lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: MOSKATHMXWSZTQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Selectivity interaction (Enyzmatic assay) EUB0000601a KDR
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 851.98, ALogP 6.86, HBA 12, HBD 2, PSA 146.53, QED 0.13
Compound (SMILES): CCc1cc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: MOSKATHMXWSZTQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Selectivity interaction (Enyzmatic assay) EUB0000601a BRAF
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 851.98, ALogP 6.86, HBA 12, HBD 2, PSA 146.53, QED 0.13
Compound (SMILES): CCc1cc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: MOSKATHMXWSZTQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Selectivity interaction (Radiometric kinase assay (using 10 uM ATP)) EUB0000601a BRAF
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 851.98, ALogP 6.86, HBA 12, HBD 2, PSA 146.53, QED 0.13
Compound (SMILES): CCc1cc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: MOSKATHMXWSZTQ-UHFFFAOYSA-N
Target: Activin receptor type-2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13705
Assay: Selectivity interaction (Enyzmatic assay) EUB0000601a ACVR2B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 851.98, ALogP 6.86, HBA 12, HBD 2, PSA 146.53, QED 0.13
Compound (SMILES): CCc1cc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: MOSKATHMXWSZTQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Selectivity interaction (Enyzmatic assay) EUB0000601a TGFBR1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 851.98, ALogP 6.86, HBA 12, HBD 2, PSA 146.53, QED 0.13
Compound (SMILES): CCc1cc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: MOSKATHMXWSZTQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Selectivity interaction (Enyzmatic assay) EUB0000601a PIK3CA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 851.98, ALogP 6.86, HBA 12, HBD 2, PSA 146.53, QED 0.13
Compound (SMILES): CCc1cc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: MOSKATHMXWSZTQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Selectivity interaction (Enyzmatic assay) EUB0000601a PIK3CB
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 851.98, ALogP 6.86, HBA 12, HBD 2, PSA 146.53, QED 0.13
Compound (SMILES): CCc1cc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: MOSKATHMXWSZTQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Selectivity interaction (Enyzmatic assay) EUB0000601a PIK3CD
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 851.98, ALogP 6.86, HBA 12, HBD 2, PSA 146.53, QED 0.13
Compound (SMILES): CCc1cc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: MOSKATHMXWSZTQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Selectivity interaction (Enyzmatic assay) EUB0000601a PIK3CG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 851.98, ALogP 6.86, HBA 12, HBD 2, PSA 146.53, QED 0.13
Compound (SMILES): CCc1cc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: MOSKATHMXWSZTQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Selectivity interaction (Enyzmatic assay) EUB0000601a ROCK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 851.98, ALogP 6.86, HBA 12, HBD 2, PSA 146.53, QED 0.13
Compound (SMILES): CCc1cc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: MOSKATHMXWSZTQ-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Selectivity interaction (Enyzmatic assay) EUB0000601a PRKCE
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 851.98, ALogP 6.86, HBA 12, HBD 2, PSA 146.53, QED 0.13
Compound (SMILES): CCc1cc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: MOSKATHMXWSZTQ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Selectivity interaction (Enyzmatic assay) EUB0000601a PRKCQ
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 851.98, ALogP 6.86, HBA 12, HBD 2, PSA 146.53, QED 0.13
Compound (SMILES): CCc1cc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: MOSKATHMXWSZTQ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75676
Assay: Selectivity interaction (KinaseProfiler screening (Millipore, enzymatic assay)) EUB0000601a RPS6KA4
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 851.98, ALogP 6.86, HBA 12, HBD 2, PSA 146.53, QED 0.13
Compound (SMILES): CCc1cc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: MOSKATHMXWSZTQ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Selectivity interaction (Enyzmatic assay) EUB0000601a RPS6KB1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 851.98, ALogP 6.86, HBA 12, HBD 2, PSA 146.53, QED 0.13
