-FLUSEDSTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase assessed as reduction in Abeta42 production
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 483.98, ALogP 4.41, HBA 8, HBD 1, PSA 80.99, QED 0.58
Compound (SMILES): COc1nc(-c2csc(Nc3cc(C(F)(F)F)nn3CC(F)(F)F)n2)ccc1-n1cnc(C)c1
InChIKey: LKFXKVYNZLEZMQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 503.43, ALogP 5.23, HBA 9, HBD 1, PSA 82.68, QED 0.36
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3C)CCC4)n2)ccc1-n1cnc(C)c1
InChIKey: MAWNVWBEHNFLCH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 407.5, ALogP 3.67, HBA 9, HBD 1, PSA 82.68, QED 0.54
Compound (SMILES): Cc1nnc(C23CC(Nc4nc5n(n4)CCCN5c4cccc(Cl)c4)(C2)C3)o1
InChIKey: JHGQOHJNTOPEOI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulatory activity of gamma secretase in human H4 cells overexpressing human APP695 K595N/M596L mutant assessed as decrease in amyloidbeta42 levels at 24 hrs by Alphalisa method
Measurement: IC50 = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 397.87, ALogP 3.45, HBA 8, HBD 1, PSA 84.9, QED 0.72
Compound (SMILES): COc1ccc2c(c1)[I+]c1ccccc1-2
InChIKey: LOYCLGFYWKWBFS-UHFFFAOYSA-N
Target: G-protein coupled receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46089
Assay: Agonist activity at human GPR3 expressed in HEK293 cells assessed as increase in cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 309.13, ALogP -0.2, HBA 1, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): CCC(C)(C)c1ccc(OCCCCN2CCC(C)CC2)cc1
InChIKey: POQQPNLUXGVXQL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence-based Amplex Red MAO assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 317.52, ALogP 5.27, HBA 2, HBD 0, PSA 12.47, QED 0.61
Compound (SMILES): CCC(C)(C)c1ccc(OCCCCCCCCN2CCCCC2)cc1
InChIKey: MKYGVSXNJQDMLW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence-based Amplex Red MAO assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 359.6, ALogP 6.58, HBA 2, HBD 0, PSA 12.47, QED 0.39
Compound (SMILES): CCC(C)(C)c1ccc(OCCCCCCN2CCCCCC2)cc1
InChIKey: AYKJGACMCQMMAW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence-based Amplex Red MAO assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 345.57, ALogP 6.19, HBA 2, HBD 0, PSA 12.47, QED 0.47
Compound (SMILES): O=C(O)CCN1CCC2(CC1)COc1cc(OCc3c(Cl)cccc3Cl)ccc12
InChIKey: LWJIPYRSNAYBNK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: In Vitro Functional Activity (Agonism) on Human S1P5 Receptors: The CHO-human-S1P5-Aeqorin assay was bought from Euroscreen, Brussels (Euroscreen, Technical dossier, Human Lysophospholid S1P5 (Edg8) receptor, DNA clone and CHO AequoScreen™ recombinant cell-line, catalog no: ES-593-A, September 2006). Human-S1P5-Aequorin cells express mitochondrial targeted apo-Aequorin. Cells have to be loaded with coelanterazine, in order to reconstitute active Aequorin. After binding of agonists to the human S1P5 receptor the intracellular calcium concentration increases and binding of calcium to the apo-Aequorin/coelenterazine complex leads to an oxidation reaction of coelenterazine, which results in the production of apo-Aequorin, coelenteramide, CO2 and light (□max 469 nm). This luminescent response is dependent on the agonist concentration. Luminescence is measured using the MicroBeta Jet (Perkin Elmer). Agonistic effects of compounds are expressed as pEC50. Compounds were tested at a 10 points half log concentration range, and 3 independent experiments were performed in single point's measurements.
