lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)n1nc(-c2ccc3ncccc3c2)c(C(N)=O)c1N
InChIKey: JNBXMTQTWHSSKF-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 using PLARTLSVAGLPGKK-OH as substrate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 309.37, ALogP 2.53, HBA 5, HBD 2, PSA 99.82, QED 0.76
Compound (SMILES): CC(C)(C)n1nc(-c2cnc3ccccc3c2)c(C(N)=O)c1N
InChIKey: GOVJFDDBXXRSQE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.37, ALogP 2.53, HBA 5, HBD 2, PSA 99.82, QED 0.76
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)cnc2c1
InChIKey: XZLFLNWUBLMFQW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.43, ALogP 2.93, HBA 6, HBD 2, PSA 109.05, QED 0.75
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CCCC4)cc3)c3c(F)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: QVSVWXHWIOSRTE-XDXGNBCUSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2-mediated [14C]-AMG uptake expressed in CHOK cells preincubated for 10 mins followed by [14C]-AMG addition measured after 120 mins by liquid scintillation counting analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 455.53, ALogP 3, HBA 6, HBD 4, PSA 95.08, QED 0.47
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CCCC4)cc3)c3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: IDTKJGDPPFHHNC-WSGIOKLISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2-mediated [14C]-AMG uptake expressed in CHOK cells preincubated for 10 mins followed by [14C]-AMG addition measured after 120 mins by liquid scintillation counting analysis
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 437.54, ALogP 2.86, HBA 6, HBD 4, PSA 95.08, QED 0.49
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CCC4)cc3)c3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: IZHPVQBSCBLDJU-NHTNDUFYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2-mediated [14C]-AMG uptake expressed in CHOK cells preincubated for 10 mins followed by [14C]-AMG addition measured after 120 mins by liquid scintillation counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 423.51, ALogP 2.47, HBA 6, HBD 4, PSA 95.08, QED 0.51
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: UBAXPIUGVZWNOH-GNADVCDUSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2-mediated [14C]-AMG uptake expressed in CHOK cells preincubated for 10 mins followed by [14C]-AMG addition measured after 120 mins by liquid scintillation counting analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 409.48, ALogP 2.08, HBA 6, HBD 4, PSA 95.08, QED 0.52
Compound (SMILES): Cc1cccc2c1c(Cc1ccc(C3CC3)cc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: PGWYHQLQLNCJMZ-PRDVQWLOSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1-mediated [14C]-AMG uptake expressed in CHOK cells preincubated for 10 mins followed by [14C]-AMG addition measured after 120 mins by liquid scintillation counting analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 423.51, ALogP 2.39, HBA 6, HBD 4, PSA 95.08, QED 0.51
Compound (SMILES): CCc1ccc(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3cccc(C)c23)cc1
InChIKey: TZSVIVMHMNJWQV-PFKOEMKTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2-mediated [14C]-AMG uptake expressed in CHOK cells preincubated for 10 mins followed by [14C]-AMG addition measured after 120 mins by liquid scintillation counting analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 411.5, ALogP 2.08, HBA 6, HBD 4, PSA 95.08, QED 0.52
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(Cc3ccc(Cl)cc3)c3c(F)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: OKWVXYZRABZRHK-QNDFHXLGSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2-mediated [14C]-AMG uptake expressed in CHOK cells preincubated for 10 mins followed by [14C]-AMG addition measured after 120 mins by liquid scintillation counting analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 421.85, ALogP 2, HBA 6, HBD 4, PSA 95.08, QED 0.52
Compound (SMILES): CCOc1ccc(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3cccc(F)c23)cc1
InChIKey: XVXUVCNXGWHZIM-DODNOZFWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2-mediated [14C]-AMG uptake expressed in CHOK cells preincubated for 10 mins followed by [14C]-AMG addition measured after 120 mins by liquid scintillation counting analysis