Compound (SMILES): CCc1cc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: MOSKATHMXWSZTQ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Selectivity interaction (Enyzmatic assay) EUB0000601a RPS6KA1
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 851.98, ALogP 6.86, HBA 12, HBD 2, PSA 146.53, QED 0.13
Compound (SMILES): CCc1cc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: MOSKATHMXWSZTQ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR in human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 9337.8 nM (pChEMBL 5.03000020980835)
Descriptors: MW 851.98, ALogP 6.86, HBA 12, HBD 2, PSA 146.53, QED 0.13
Compound (SMILES): CCc1cc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: MOSKATHMXWSZTQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R in human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 9337.8 nM (pChEMBL 5.03000020980835)
Descriptors: MW 851.98, ALogP 6.86, HBA 12, HBD 2, PSA 146.53, QED 0.13
Compound (SMILES): CCc1cc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: MOSKATHMXWSZTQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R in bortezomib Resistant human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 851.98, ALogP 6.86, HBA 12, HBD 2, PSA 146.53, QED 0.13
Compound (SMILES): CCc1cc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: MOSKATHMXWSZTQ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR in bortezomib Resistant human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 851.98, ALogP 6.86, HBA 12, HBD 2, PSA 146.53, QED 0.13
Compound (SMILES): CCc1cc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: MOSKATHMXWSZTQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R in Melphalan Resistant human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 851.98, ALogP 6.86, HBA 12, HBD 2, PSA 146.53, QED 0.13
Compound (SMILES): CCc1cc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: MOSKATHMXWSZTQ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR in Melphalan Resistant human RPMI-8226 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 851.98, ALogP 6.86, HBA 12, HBD 2, PSA 146.53, QED 0.13
Compound (SMILES): CCc1cc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: MOSKATHMXWSZTQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R in human ANBL-6 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 851.98, ALogP 6.86, HBA 12, HBD 2, PSA 146.53, QED 0.13
Compound (SMILES): CCc1cc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: MOSKATHMXWSZTQ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR in human ANBL-6 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 851.98, ALogP 6.86, HBA 12, HBD 2, PSA 146.53, QED 0.13
Compound (SMILES): CCc1cc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: MOSKATHMXWSZTQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R in human bortezomib-resistant ANBL6 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 851.98, ALogP 6.86, HBA 12, HBD 2, PSA 146.53, QED 0.13
Compound (SMILES): CCc1cc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: MOSKATHMXWSZTQ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR in human bortezomib-resistant ANBL6 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 851.98, ALogP 6.86, HBA 12, HBD 2, PSA 146.53, QED 0.13
Compound (SMILES): CCc1cc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: MOSKATHMXWSZTQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R in human U-266 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 851.98, ALogP 6.86, HBA 12, HBD 2, PSA 146.53, QED 0.13
Compound (SMILES): CCc1cc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: MOSKATHMXWSZTQ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR in human U-266 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 851.98, ALogP 6.86, HBA 12, HBD 2, PSA 146.53, QED 0.13
Compound (SMILES): COc1cc(O)ccc1-c1ccc2c(-c3nc4c(N5CCN(C)CC5)cccc4[nH]3)n[nH]c2c1
InChIKey: RQXOBAMSPDGWSL-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D3 expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by gamma32P-ATP based scintillation counting analysis
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 454.53, ALogP 4.24, HBA 6, HBD 3, PSA 93.3, QED 0.38
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(C(=O)OCC)ncn1-2