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 436.33, ALogP 4.77, HBA 4, HBD 1, PSA 59, QED 0.71
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[C@@H](O)c3cc(Cl)ccc32)c(C)c1
InChIKey: GYHCTFXIZSNGJT-XMMPIXPASA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of Vasopressin V1A receptor (unknown origin)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 448.95, ALogP 5.68, HBA 3, HBD 2, PSA 69.64, QED 0.54
Compound (SMILES): C/C=C1\C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCCc1ccc(O)c(O)c1
InChIKey: RFWGABANNQMHMZ-DXNYSGJVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 540.52, ALogP -0.63, HBA 13, HBD 6, PSA 201.67, QED 0.13
Compound (SMILES): CC1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): CN(C)Cc1cccc(N/C(=C2\C(=O)Nc3cc(C(N)=O)ccc32)c2ccccc2)c1
InChIKey: FSZPIAXLCCQFCM-FCQUAONHSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of GST-tagged ERK5 (unknown origin) expressed in baculovirus expression system incubated for 90 mins in presence of ATP by PKLight ATP Detection Reagent based analysis
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 412.49, ALogP 3.78, HBA 4, HBD 3, PSA 87.46, QED 0.54
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)CCN(C)C)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: RSOZZQTUMVBTMR-XGUNBQNXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 7799.9 nM (pChEMBL 5.110000133514404)
Descriptors: MW 509.64, ALogP 2.02, HBA 9, HBD 2, PSA 122.6, QED 0.41
Compound (SMILES): O=C(O)c1cc(N2N=C(C(F)(F)F)/C(=C/c3ccc(-c4ccccc4)o3)C2=O)ccc1Cl
InChIKey: RSLFQCNAOMQAIH-WJDWOHSUSA-N
Target: ERO1-like protein alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q96HE7
Assay: Inhibition of recombinant human Ero1Lalpha C104A/C131A/C166A triple mutant (22 to 468 residues) expressed in Escherichia coli BL21(DE3)-RIL measured after 30 mins by Amplex red dye based fluorescence assay
Measurement: IC50 = 12740 nM (pChEMBL 4.889999866485596)
Descriptors: MW 460.8, ALogP 5.65, HBA 4, HBD 1, PSA 83.11, QED 0.51
Compound (SMILES): CN(C)c1cccc(-c2c3c(=O)n(-c4ccccc4Cl)[nH]c3cc(=O)n2C)c1
InChIKey: RGYQPQARIQKJKH-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Binding affinity to human NOX2 assessed as inhibition constant
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 394.86, ALogP 3.4, HBA 5, HBD 1, PSA 63.03, QED 0.58
Compound (SMILES): Cc1cccc(-c2n[nH]cc2-c2ccc(F)c(-c3cnn(CCO)c3)c2)n1
InChIKey: JQGOCCALXFSRHZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TbetaR-1 (unknown origin)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 363.4, ALogP 3.44, HBA 5, HBD 2, PSA 79.62, QED 0.57
Compound (SMILES): OCCNC1CCCc2c1[nH]c1ccc(-c3ccccc3)cc21
InChIKey: RXIUMAOXORBRCY-UHFFFAOYSA-N
Target: Cell division control protein 42 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P60953
Assay: Binding affinity to fluorescently labeled Cdc42 (unknown origin) assessed as dissociation constant by microscale thermophoresis assay
Measurement: Kd = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 306.41, ALogP 3.79, HBA 2, HBD 3, PSA 48.05, QED 0.69
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ccnc2cc1OCC1(N)CC1
InChIKey: KSMZEXLVHXZPEF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 407.45, ALogP 4.83, HBA 5, HBD 2, PSA 82.39, QED 0.48
Compound (SMILES): O=C(O)C1CCC(c2cc3cccnc3c(-c3cccc(F)c3)n2)CC1
InChIKey: XWVBOPKUSVZZPJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 350.39, ALogP 4.79, HBA 3, HBD 1, PSA 63.08, QED 0.74
Compound (SMILES): O=c1[nH]c(CCl)nc2sc3c(c12)CCCC3
InChIKey: GDHMBNWVLWMONW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 1092 nM (pChEMBL 5.960000038146973)
Descriptors: MW 254.74, ALogP 2.6, HBA 3, HBD 1, PSA 45.75, QED 0.8
Compound (SMILES): C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: YKRGDOXKVOZESV-WRJNSLSBSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lens aldose reductase by spectrofluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 480.47, ALogP -1.36, HBA 11, HBD 5, PSA 164.37, QED 0.31