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 431.46, ALogP 1.74, HBA 7, HBD 4, PSA 104.31, QED 0.47
Compound (SMILES): CCc1ccc(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3cccc(F)c23)cc1
InChIKey: OJLFHAUEWOXGIM-DODNOZFWSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1-mediated [14C]-AMG uptake expressed in CHOK cells preincubated for 10 mins followed by [14C]-AMG addition measured after 120 mins by liquid scintillation counting analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 415.46, ALogP 1.91, HBA 6, HBD 4, PSA 95.08, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(/N=C/c2ccc(O)c(O)c2)CC1
InChIKey: DNVXABBKUHQVDA-CPNJWEJPSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 327.38, ALogP 2.26, HBA 6, HBD 2, PSA 68.53, QED 0.67
Compound (SMILES): COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: MURAVORBGFDSMA-ISKXDESKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of interaction with biotinylated p53 after 1 hr by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 613.52, ALogP 5.63, HBA 5, HBD 4, PSA 122.55, QED 0.29
Compound (SMILES): COc1cc(C(N)=O)ccc1NC(=O)[C@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)sc32)[C@@H]1c1cccc(Cl)c1F
InChIKey: UOVSZRTTWLJPHE-RPMQLHGRSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of interaction with biotinylated p53 after 1 hr by HTRF assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 619.55, ALogP 5.69, HBA 6, HBD 4, PSA 122.55, QED 0.28
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)sc32)[C@@H]1c1cccc(Cl)c1F
InChIKey: YXQHJKFKRZDXHV-RPMQLHGRSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of interaction with biotinylated p53 after 1 hr by HTRF assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 620.53, ALogP 6.29, HBA 6, HBD 4, PSA 116.76, QED 0.26
Compound (SMILES): COc1cc(C(N)=O)ccc1NC(=O)[C@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)ncc32)[C@@H]1c1cccc(Cl)c1F
InChIKey: CGCOPBXAGSCZNX-JLEYQQFFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of interaction with biotinylated p53 after 1 hr by HTRF assay
Measurement: IC50 = 5764 nM (pChEMBL 5.239999771118164)
Descriptors: MW 614.51, ALogP 5.02, HBA 6, HBD 4, PSA 135.44, QED 0.29
Compound (SMILES): COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3cc(Cl)sc32)[C@H]1c1cccc(Cl)c1F
InChIKey: UOVSZRTTWLJPHE-HNXAPSNLSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of interaction with biotinylated p53 after 1 hr by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 619.55, ALogP 5.69, HBA 6, HBD 4, PSA 122.55, QED 0.28
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3cc(Cl)sc32)[C@H]1c1cccc(Cl)c1F
InChIKey: YXQHJKFKRZDXHV-HNXAPSNLSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of interaction with biotinylated p53 after 1 hr by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 620.53, ALogP 6.29, HBA 6, HBD 4, PSA 116.76, QED 0.26
Compound (SMILES): COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3cc(Cl)ncc32)[C@H]1c1cccc(Cl)c1F
InChIKey: CGCOPBXAGSCZNX-FNQJWKMRSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of interaction with biotinylated p53 after 1 hr by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 614.51, ALogP 5.02, HBA 6, HBD 4, PSA 135.44, QED 0.29
Compound (SMILES): COc1cc(C(N)=O)ccc1NC(=O)C1NC(CC(C)(C)C)C2(C(=O)Nc3cc(Cl)sc32)C1c1cccc(Cl)c1F
InChIKey: UOVSZRTTWLJPHE-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of interaction with biotinylated p53 after 1 hr by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 619.55, ALogP 5.69, HBA 6, HBD 4, PSA 122.55, QED 0.28
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)C1NC(CC(C)(C)C)C2(C(=O)Nc3cc(Cl)sc32)C1c1cccc(Cl)c1F
InChIKey: YXQHJKFKRZDXHV-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of interaction with biotinylated p53 after 1 hr by HTRF assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 620.53, ALogP 6.29, HBA 6, HBD 4, PSA 116.76, QED 0.26
Compound (SMILES): COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3nc(Cl)ncc32)[C@H]1c1cccc(Cl)c1F
InChIKey: ORCGOHBRBKYLAQ-ROUDKJGJSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of interaction with biotinylated p53 after 1 hr by HTRF assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 615.49, ALogP 4.42, HBA 7, HBD 4, PSA 148.33, QED 0.3