InChIKey: ZSEDMNMFODMQRD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]-flunitrazepam from human GABAA alpha3beta3gamma2 expressed in HEK293T cells by liquid scintillation counting method
Measurement: Ki = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 356.39, ALogP 2.78, HBA 6, HBD 0, PSA 69.37, QED 0.53
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nnc(C)n1-2
InChIKey: LOZNAQDBHKVLRN-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 332.79, ALogP 3.56, HBA 4, HBD 0, PSA 43.07, QED 0.64
Compound (SMILES): COc1cc(O)ccc1-c1ccc2c(-c3nc4c(N5CCN(C)CC5)cccc4[nH]3)n[nH]c2c1
InChIKey: RQXOBAMSPDGWSL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human GST-tagged CDK4/cyclin D1 expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by gamma32P-ATP based scintillation counting analysis
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 454.53, ALogP 4.24, HBA 6, HBD 3, PSA 93.3, QED 0.38
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(C(=O)OCC)ncn1-2
InChIKey: ZSEDMNMFODMQRD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-flunitrazepam from human GABAA alpha5beta3gamma2 expressed in HEK293T cells by liquid scintillation counting method
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 356.39, ALogP 2.78, HBA 6, HBD 0, PSA 69.37, QED 0.53
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=O)s3)c2cc1OC
InChIKey: JSKUWFIZUALZLX-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.46, ALogP 4.8, HBA 7, HBD 1, PSA 88.6, QED 0.41
Compound (SMILES): O=C(Nc1ccc2oc(=O)ccc2c1)c1ccc(-c2cccc(Cl)c2)o1
InChIKey: ULOPTMHLYHSKIY-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.77, ALogP 4.96, HBA 4, HBD 1, PSA 72.45, QED 0.52
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c(C(N)=O)c(O)cc(O)c3[C@]2(C)C1=O
InChIKey: GEWLYFZWVLXQME-MRXNPFEDSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/Cyclin A using ATP and Ulight-CFFKNIVTPRTPPPSQGK-amide as substrate after 30 mins by LANCE assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 331.28, ALogP 0.71, HBA 7, HBD 4, PSA 147.15, QED 0.58
Compound (SMILES): O=C(Nc1ccc2oc(=O)ccc2c1)c1ccc(-c2cccc(Cl)c2)o1
InChIKey: ULOPTMHLYHSKIY-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 6770 nM (pChEMBL 5.170000076293945)
Descriptors: MW 365.77, ALogP 4.96, HBA 4, HBD 1, PSA 72.45, QED 0.52
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c(C(N)=O)c(O)cc(O)c3[C@]2(C)C1=O
InChIKey: GEWLYFZWVLXQME-MRXNPFEDSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5/p25
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 331.28, ALogP 0.71, HBA 7, HBD 4, PSA 147.15, QED 0.58
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c(C(N)=O)c(O)cc(O)c3[C@]2(C)C1=O
InChIKey: GEWLYFZWVLXQME-MRXNPFEDSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human CDK9/CyclinT using Ulight-CFFKNIVTPRTPPPSQGK-amide as substrate after 90 mins by LANCE assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 331.28, ALogP 0.71, HBA 7, HBD 4, PSA 147.15, QED 0.58
Compound (SMILES): CCc1cc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: MOSKATHMXWSZTQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Selectivity interaction (Enyzmatic assay) EUB0000601a CDK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 851.98, ALogP 6.86, HBA 12, HBD 2, PSA 146.53, QED 0.13
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(C(=O)OCC)ncn1-2
InChIKey: ZSEDMNMFODMQRD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-flunitrazepam from human GABAA alpha3beta3gamma2 expressed in HEK293T cells by liquid scintillation counting method
Measurement: Ki = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 356.39, ALogP 2.78, HBA 6, HBD 0, PSA 69.37, QED 0.53
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nnc(C)n1-2
InChIKey: LOZNAQDBHKVLRN-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 332.79, ALogP 3.56, HBA 4, HBD 0, PSA 43.07, QED 0.64
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(C(=O)OCC)ncn1-2
InChIKey: ZSEDMNMFODMQRD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]-flunitrazepam from human GABAA alpha5beta3gamma2 expressed in HEK293T cells by liquid scintillation counting method
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 356.39, ALogP 2.78, HBA 6, HBD 0, PSA 69.37, QED 0.53
Compound (SMILES): CCc1cc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: MOSKATHMXWSZTQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Selectivity interaction (Enyzmatic assay) EUB0000601a CDK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 851.98, ALogP 6.86, HBA 12, HBD 2, PSA 146.53, QED 0.13