Compound (SMILES): CNc1ccc([N+](=O)[O-])cc1-n1cnc(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: LITXVDAFEYLWQE-UHFFFAOYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Inhibition of Rho-Pam3 binding to TLR1 (unknown origin)/human TLR2 expressed in HEK293 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 54.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 362.31, ALogP 4.51, HBA 5, HBD 1, PSA 72.99, QED 0.55
Compound (SMILES): CNC(=O)c1c(C)oc2cc(Oc3ncnc4cc(OC)c(OC)cc34)ccc12
InChIKey: BALLNEJQLSTPIO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of human recombinant VEGFR1 by FRET based Z-LYTE kinase assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 393.4, ALogP 3.85, HBA 7, HBD 1, PSA 95.71, QED 0.55
Compound (SMILES): CC(C)n1cnc2c(NCCc3ccc(O)cc3)nc(-c3csc4ccccc34)nc21
InChIKey: BGFHMYJZJZLMHW-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AhR in human HepG2 cells assessed as inhibition of TCDD-induced receptor activation pretreated for 1 hr followed by TCDD addition and measured after 24 hrs by bright-glo luciferase assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 429.55, ALogP 5.65, HBA 7, HBD 2, PSA 75.86, QED 0.36
Compound (SMILES): CC(C)c1ccc(CC(=O)N2CCC[C@@H](c3cccc(OC(C)(C)C(=O)O)c3)C2)cc1
InChIKey: OISHBINQIFNIPV-JOCHJYFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) EUB0000581a PPARA
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 423.55, ALogP 5, HBA 3, HBD 1, PSA 66.84, QED 0.68
Compound (SMILES): CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1.Cl.Cl
InChIKey: BWRRTAXZCKVRON-DGPOFWGLSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 525.64, ALogP -0.65, HBA 13, HBD 3, PSA 172.46, QED 0.26
Compound (SMILES): COc1cc(S(C)(=O)=O)ccc1Nc1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1
InChIKey: NRJKIOCCERLIDG-GOSISDBHSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 2 mM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 559.62, ALogP 5.43, HBA 8, HBD 2, PSA 114.69, QED 0.26
Compound (SMILES): O=C(CNc1cccc(Cl)c1)NC1CCCN(c2ncnc3[nH]ccc23)C1
InChIKey: SPSNKQVUYDXOGY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of BTK (unknown origin)
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 384.87, ALogP 2.81, HBA 5, HBD 3, PSA 85.94, QED 0.63
Compound (SMILES): Cc1nc(Nc2cnn(C3CCNCC3)c2)nc2c1N(C)C(=O)c1cc3ccccc3cc1N2C
InChIKey: CHSDJDLAKKAWCI-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of GST-tagged NUAK1 (unknown origin) expressed in HEK293 cells using ALNRTSSDSALHRRR as substrate incubated for 30 mins in presence of [gamma-32P]-ATP by Cerenkov counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 468.57, ALogP 4.16, HBA 8, HBD 2, PSA 91.21, QED 0.47
Compound (SMILES): CN(c1ccc(NC(=O)Nc2ccccc2)cc1)S(=O)(=O)c1cnn(-c2ccc(F)cc2)c1
InChIKey: NSLIQOPYDUKWTA-UHFFFAOYSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human alpha2 beta1 expressed in CHO cells assessed as reduction in cell adhesion to collagen type 1 incubated for 5 mins by DiOC6 dye based fluorescence microscopy
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 465.51, ALogP 4.48, HBA 5, HBD 2, PSA 96.33, QED 0.44
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)on1
InChIKey: XVOKFRPKSAWELK-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant LIMK1 (330 to 637 residues) (unknown origin) incubated for 45 mins followed by ATP addition measured after 105 mins by RapidFire Mass Spectrometry kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.33, ALogP 4.51, HBA 4, HBD 2, PSA 84.23, QED 0.69
Compound (SMILES): CCn1c(N)c(C(=O)NC)c(=O)c2ccc(C#C[C@@](C)(O)COC)nc21
InChIKey: PFMPOBVAYMTUOX-GOSISDBHSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using poly[Glu:Tyr] (4:1) substrate and [gamma-33P]-ATP by radiometric biochemical kinase assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 358.4, ALogP 0.11, HBA 7, HBD 3, PSA 119.47, QED 0.67
Compound (SMILES): CN(C)CCCC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1
InChIKey: TUERFPPIPKZNKE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 568.08, ALogP 6.55, HBA 6, HBD 4, PSA 115.04, QED 0.15
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)c1