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3nc(Cl)ncc32)[C@H]1c1cccc(Cl)c1F
InChIKey: JMUOXYBXFJQWPT-ROUDKJGJSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of interaction with biotinylated p53 after 1 hr by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 616.48, ALogP 5.02, HBA 7, HBD 4, PSA 142.54, QED 0.28
Compound (SMILES): COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3cc(Cl)cnc32)[C@H]1c1cccc(Cl)c1F
InChIKey: ACHCLOSSNAELCR-CMWYWCLMSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of interaction with biotinylated p53 after 1 hr by HTRF assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 614.51, ALogP 5.02, HBA 6, HBD 4, PSA 135.44, QED 0.31
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3cc(Cl)cnc32)[C@H]1c1cccc(Cl)c1F
InChIKey: IJIGMWANDSKYOG-CMWYWCLMSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of interaction with biotinylated p53 after 1 hr by HTRF assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 615.49, ALogP 5.62, HBA 6, HBD 4, PSA 129.65, QED 0.28
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3nc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: CNODLALQBVKLIV-MKNBMTNBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of interaction with biotinylated p53 after 1 hr by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 615.49, ALogP 5.62, HBA 6, HBD 4, PSA 129.65, QED 0.26
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3ncccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: QLORRPOWHCOBMY-CMWYWCLMSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of interaction with biotinylated p53 after 1 hr by HTRF assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 581.04, ALogP 4.97, HBA 6, HBD 4, PSA 129.65, QED 0.32
Compound (SMILES): COc1cc(C(N)=O)ccc1NC(=O)C1NC(CC(C)(C)C)C2(C(=O)Nc3cc(Cl)ncc32)C1c1cccc(Cl)c1F
InChIKey: CGCOPBXAGSCZNX-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of interaction with biotinylated p53 after 1 hr by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 614.51, ALogP 5.02, HBA 6, HBD 4, PSA 135.44, QED 0.29
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3cc(Cl)ncc32)[C@H]1c1cccc(Cl)c1F
InChIKey: HHZBIQDQELBELB-FNQJWKMRSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of interaction with biotinylated p53 after 1 hr by HTRF assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 615.49, ALogP 5.62, HBA 6, HBD 4, PSA 129.65, QED 0.26
Compound (SMILES): COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3ccncc32)[C@H]1c1cccc(Cl)c1F
InChIKey: JZJSBNKVPGNXHW-AMKZZFPWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of interaction with biotinylated p53 after 1 hr by HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 580.06, ALogP 4.37, HBA 6, HBD 4, PSA 135.44, QED 0.34
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3ccncc32)[C@H]1c1cccc(Cl)c1F
InChIKey: ITTQHYXUPNVUBV-AMKZZFPWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of interaction with biotinylated p53 after 1 hr by HTRF assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 581.04, ALogP 4.97, HBA 6, HBD 4, PSA 129.65, QED 0.32
Compound (SMILES): COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3nc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: BXAYHKKPWXVTLG-MKNBMTNBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of interaction with biotinylated p53 after 1 hr by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 614.51, ALogP 5.02, HBA 6, HBD 4, PSA 135.44, QED 0.29
Compound (SMILES): O=C(N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1)/C(=C/c1cccs1)NC(=O)c1ccccc1
InChIKey: KTZBSMNIDRHAES-ATIKGZCNSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Competitive inhibition of human recombinant KLK7 expressed in baculovirus-infected insect cell system using Abz-KLYSSKQ-Eddnp as substrate incubated for 5 mins prior to substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 490.58, ALogP 3.39, HBA 6, HBD 2, PSA 85.89, QED 0.47
Compound (SMILES): O=C(N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1)[C@H]1CCCN1C(=O)OCc1ccccc1
InChIKey: FZFBVNWNSLGODI-ODTAKUCXSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Competitive inhibition of human recombinant KLK7 expressed in baculovirus-infected insect cell system using Abz-KLYSSKQ-Eddnp as substrate incubated for 5 mins prior to substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 466.53, ALogP 2.66, HBA 6, HBD 1, PSA 86.33, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1