Compound (SMILES): CC(C)(C)CC(=O)N1C[C@H](OCC(=O)NC[C@H](NC(=O)C2(C)CCCCC2)C(=O)O)C[C@H]1CNc1ccccn1
InChIKey: SMNXQFKEUFRQPU-BDTNDASRSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of integrin alpha-5-beta-1 receptor by ELISA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 559.71, ALogP 2.57, HBA 7, HBD 4, PSA 149.96, QED 0.31
Compound (SMILES): Cc1cc(C)c(C(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)CC(C)(C)C)C2)C(=O)O)c(C)c1
InChIKey: AZJYXUVHLYXCJY-VXNXHJTFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of integrin alpha-5-beta-1 receptor by ELISA
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 581.71, ALogP 2.84, HBA 7, HBD 4, PSA 149.96, QED 0.3
Compound (SMILES): CC1(C(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)CCCCC1
InChIKey: UZVROHMMUDQAOJ-GVAUOCQISA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of integrin alpha-5-beta-1 receptor by ELISA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 595.7, ALogP 2.95, HBA 8, HBD 4, PSA 159.19, QED 0.27
Compound (SMILES): Cc1cc(C)c(C(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1
InChIKey: ZJQXQBNPHQGXKR-VJGNERBWSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of integrin alpha-5-beta-1 receptor by ELISA
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 617.7, ALogP 3.21, HBA 8, HBD 4, PSA 159.19, QED 0.23
Compound (SMILES): O=C(CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)NC[C@H](NC(=O)c1ccccc1)C(=O)O
InChIKey: VFVGVPLUVIXFKU-GVAUOCQISA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of integrin alpha-5-beta-1 receptor by ELISA
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 575.62, ALogP 2.29, HBA 8, HBD 4, PSA 159.19, QED 0.24
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1
InChIKey: OURYZIAAXSSBIO-VJGNERBWSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of integrin alpha-5-beta-1 receptor by ELISA
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 653.76, ALogP 2.76, HBA 9, HBD 4, PSA 176.26, QED 0.2
Compound (SMILES): COC(=O)N1C[C@H](OCC(=O)NC[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C(=O)O)C[C@H]1CNc1ccccn1
InChIKey: WKXPTLWKGRAHCK-HBMCJLEFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of integrin alpha-5-beta-1 receptor by ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 577.66, ALogP 1.19, HBA 9, HBD 4, PSA 176.26, QED 0.29
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)CC(C)(C)C)C2)C(=O)O)c(C)c1
InChIKey: PJJWGMOYKFOUPO-VXNXHJTFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of integrin alpha-5-beta-1 receptor by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 617.77, ALogP 2.39, HBA 8, HBD 4, PSA 167.03, QED 0.26
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)CCc3ccccc3)C2)C(=O)O)c(C)c1
InChIKey: HNKFTNWKBPAXKF-IARZGTGTSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of integrin alpha-5-beta-1 receptor by ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 651.79, ALogP 2.59, HBA 8, HBD 4, PSA 167.03, QED 0.19
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(CCCc3ccccc3)C2)C(=O)O)c(C)c1
InChIKey: JQEZMOGAXNWFSH-NHKHRBQYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of integrin alpha-5-beta-1 receptor by ELISA
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 637.8, ALogP 3.06, HBA 8, HBD 4, PSA 149.96, QED 0.19
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@H]2CN[C@H](CNc3ccccn3)C2)C(=O)O)c(C)c1
InChIKey: QHCIXBBIFMPYIS-ZCNNSNEGSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of integrin alpha-5-beta-1 receptor by ELISA
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 519.62, ALogP 0.71, HBA 8, HBD 5, PSA 158.75, QED 0.27
Compound (SMILES): COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)CN2C(=O)OCc2ccccc2)c1
InChIKey: CGSLGBRMSMBNMX-ITHJLQSDSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of integrin alpha-5-beta-1 receptor by ELISA
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 683.78, ALogP 2.77, HBA 10, HBD 4, PSA 185.49, QED 0.18
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3cc(Cl)ccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1
InChIKey: DLORZJRWPLTLNY-VJGNERBWSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of integrin alpha-5-beta-1 receptor by ELISA
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 688.2, ALogP 3.42, HBA 9, HBD 4, PSA 176.26, QED 0.2