InChIKey: FONRCZUZCHXWBD-VGOFMYFVSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 566.07, ALogP 6.33, HBA 6, HBD 4, PSA 115.04, QED 0.16
Compound (SMILES): Cc1cccc(/C=N/Nc2cc(N3CCOCC3)n3nc(-c4ccncc4)cc3n2)c1
InChIKey: RFZQYGBLRIKROZ-PCLIKHOPSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of human GST tagged PIKFYVE (1493 to end residues) expressed in baculovirus-infected Sf9 cells using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 413.49, ALogP 3.38, HBA 8, HBD 1, PSA 79.94, QED 0.4
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(N)=O)c1nnc(C)n1-2
InChIKey: QECMENZMDBOLDR-AWEZNQCLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin)
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 399.91, ALogP 3.67, HBA 6, HBD 1, PSA 86.16, QED 0.73
Compound (SMILES): CN1CCN(C(=O)CN[C@@H]2C[C@H]2c2ccc(OCc3ccccc3)cc2)CC1
InChIKey: YAMSXCOVJUUMCT-FCHUYYIVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 379.5, ALogP 2.49, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2cccnc2)n1
InChIKey: LJIFOCRGDDQFJF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of KDM2B (1 to 650 residues)(unknown origin) by Alphalisa assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 389.46, ALogP 3.03, HBA 6, HBD 2, PSA 91.24, QED 0.67
Compound (SMILES): Oc1c(I)cc(I)c(O)c1I
InChIKey: XKFZYVWWXHCHIX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 487.8, ALogP 2.91, HBA 2, HBD 2, PSA 40.46, QED 0.55
Compound (SMILES): C[C@H](Nc1ncnc2[nH]cnc12)c1nc2ccc(F)cc2c(=O)n1-c1ccccc1
InChIKey: DOCINCLJNAXZQF-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 401.41, ALogP 3.36, HBA 7, HBD 2, PSA 101.38, QED 0.48
Compound (SMILES): Cc1ccc(NCCCc2ccccc2)c(N)c1
InChIKey: YMFNPBSZFWXMAD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 837 nM (pChEMBL 6.079999923706055)
Descriptors: MW 240.35, ALogP 3.62, HBA 2, HBD 2, PSA 38.05, QED 0.62
Compound (SMILES): C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: DCYOADKBABEMIQ-FLCVNNLFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 464.38, ALogP 0.19, HBA 12, HBD 8, PSA 210.51, QED 0.24
Compound (SMILES): CCCC(C)NC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: ARDYECYBETXQFD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MT1-MMP catalytic domain (unknown origin) expressed in Escherichia coli using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-[2,4-dinitrophenyl]-L-2,3-diaminopropionyl)-Ala-Arg-NH2 as substrate incubated for 30 mins by fluorescence method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 260.16, ALogP 3.91, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): COc1cccc(-c2ccc([C@@H](Oc3cc(-c4ccc(C[C@H](N)C(=O)O)cc4)nc(N)n3)C(F)(F)F)cc2)c1
InChIKey: XNMUICFMGGQSMZ-WIOPSUGQSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 538.53, ALogP 5.04, HBA 7, HBD 3, PSA 133.58, QED 0.27
Compound (SMILES): Oc1cccc(Nc2ccc(Nc3cccc(O)c3)nn2)c1
InChIKey: GYNDFOLSPPBBIK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 2828 nM (pChEMBL 5.550000190734863)
Descriptors: MW 294.31, ALogP 3.38, HBA 6, HBD 4, PSA 90.3, QED 0.59
Compound (SMILES): Oc1cc(CNC(=S)/C=C/c2cc(O)c(O)c(Br)c2)cc(O)c1O
InChIKey: NIPUPOUEGOSAAO-OWOJBTEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 412.26, ALogP 3.11, HBA 6, HBD 6, PSA 113.18, QED 0.26
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: LQUNNCQSFFKSSK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 250.34, ALogP 4.53, HBA 1, HBD 1, PSA 28.68, QED 0.68
Compound (SMILES): Clc1cccc(Cl)c1CSc1nnc(-c2cnccn2)s1
InChIKey: BQNXBSYSQXSXPT-UHFFFAOYSA-N
Target: Piezo-type mechanosensitive ion channel component 1 (SINGLE PROTEIN), Mus musculus
UniProt: E2JF22
Assay: Agonist activity at mouse Piezo1 transfected in human HEK293T cells by FLIPR assay
Measurement: EC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 355.28, ALogP 4.59, HBA 6, HBD 0, PSA 51.56, QED 0.64
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1ccc([S+]([O-])c2nccs2)c([N+](=O)[O-])c1
InChIKey: YXHLPJQQPOMPGE-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 401.47, ALogP 3.8, HBA 6, HBD 0, PSA 99.4, QED 0.37