InChIKey: XYGLPQKLFZTJNU-UZSVIBPSSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Competitive inhibition of human recombinant KLK5 expressed in baculovirus-infected insect cell system using Abz-KLRSSKQ-Eddnp as substrate incubated for 5 mins prior to substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 597.71, ALogP 3.84, HBA 8, HBD 3, PSA 133.45, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cnc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]3CO[C@H]4[C@@H]3OC[C@H]4OCc3ccccc3)c2)cc1
InChIKey: XZLXRLLLEURUDV-UZSVIBPSSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Competitive inhibition of human recombinant KLK7 expressed in baculovirus-infected insect cell system using Abz-KLYSSKQ-Eddnp as substrate incubated for 5 mins prior to substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 626.73, ALogP 2.73, HBA 10, HBD 2, PSA 147.08, QED 0.35
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1
InChIKey: BHGGDODFQBKJAC-RIVUNLKLSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Competitive inhibition of human recombinant KLK5 expressed in baculovirus-infected insect cell system using Abz-KLRSSKQ-Eddnp as substrate incubated for 5 mins prior to substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 615.73, ALogP 3.53, HBA 7, HBD 3, PSA 124.22, QED 0.27
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](CCCN/C(=N\C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1
InChIKey: XCLWZPPKPAYIQR-KKYNAJBLSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Competitive inhibition of human recombinant KLK5 expressed in baculovirus-infected insect cell system using Abz-KLRSSKQ-Eddnp as substrate incubated for 5 mins prior to substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 759.86, ALogP 4.74, HBA 10, HBD 4, PSA 184.14, QED 0.08
Compound (SMILES): O=C(O)[C@H]1[C@@H](Cc2c[nH]c3ccccc23)CCN1C(=O)c1ccc2ccccc2c1
InChIKey: KJXIJMCTHOJNEM-WZONZLPQSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant DNMT1 expressed in H19 cells assessed as inhibition of tritiated methyl incorporation from [3H]-labeled AdoMet into hemimethylated DNA duplex after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 398.46, ALogP 4.48, HBA 2, HBD 2, PSA 73.4, QED 0.53
Compound (SMILES): O=C(O)[C@@H]1[C@H](Cc2c[nH]c3ccccc23)CCN1C(=O)c1ccccc1
InChIKey: SFTGLDWKERDMBL-KXBFYZLASA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant DNMT1 expressed in H19 cells assessed as inhibition of tritiated methyl incorporation from [3H]-labeled AdoMet into hemimethylated DNA duplex after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 348.4, ALogP 3.33, HBA 2, HBD 2, PSA 73.4, QED 0.76
Compound (SMILES): O=C(O)[C@H]1[C@@H](Cc2c[nH]c3ccccc23)CCN1C(=O)c1ccccc1
InChIKey: SFTGLDWKERDMBL-DNVCBOLYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant DNMT1 expressed in H19 cells assessed as inhibition of tritiated methyl incorporation from [3H]-labeled AdoMet into hemimethylated DNA duplex after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 348.4, ALogP 3.33, HBA 2, HBD 2, PSA 73.4, QED 0.76
Compound (SMILES): O=C(O)[C@@H]1[C@H](Cc2c[nH]c3ccccc23)CCN1Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: JORYDAJGXUCPKD-BUXKBTBVSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant DNMT1 expressed in H19 cells assessed as inhibition of tritiated methyl incorporation from [3H]-labeled AdoMet into hemimethylated DNA duplex after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 442.45, ALogP 4.01, HBA 7, HBD 2, PSA 142.61, QED 0.32
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccccc12)NSc1ncccc1[N+](=O)[O-]
InChIKey: TZIVHWJTBKXCIJ-ZDUSSCGKSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant DNMT1 expressed in H19 cells assessed as inhibition of tritiated methyl incorporation from [3H]-labeled AdoMet into hemimethylated DNA duplex after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.38, ALogP 2.76, HBA 6, HBD 3, PSA 121.15, QED 0.34