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3cccc(C)n3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1
InChIKey: BNEDPHPIEQKOBX-IARZGTGTSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of integrin alpha-5-beta-1 receptor by ELISA
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 667.78, ALogP 3.07, HBA 9, HBD 4, PSA 176.26, QED 0.2
Compound (SMILES): O=C(CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O
InChIKey: QYOKHKZTOCBBQY-ARNLJNQMSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of integrin alpha-5-beta-1 receptor by ELISA
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 611.68, ALogP 1.84, HBA 9, HBD 4, PSA 176.26, QED 0.21
Compound (SMILES): COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NC(=O)c3c(C)cc(C)cc3C)C(=O)O)CN2C(=O)OCc2ccccc2)c1
InChIKey: LMTFGZLYPXNJRU-ITHJLQSDSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of integrin alpha-5-beta-1 receptor by ELISA
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 647.73, ALogP 3.22, HBA 9, HBD 4, PSA 168.42, QED 0.2
Compound (SMILES): COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)CN2C(=O)CC(C)(C)C)c1
InChIKey: XLANGJRVQABTFO-CAOCKLPOSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of integrin alpha-5-beta-1 receptor by ELISA
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 647.8, ALogP 2.4, HBA 9, HBD 4, PSA 176.26, QED 0.24
Compound (SMILES): COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NC(=O)c3c(C)cc(C)cc3C)C(=O)O)CN2C(=O)CC(C)(C)C)c1
InChIKey: ZWFUXTUZVCZUMC-CAOCKLPOSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of integrin alpha-5-beta-1 receptor by ELISA
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 611.74, ALogP 2.85, HBA 8, HBD 4, PSA 159.19, QED 0.27
Compound (SMILES): COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NC(=O)C3(C)CCCCC3)C(=O)O)CN2C(=O)OCc2ccccc2)c1
InChIKey: IPSRDFZOWABPRU-DMDYGQEQSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of integrin alpha-5-beta-1 receptor by ELISA
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 625.72, ALogP 2.95, HBA 9, HBD 4, PSA 168.42, QED 0.24
Compound (SMILES): COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NC(=O)C3(C)CCCCC3)C(=O)O)CN2C(=O)CC(C)(C)C)c1
InChIKey: LTEAZKWKEALJQD-WWNPGLIZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to human integrin alpha5beta1 extracellular domain incubated for 1 hr by competitive ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 589.73, ALogP 2.58, HBA 8, HBD 4, PSA 159.19, QED 0.27
Compound (SMILES): Fc1ccc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)cn1
InChIKey: GUMDMUQIPWJZQD-RBSFLKMASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from alpha4beta2 nAChR in rat cerebral cortex homogenates after 4 hrs by liquid scintillation counting
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 269.32, ALogP 2.89, HBA 3, HBD 1, PSA 37.81, QED 0.85
Compound (SMILES): C1=C2CN3CC[C@@H]4[C@@H]5[C@H]([C@@H](OC1)N1c6ccccc6[C@@]67CCN8CC9=CCO[C@H]([C@@H]([C@H]16)[C@H]9C[C@H]87)N5c1ccccc1)[C@H]2C[C@@H]43
InChIKey: VDEOWAISRHKINC-MPCDFULNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-2 nAChR in HEK293 cell line
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 586.78, ALogP 4.63, HBA 6, HBD 0, PSA 31.42, QED 0.45
Compound (SMILES): C[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CC[N+]5(C)CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@@H]35)N4c1ccccc1.[I-].[I-]
InChIKey: VJSCAPXAYUYCDD-MBOLQDAKSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-2 nAChR in HEK293 cell line
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 616.85, ALogP 4.92, HBA 4, HBD 0, PSA 24.94, QED 0.34
Compound (SMILES): C=CC[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CCN5CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@H]53)N4c1ccccc1.[Br-]
InChIKey: FPNPHDMTUDVXEY-ITAXXUCMSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-2 nAChR in HEK293 cell line
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 627.85, ALogP 5.33, HBA 5, HBD 0, PSA 28.18, QED 0.34
Compound (SMILES): C=CC[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CC[N+]5(CC=C)CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@@H]35)N4c1ccccc1.[Br-].[Br-]
InChIKey: FUSIITLPTACWMA-XYRKINJJSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-2 nAChR in HEK293 cell line
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 668.93, ALogP 6.03, HBA 4, HBD 0, PSA 24.94, QED 0.29
Compound (SMILES): C/C=C/C[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CC[N+]5(C/C=C/C)CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@@H]35)N4c1ccccc1.[Br-].[Br-]
InChIKey: RATRRVRGHOXNQU-USTOHRNASA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-2 nAChR in HEK293 cell line
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 696.98, ALogP 6.81, HBA 4, HBD 0, PSA 24.94, QED 0.25
Compound (SMILES): CC(=O)OCC[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CC[N+]5(CCOC(C)=O)CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@@H]35)N4c1ccccc1.[Br-].[Br-]
InChIKey: UKZPDTRKIBHQLP-JKBBQUHLSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-2 nAChR in HEK293 cell line
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 760.98, ALogP 4.79, HBA 8, HBD 0, PSA 77.54, QED 0.23
Compound (SMILES): C1=CC([N+]23CC[C@@H]4[C@@H]5[C@@H]6[C@@H](OCC=C(C2)[C@@H]6C[C@@H]43)N2c3ccccc3[C@@]34CC[N+]6(C7C=CCCC7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)CCC1.[Br-].[Br-]
InChIKey: MBYMMLFMGIPHJE-CGYIOGRBSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-2 nAChR in HEK293 cell line
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 749.06, ALogP 7.88, HBA 4, HBD 0, PSA 24.94, QED 0.24
Compound (SMILES): C1=C2C[N+]3(Cc4ccccc4)CC[C@@H]4[C@@H]5[C@H]([C@@H](OC1)N1c6ccccc6[C@@]67CC[N+]8(Cc9ccccc9)CC9=CCO[C@H]([C@@H]([C@H]16)[C@H]9C[C@@H]78)N5c1ccccc1)[C@H]2C[C@@H]43.[Br-].[Br-]
InChIKey: RYIMMAUZEHWVRP-JJDXUFKPSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-2 nAChR in HEK293 cell line
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 769.05, ALogP 8.06, HBA 4, HBD 0, PSA 24.94, QED 0.15
Compound (SMILES): COc1ccc(C[N+]23CC[C@@H]4[C@@H]5[C@@H]6[C@@H](OCC=C(C2)[C@@H]6C[C@@H]43)N2c3ccccc3[C@@]34CC[N+]6(Cc7ccc(OC)c(OC)c7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)cc1OC.[Cl-].[Cl-]
InChIKey: MMIPHEFKLSFNNB-MWGLOKQDSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-2 nAChR in HEK293 cell line
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 889.15, ALogP 8.1, HBA 8, HBD 0, PSA 61.86, QED 0.12
Compound (SMILES): Brc1ccc(C[N+]23CC[C@@H]4[C@@H]5[C@@H]6[C@@H](OCC=C(C2)[C@@H]6C[C@@H]43)N2c3ccccc3[C@@]34CC[N+]6(Cc7ccc(Br)cc7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)cc1.[Br-].[Br-]
InChIKey: PYVYQZKNFYHFNG-XSHQRCBMSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-2 nAChR in HEK293 cell line
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 926.84, ALogP 9.59, HBA 4, HBD 0, PSA 24.94, QED 0.15
Compound (SMILES): O=[N+]([O-])c1ccc(C[N+]23CC[C@@H]4[C@@H]5[C@@H]6[C@@H](OCC=C(C2)[C@@H]6C[C@@H]43)N2c3ccccc3[C@@]34CC[N+]6(Cc7ccc([N+](=O)[O-])cc7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)cc1.[Br-].[Br-]
InChIKey: HCPLJHRNFWGIEM-XSHQRCBMSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-2 nAChR in HEK293 cell line
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 859.04, ALogP 7.88, HBA 8, HBD 0, PSA 111.22, QED 0.08
Compound (SMILES): OC/C=C1/CN2CC[C@H]3[C@@H]2C[C@@H]1/C1=C/N2c4ccccc4[C@@]45CCN6CC7=CCO[C@H]([C@@H]([C@H]24)[C@H]7C[C@H]65)N(c2ccccc2)[C@@H]13
InChIKey: VVWIDIIMLHNFOH-SBUQLOQDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-2 nAChR in HEK293 cell line
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 586.78, ALogP 4.54, HBA 6, HBD 1, PSA 42.42, QED 0.52
Compound (SMILES): C[N+]12CC[C@@H]3[C@@H]4/C(=C\N5c6ccccc6[C@@]67CC[N+]8(C)CC9=CCO[C@H]([C@@H]([C@H]56)[C@H]9C[C@@H]78)N4c4ccccc4)[C@@H](C[C@@H]31)/C(=C\CO)C2.[I-].[I-]
InChIKey: SJGFHXJCUGAPEE-FSEYQHDASA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-2 nAChR in HEK293 cell line
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 616.85, ALogP 4.82, HBA 4, HBD 1, PSA 35.94, QED 0.39
Compound (SMILES): OC/C=C1/C[N+]2(C3C=CCCC3)CC[C@@H]3[C@@H]4/C(=C\N5c6ccccc6[C@@]67CC[N+]8(C9C=CCCC9)CC9=CCO[C@H]([C@@H]([C@H]56)[C@H]9C[C@@H]78)N4c4ccccc4)[C@H]1C[C@@H]32.[Br-].[Br-]
InChIKey: HIKALAMHAXPLDW-RCCNGQCQSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-2 nAChR in HEK293 cell line
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 749.06, ALogP 7.78, HBA 4, HBD 1, PSA 35.94, QED 0.26
Compound (SMILES): COc1ccc(C[N+]23CC[C@@H]4[C@@H]5/C(=C\N6c7ccccc7[C@@]78CC[N+]9(Cc%10ccc(OC)c(OC)c%10)CC%10=CCO[C@H]([C@@H]([C@H]67)[C@H]%10C[C@@H]89)N5c5ccccc5)[C@@H](C[C@@H]42)/C(=C\CO)C3)cc1OC.[Cl-].[Cl-]
InChIKey: SSDBSZARTBSRRD-KTQKYGKGSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-2 nAChR in HEK293 cell line