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccccc12)NSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: ILPPWXZPWCQGEE-AWEZNQCLSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant DNMT1 expressed in H19 cells assessed as inhibition of tritiated methyl incorporation from [3H]-labeled AdoMet into hemimethylated DNA duplex after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.39, ALogP 3.28, HBA 7, HBD 3, PSA 151.4, QED 0.29
Compound (SMILES): O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1
InChIKey: XUJZFHXISHUMRM-JEUROIALSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant AKR1B1 expressed in Escherichia coli using DL-glyceraldehyde as substrate after 5 mins by spectrophotometry
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 331.28, ALogP -2.67, HBA 9, HBD 8, PSA 179.94, QED 0.27
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)nc3cccnc23)c1
InChIKey: YVLVIUASDJALDE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 308.34, ALogP 2.23, HBA 6, HBD 1, PSA 71.37, QED 0.78
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3ncccc3n2)c1
InChIKey: AEZTZVXEQNZMAV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) after 2 hrs by TR-FRET assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 308.34, ALogP 2.23, HBA 6, HBD 1, PSA 71.37, QED 0.78
Compound (SMILES): Oc1cccc(-c2nc(N3CCSCC3)c3ncccc3n2)c1
InChIKey: LAJOOPKTQLJXTO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 324.41, ALogP 2.95, HBA 6, HBD 1, PSA 62.14, QED 0.78
Compound (SMILES): O=S1(=O)CCN(c2nc(-c3cccc(O)c3)nc3cccnc23)CC1
InChIKey: RNKIPURTYKETCU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.41, ALogP 1.63, HBA 7, HBD 1, PSA 96.28, QED 0.75
Compound (SMILES): CN1CCN(c2nc(-c3cccc(O)c3)nc3cccnc23)CC1
InChIKey: LGKDZRALOVFRQO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 321.38, ALogP 2.15, HBA 6, HBD 1, PSA 65.38, QED 0.78
Compound (SMILES): Oc1cccc(-c2nc(N3CCC(F)(F)CC3)c3ncccc3n2)c1
InChIKey: NPBGCHVKHZYPBC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 342.35, ALogP 3.63, HBA 5, HBD 1, PSA 62.14, QED 0.77
Compound (SMILES): C[C@@H]1CN(c2nc(-c3cccc(O)c3)nc3cccnc23)C[C@H](C)O1
InChIKey: KBLPKWQHUKCBAS-BETUJISGSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 336.4, ALogP 3.01, HBA 6, HBD 1, PSA 71.37, QED 0.78
Compound (SMILES): Oc1ccccc1-c1nc(N2CCOCC2)c2ncccc2n1
InChIKey: CAADCUOKCJXUCX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 24030 nM (pChEMBL 4.619999885559082)
Descriptors: MW 308.34, ALogP 2.23, HBA 6, HBD 1, PSA 71.37, QED 0.78
Compound (SMILES): Oc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1
InChIKey: DUOYAQJOFYTACW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 308.34, ALogP 2.23, HBA 6, HBD 1, PSA 71.37, QED 0.78
Compound (SMILES): COc1cccc(-c2nc(N3CCOCC3)c3ncccc3n2)c1
InChIKey: UVVYEWWPEVHICD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 322.37, ALogP 2.54, HBA 6, HBD 0, PSA 60.37, QED 0.74
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1
InChIKey: IKYAGFYODTVWAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 322.37, ALogP 2.54, HBA 6, HBD 0, PSA 60.37, QED 0.74
Compound (SMILES): OCc1cccc(-c2nc(N3CCOCC3)c3ncccc3n2)c1
InChIKey: XXWFFCFOQNPIOZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) after 2 hrs by TR-FRET assay
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 322.37, ALogP 2.02, HBA 6, HBD 1, PSA 71.37, QED 0.8
Compound (SMILES): OCc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1
InChIKey: STKQYCIYWSDBHR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 322.37, ALogP 2.02, HBA 6, HBD 1, PSA 71.37, QED 0.8
Compound (SMILES): Nc1cccc(-c2nc(N3CCOCC3)c3ncccc3n2)c1
InChIKey: OATNLNQDKBCRMU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 307.36, ALogP 2.11, HBA 6, HBD 1, PSA 77.16, QED 0.73
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1
InChIKey: MFXSRQDXRUJPEB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 11130 nM (pChEMBL 4.949999809265137)
Descriptors: MW 307.36, ALogP 2.11, HBA 6, HBD 1, PSA 77.16, QED 0.73
Compound (SMILES): c1cncc(-c2nc(N3CCOCC3)c3ncccc3n2)c1
InChIKey: RJCXKCQDZMPEQQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 293.33, ALogP 1.92, HBA 6, HBD 0, PSA 64.03, QED 0.72
Compound (SMILES): c1cnc2c(N3CCOCC3)nc(-c3ccc4cn[nH]c4c3)nc2c1
InChIKey: SLKIPRPJNHWGFG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 332.37, ALogP 2.4, HBA 6, HBD 1, PSA 79.82, QED 0.61
Compound (SMILES): c1cnc2c(N3CCOCC3)nc(-c3cccc4[nH]ncc34)nc2c1
InChIKey: LCKAQBVCMNLBPK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 332.37, ALogP 2.4, HBA 6, HBD 1, PSA 79.82, QED 0.61
Compound (SMILES): Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cn1
InChIKey: MCDDZMMDVXAFRK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) after 2 hrs by TR-FRET assay
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 308.35, ALogP 1.51, HBA 7, HBD 1, PSA 90.05, QED 0.77
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)c3ncccc3n2)cn1
InChIKey: NNPNFQBRMCHWBW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) after 2 hrs by TR-FRET assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 309.33, ALogP 0.9, HBA 8, HBD 1, PSA 102.94, QED 0.74
Compound (SMILES): CC(=O)Nc1ncc(-c2nc(N3CCOCC3)c3ncccc3n2)cn1
InChIKey: YZDZNOLLDBZBNR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 351.37, ALogP 1.28, HBA 8, HBD 1, PSA 106.02, QED 0.75
Compound (SMILES): CC(=O)N(C(C)=O)c1ncc(-c2nc(N3CCOCC3)c3ncccc3n2)cn1
InChIKey: KZNBSMCTWITRED-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.41, ALogP 1.22, HBA 9, HBD 0, PSA 114.3, QED 0.65
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3cccnc3n2)c1
InChIKey: BAUJGAAVCKPEHQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) after 2 hrs by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 308.34, ALogP 2.23, HBA 6, HBD 1, PSA 71.37, QED 0.78
Compound (SMILES): OCc1cccc(-c2nc(N3CCOCC3)c3cccnc3n2)c1
InChIKey: ATOYGHKJTIKHRW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) after 2 hrs by TR-FRET assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 322.37, ALogP 2.02, HBA 6, HBD 1, PSA 71.37, QED 0.8
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)c3cccnc3n2)cn1
InChIKey: YLXILPLJXMFTQF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) after 2 hrs by TR-FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 309.33, ALogP 0.9, HBA 8, HBD 1, PSA 102.94, QED 0.74
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1
InChIKey: ZLCCZODSXXODNP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) after 2 hrs by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 364.41, ALogP 2.28, HBA 6, HBD 2, PSA 92.27, QED 0.74
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1)Nc1cccc(CO)c1
InChIKey: IWGYKKQUKQZOMH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) after 2 hrs by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 456.51, ALogP 3.66, HBA 7, HBD 3, PSA 112.5, QED 0.42
Compound (SMILES): O=C(Nc1ccc(CO)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1
InChIKey: NUVCPSZAUMDZDL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) after 2 hrs by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 456.51, ALogP 3.66, HBA 7, HBD 3, PSA 112.5, QED 0.42
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1)Nc1cccc(O)c1
InChIKey: VVFWKPYHLDVFKE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) after 2 hrs by TR-FRET assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 442.48, ALogP 3.88, HBA 7, HBD 3, PSA 112.5, QED 0.44
Compound (SMILES): O=C(Nc1ccc(O)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1
InChIKey: VJWIEZXVCVSSRN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) after 2 hrs by TR-FRET assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 442.48, ALogP 3.88, HBA 7, HBD 3, PSA 112.5, QED 0.41
Compound (SMILES): O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1
InChIKey: QPGGJLJWPWILAT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 427.47, ALogP 3.57, HBA 7, HBD 2, PSA 105.16, QED 0.51
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1)Nc1cccnc1
InChIKey: BBWOBAJVRZKBTR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) after 2 hrs by TR-FRET assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 427.47, ALogP 3.57, HBA 7, HBD 2, PSA 105.16, QED 0.51
Compound (SMILES): O=C(Nc1ccc(CO)cc1)Nc1cccc(-c2nc(N3CCOCC3)c3ncccc3n2)c1
InChIKey: QZNXITNZMZADJC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 456.51, ALogP 3.66, HBA 7, HBD 3, PSA 112.5, QED 0.42
Compound (SMILES): CCOC(=O)COc1ccc(-c2ccc(OCCN(C)C)c(Cc3ccc(-c4ccccc4)cc3)c2)cc1
InChIKey: WKLQZGUOLPAFOT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Competitive inhibition of ER-alpha (unknown origin) ligand binding pocket expressed in ER-negative human SKBR3 cells coexpressing ERE using estradiol as substrate