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 889.15, ALogP 8, HBA 8, HBD 1, PSA 72.86, QED 0.13
Compound (SMILES): O=[N+]([O-])c1ccc(C[N+]23CCC4[C@@H]5/C(=C\N6c7ccccc7[C@@]78CC[N+]9(Cc%10ccc([N+](=O)[O-])cc%10)CC%10=CCO[C@H]([C@@H]([C@H]67)[C@H]%10C[C@@H]89)N5c5ccccc5)[C@@H](C[C@@H]42)/C(=C\CO)C3)cc1.[Br-].[Br-]
InChIKey: JKQCYYLFNPUCJQ-WZHDNETFSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-2 nAChR in HEK293 cell line
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 859.04, ALogP 7.78, HBA 8, HBD 1, PSA 122.22, QED 0.08
Compound (SMILES): C[N+](C)(Cc1ccc([N+](=O)[O-])cc1)Cc1c2n(c3ccccc13)Cc1c(C[N+](C)(C)Cc3ccc([N+](=O)[O-])cc3)c3ccccc3n1C2.[Br-].[Br-]
InChIKey: AKEMSLQKCWUTEN-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-2 nAChR in HEK293 cell line
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 644.78, ALogP 7.38, HBA 6, HBD 0, PSA 96.14, QED 0.09
Compound (SMILES): C[N+]12CCC34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N+]8(C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69.[Cl-].[Cl-]
InChIKey: UAMHUVZCGJSLHZ-ICRMOYGQSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-2 nAChR in HEK293 cell line
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 614.83, ALogP 4.36, HBA 4, HBD 2, PSA 46.94, QED 0.39
Compound (SMILES): CC(C)(C)CC(=O)N1C[C@H](OCC(=O)NC[C@H](NC(=O)C2(C)CCCCC2)C(=O)O)C[C@H]1CNc1ccccn1
InChIKey: SMNXQFKEUFRQPU-BDTNDASRSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alpha-V-beta-3 receptor by ELISA
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 559.71, ALogP 2.57, HBA 7, HBD 4, PSA 149.96, QED 0.31
Compound (SMILES): Cc1cc(C)c(C(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)CC(C)(C)C)C2)C(=O)O)c(C)c1
InChIKey: AZJYXUVHLYXCJY-VXNXHJTFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alpha-V-beta-3 receptor by ELISA
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 581.71, ALogP 2.84, HBA 7, HBD 4, PSA 149.96, QED 0.3
Compound (SMILES): CC1(C(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)CCCCC1
InChIKey: UZVROHMMUDQAOJ-GVAUOCQISA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alpha-V-beta-3 receptor by ELISA
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 595.7, ALogP 2.95, HBA 8, HBD 4, PSA 159.19, QED 0.27
Compound (SMILES): Cc1cc(C)c(C(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1
InChIKey: ZJQXQBNPHQGXKR-VJGNERBWSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alpha-V-beta-3 receptor by ELISA
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 617.7, ALogP 3.21, HBA 8, HBD 4, PSA 159.19, QED 0.23
Compound (SMILES): O=C(CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)NC[C@H](NC(=O)c1ccccc1)C(=O)O
InChIKey: VFVGVPLUVIXFKU-GVAUOCQISA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alpha-V-beta-3 receptor by ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 575.62, ALogP 2.29, HBA 8, HBD 4, PSA 159.19, QED 0.24
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1
InChIKey: OURYZIAAXSSBIO-VJGNERBWSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alpha-V-beta-3 receptor by ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 653.76, ALogP 2.76, HBA 9, HBD 4, PSA 176.26, QED 0.2
Compound (SMILES): COC(=O)N1C[C@H](OCC(=O)NC[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C(=O)O)C[C@H]1CNc1ccccn1
InChIKey: WKXPTLWKGRAHCK-HBMCJLEFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alpha-V-beta-3 receptor by ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 577.66, ALogP 1.19, HBA 9, HBD 4, PSA 176.26, QED 0.29
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)CC(C)(C)C)C2)C(=O)O)c(C)c1
InChIKey: PJJWGMOYKFOUPO-VXNXHJTFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alpha-V-beta-3 receptor by ELISA
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 617.77, ALogP 2.39, HBA 8, HBD 4, PSA 167.03, QED 0.26
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)CCc3ccccc3)C2)C(=O)O)c(C)c1
InChIKey: HNKFTNWKBPAXKF-IARZGTGTSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alpha-V-beta-3 receptor by ELISA
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 651.79, ALogP 2.59, HBA 8, HBD 4, PSA 167.03, QED 0.19
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(CCCc3ccccc3)C2)C(=O)O)c(C)c1
InChIKey: JQEZMOGAXNWFSH-NHKHRBQYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to human integrin alpha5beta1 extracellular domain incubated for 1 hr by competitive ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 637.8, ALogP 3.06, HBA 8, HBD 4, PSA 149.96, QED 0.19