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 509.65, ALogP 6.49, HBA 5, HBD 0, PSA 48, QED 0.2
Compound (SMILES): CCOC(=O)COc1ccc(-c2ccc(OCCN(C)C)cc2)cc1CC1CCCCC1
InChIKey: PBSYQOANIKTOOM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Mixed-type inhibition of ER-alpha (unknown origin) expressed in ER-negative human SKBR3 cells coexpressing ERE using estradiol as substrate
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 439.6, ALogP 5.36, HBA 5, HBD 0, PSA 48, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1
InChIKey: VJDIJYRYGNHOBH-OMQSBVIBSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of human recombinant KLK7 expressed in baculovirus-infected insect cell system using Abz-KLYSSKQ-Eddnp as substrate incubated for 5 mins prior to substrate addition by FRET assay
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 433.5, ALogP 2.68, HBA 7, HBD 0, PSA 83.53, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1
InChIKey: YIHQTKFVUKDKDQ-FXEFVXDJSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of human recombinant KLK7 expressed in baculovirus-infected insect cell system using Abz-KLYSSKQ-Eddnp as substrate incubated for 5 mins prior to substrate addition by FRET assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 513.59, ALogP 3.39, HBA 8, HBD 1, PSA 101.55, QED 0.48
Compound (SMILES): CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1
InChIKey: UJGFISCPBAEGSZ-OMQSBVIBSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Competitive inhibition of human recombinant KLK7 expressed in baculovirus-infected insect cell system using Abz-KLYSSKQ-Eddnp as substrate incubated for 5 mins prior to substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 467.58, ALogP 2.93, HBA 8, HBD 1, PSA 92.32, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1
InChIKey: OQLPJVRVNFGHTF-ZFXZZAOISA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of human recombinant KLK7 expressed in baculovirus-infected insect cell system using Abz-KLYSSKQ-Eddnp as substrate incubated for 5 mins prior to substrate addition by FRET assay
Measurement: IC50 = 59200 nM (pChEMBL 4.230000019073486)
Descriptors: MW 522.6, ALogP 3.9, HBA 7, HBD 2, PSA 108.11, QED 0.43
Compound (SMILES): O=C(O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIKey: VBOBVMMYZHORIY-VQKSECAYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Competitive inhibition of human recombinant KLK5 expressed in baculovirus-infected insect cell system using Abz-KLRSSKQ-Eddnp as substrate incubated for 5 mins prior to substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 614.7, ALogP 3.81, HBA 8, HBD 1, PSA 112.63, QED 0.32
Compound (SMILES): O=C(O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1)[C@H]1CCCN1C(=O)OCc1ccccc1
InChIKey: WCQXADJIYXVGOP-MRKXFKPJSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Competitive inhibition of human recombinant KLK5 expressed in baculovirus-infected insect cell system using Abz-KLRSSKQ-Eddnp as substrate incubated for 5 mins prior to substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 467.52, ALogP 3.08, HBA 7, HBD 0, PSA 83.53, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1
InChIKey: ZEDXCXXZRPRCMB-DJOAIXOZSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Competitive inhibition of human recombinant KLK5 expressed in baculovirus-infected insect cell system using Abz-KLRSSKQ-Eddnp as substrate incubated for 5 mins prior to substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 598.69, ALogP 4.27, HBA 9, HBD 2, PSA 130.65, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1
InChIKey: NRNTUCUWQCEXKS-VCILPBCZSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Competitive inhibition of human recombinant KLK5 expressed in baculovirus-infected insect cell system using Abz-KLRSSKQ-Eddnp as substrate incubated for 5 mins prior to substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 541.6, ALogP 3.31, HBA 9, HBD 1, PSA 118.62, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1
InChIKey: ODJALUHHXJGPRG-XTAUHMBVSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human recombinant KLK5 expressed in baculovirus-infected insect cell system using Abz-KLRSSKQ-Eddnp as substrate incubated for 5 mins prior to substrate addition by FRET assay
Measurement: IC50 = 53900 nM (pChEMBL 4.269999980926514)
Descriptors: MW 512.6, ALogP 2.96, HBA 7, HBD 2, PSA 104.35, QED 0.5
Compound (SMILES): CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1
InChIKey: FRKTZXLEIOJHMB-CENDIDJXSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Competitive inhibition of human recombinant KLK5 expressed in baculovirus-infected insect cell system using Abz-KLRSSKQ-Eddnp as substrate incubated for 5 mins prior to substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 466.6, ALogP 2.5, HBA 7, HBD 2, PSA 95.12, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1
InChIKey: PCNRNNDDIPEZBV-JQSCXEDISA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Competitive inhibition of human recombinant KLK5 expressed in baculovirus-infected insect cell system using Abz-KLRSSKQ-Eddnp as substrate incubated for 5 mins prior to substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 521.61, ALogP 3.47, HBA 6, HBD 3, PSA 110.91, QED 0.42
Compound (SMILES): Cc1nnc(CCCCCCCCCCn2cc(COCCOCCOCCOCCOCc3ccc(C(=O)NCCCNC(=O)OC(C)(C)C)cc3)nn2)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIKey: RBNVMUMIRAOXBX-MRLYIIMESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against CCR5 receptor in human TZM-bl cells assessed as inhibition of HIV-1 JR-FL-induced cell-cell fusion between viral envelope protein expressing human HEK293 cells to TZM-bl cells after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1175.52
Compound (SMILES): Cc1nnc(CCCCCCCCCCn2cc(COCCOCCOCCOCCOCc3ccc(C(=O)N4CCC4=O)cc3)nn2)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIKey: JAZHFXVVJSFYRR-GBEGLDLESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against CCR5 receptor in human TZM-bl cells assessed as inhibition of HIV-1 JR-FL-induced cell-cell fusion between viral envelope protein expressing human HEK293 cells to TZM-bl cells after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 1072.35
Compound (SMILES): Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)CCCCCCCCCCn1cc(COCCOCCOCCOCCOCc2ccc(C(=O)N3CCC3=O)cc2)nn1)c1ccccc1
InChIKey: NJYLYUFHIMEXIZ-SNOAMIKQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against CCR5 receptor in human TZM-bl cells assessed as inhibition of HIV-1 JR-FL-induced cell-cell fusion between viral envelope protein expressing human HEK293 cells to TZM-bl cells after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 996.31, ALogP 8.08, HBA 15, HBD 1, PSA 177.29, QED 0.03
Compound (SMILES): Cc1nnc(CCCCCCCCCCN=[N+]=[N-])n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIKey: YGWBPRKJJOXDTN-FPOPRHALSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against CCR5 receptor in human TZM-bl cells assessed as inhibition of HIV-1 JR-FL-induced cell-cell fusion between viral envelope protein expressing human HEK293 cells to TZM-bl cells after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 652.88, ALogP 8.8, HBA 6, HBD 1, PSA 111.81, QED 0.08
Compound (SMILES): Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)COCCOCCOCCN=[N+]=[N-])c1ccccc1
InChIKey: IJVTWPWKUNXIPI-OYGGZRDRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against CCR5 receptor in human TZM-bl cells assessed as inhibition of HIV-1 JR-FL-induced cell-cell fusion between viral envelope protein expressing human HEK293 cells to TZM-bl cells after 48 hrs by luciferase reporter gene assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 582.75, ALogP 4.49, HBA 9, HBD 1, PSA 139.5, QED 0.12
Compound (SMILES): Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)CCCCCCCCCCN=[N+]=[N-])c1ccccc1
InChIKey: GDLSLGZDKTYSCE-AAKDHKQZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against CCR5 receptor in human TZM-bl cells assessed as inhibition of HIV-1 JR-FL-induced cell-cell fusion between viral envelope protein expressing human HEK293 cells to TZM-bl cells after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 576.83, ALogP 7.95, HBA 6, HBD 1, PSA 111.81, QED 0.08
Compound (SMILES): Oc1cc(O)cc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: XGGJRXOHVXJAGB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-tagged full length human PI3Kalpha Y836A mutant expressed in baculovirus-infected sf9 cells after 30 mins by TR-FRET assay
Measurement: IC50 = 139.8 nM (pChEMBL 6.849999904632568)
Descriptors: MW 364.36, ALogP 2.69, HBA 8, HBD 2, PSA 104.74, QED 0.56