Compound (SMILES): COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)CN2C(=O)OCc2ccccc2)c1
InChIKey: CGSLGBRMSMBNMX-ITHJLQSDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alpha-V-beta-3 receptor by ELISA
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 683.78, ALogP 2.77, HBA 10, HBD 4, PSA 185.49, QED 0.18
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3cccc(C)n3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1
InChIKey: BNEDPHPIEQKOBX-IARZGTGTSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alpha-V-beta-3 receptor by ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 667.78, ALogP 3.07, HBA 9, HBD 4, PSA 176.26, QED 0.2
Compound (SMILES): O=C(CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O
InChIKey: QYOKHKZTOCBBQY-ARNLJNQMSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alpha-V-beta-3 receptor by ELISA
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 611.68, ALogP 1.84, HBA 9, HBD 4, PSA 176.26, QED 0.21
Compound (SMILES): COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NC(=O)c3c(C)cc(C)cc3C)C(=O)O)CN2C(=O)OCc2ccccc2)c1
InChIKey: LMTFGZLYPXNJRU-ITHJLQSDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alpha-V-beta-3 receptor by ELISA
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 647.73, ALogP 3.22, HBA 9, HBD 4, PSA 168.42, QED 0.2
Compound (SMILES): COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)CN2C(=O)CC(C)(C)C)c1
InChIKey: XLANGJRVQABTFO-CAOCKLPOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alpha-V-beta-3 receptor by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 647.8, ALogP 2.4, HBA 9, HBD 4, PSA 176.26, QED 0.24
Compound (SMILES): COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NC(=O)c3c(C)cc(C)cc3C)C(=O)O)CN2C(=O)CC(C)(C)C)c1
InChIKey: ZWFUXTUZVCZUMC-CAOCKLPOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alpha-V-beta-3 receptor by ELISA
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 611.74, ALogP 2.85, HBA 8, HBD 4, PSA 159.19, QED 0.27
Compound (SMILES): COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NC(=O)C3(C)CCCCC3)C(=O)O)CN2C(=O)OCc2ccccc2)c1
InChIKey: IPSRDFZOWABPRU-DMDYGQEQSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alpha-V-beta-3 receptor by ELISA
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 625.72, ALogP 2.95, HBA 9, HBD 4, PSA 168.42, QED 0.24
Compound (SMILES): COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NC(=O)C3(C)CCCCC3)C(=O)O)CN2C(=O)CC(C)(C)C)c1
InChIKey: LTEAZKWKEALJQD-WWNPGLIZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of integrin alpha-5-beta-1 receptor by ELISA
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 589.73, ALogP 2.58, HBA 8, HBD 4, PSA 159.19, QED 0.27
Compound (SMILES): Fc1ccc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)cn1
InChIKey: GUMDMUQIPWJZQD-RBSFLKMASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced mean current response by two-electrode voltage clamp electrophysiology assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 269.32, ALogP 2.89, HBA 3, HBD 1, PSA 37.81, QED 0.85
Compound (SMILES): CC(C)(C)CC(=O)N1C[C@H](OCC(=O)NC[C@H](NC(=O)C2(C)CCCCC2)C(=O)O)C[C@H]1CNc1ccccn1
InChIKey: SMNXQFKEUFRQPU-BDTNDASRSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-V-beta-5 receptor by ELISA
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 559.71, ALogP 2.57, HBA 7, HBD 4, PSA 149.96, QED 0.31
Compound (SMILES): Cc1cc(C)c(C(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)CC(C)(C)C)C2)C(=O)O)c(C)c1
InChIKey: AZJYXUVHLYXCJY-VXNXHJTFSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-V-beta-5 receptor by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 581.71, ALogP 2.84, HBA 7, HBD 4, PSA 149.96, QED 0.3
Compound (SMILES): CC1(C(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)CCCCC1
InChIKey: UZVROHMMUDQAOJ-GVAUOCQISA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-V-beta-5 receptor by ELISA
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 595.7, ALogP 2.95, HBA 8, HBD 4, PSA 159.19, QED 0.27
Compound (SMILES): Cc1cc(C)c(C(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1
InChIKey: ZJQXQBNPHQGXKR-VJGNERBWSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-V-beta-5 receptor by ELISA
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 617.7, ALogP 3.21, HBA 8, HBD 4, PSA 159.19, QED 0.23