lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: KTUFNOKKBVMGRW-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type NPM/ALK kinase activity in BaF3 cells by radioenzymatic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 493.62, ALogP 4.59, HBA 7, HBD 2, PSA 86.28, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: KTUFNOKKBVMGRW-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM/ALK L256T mutant kinase activity in BaF3 cells by radioenzymatic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.62, ALogP 4.59, HBA 7, HBD 2, PSA 86.28, QED 0.39
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#CC[Si](C)(C)C)ccc1-2
InChIKey: XJECKSDPJANHEM-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 395.54
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: YTUMMZANIYQNOM-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 337.38, ALogP 2.39, HBA 5, HBD 0, PSA 64.43, QED 0.59
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(CC)ccc1-2
InChIKey: HCJVWLPVQMYLOI-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 313.36, ALogP 2.2, HBA 5, HBD 0, PSA 64.43, QED 0.81
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(C#C[Si](C)(C)C)cc2C1=O
InChIKey: NGWYCOVARFKQDW-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 142.6 nM (pChEMBL 6.849999904632568)
Descriptors: MW 409.56
Compound (SMILES): CC#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: PSDFROGPPFTBND-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 323.35, ALogP 2.01, HBA 5, HBD 0, PSA 64.43, QED 0.63
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: GZGLGVQROXSNSN-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 141.9 nM (pChEMBL 6.849999904632568)
Descriptors: MW 381.51
Compound (SMILES): C=C=Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: LJRIFLWERUHAIZ-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 323.35, ALogP 2.43, HBA 5, HBD 0, PSA 64.43, QED 0.64
Compound (SMILES): CCc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: ULDBOWIRGDMZPF-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 341.41, ALogP 2.98, HBA 5, HBD 0, PSA 64.43, QED 0.79
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#CC[Si](C)(C)C)ccc1-2
InChIKey: XJECKSDPJANHEM-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-6-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 395.54
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: YTUMMZANIYQNOM-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-6-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 337.38, ALogP 2.39, HBA 5, HBD 0, PSA 64.43, QED 0.59
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(CC)ccc1-2
InChIKey: HCJVWLPVQMYLOI-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-6-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 313.36, ALogP 2.2, HBA 5, HBD 0, PSA 64.43, QED 0.81
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(C#C[Si](C)(C)C)cc2C1=O
InChIKey: NGWYCOVARFKQDW-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 409.56
Compound (SMILES): CC#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: PSDFROGPPFTBND-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-6-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 323.35, ALogP 2.01, HBA 5, HBD 0, PSA 64.43, QED 0.63
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: GZGLGVQROXSNSN-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 198.4 nM (pChEMBL 6.699999809265137)
Descriptors: MW 381.51
Compound (SMILES): C=C=Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: LJRIFLWERUHAIZ-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-6-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 44.3 nM (pChEMBL 7.349999904632568)
Descriptors: MW 323.35, ALogP 2.43, HBA 5, HBD 0, PSA 64.43, QED 0.64
Compound (SMILES): CCc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: ULDBOWIRGDMZPF-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-6-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 341.41, ALogP 2.98, HBA 5, HBD 0, PSA 64.43, QED 0.79
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(C#C[Si](C)(C)C)cc2C1=O
InChIKey: NGWYCOVARFKQDW-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-6-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 58.6 nM (pChEMBL 7.230000019073486)
Descriptors: MW 409.56
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: GZGLGVQROXSNSN-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-6-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 113.7 nM (pChEMBL 6.940000057220459)
Descriptors: MW 381.51
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CCc2ccc(N3CCNCC3)cc2C1=O)c1cccnc1
InChIKey: SUTFGPKMGSBIER-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of aggregation of human gel-filtered platelets measured by light transmittance method at 37 degrees C.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 437.5, ALogP 0.82, HBA 6, HBD 3, PSA 114.87, QED 0.59
Compound (SMILES): C#C[C@H](CC(=O)O)NC(=O)CN1CCc2ccc(N3CCNCC3)cc2C1=O
InChIKey: QTVKUFZTCJLGEJ-OAHLLOKOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of gel filtered platelet aggregation induced by ADP.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 384.44, ALogP -0.31, HBA 5, HBD 3, PSA 101.98, QED 0.58
Compound (SMILES): C#C[C@H](CC(=O)O)NC(=O)CN1CCC[C@@H](CCC2CCNCC2)C1=O
InChIKey: KTHYBTKKKGIYPR-JKSUJKDBSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of aggregation of human gel-filtered platelets measured by light transmittance method at 37 degrees C.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 363.46, ALogP 0.6, HBA 4, HBD 3, PSA 98.74, QED 0.55
Compound (SMILES): O=C(O)CCNC(=O)CN1CCc2ccc(N3CCNCC3)cc2C1=O
InChIKey: FVVIYCWJVVNTPI-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of aggregation of human gel-filtered platelets measured by light transmittance method at 37 degrees C.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 360.41, ALogP -0.31, HBA 5, HBD 3, PSA 101.98, QED 0.64
Compound (SMILES): C#CC(CCCN1CCC[C@@H](CCC2CCNCC2)C1=O)CC(=O)O
InChIKey: KQRSYIYBILSZCZ-DAFXYXGESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of aggregation of human gel-filtered platelets measured by light transmittance method at 37 degrees C.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 348.49, ALogP 2.51, HBA 3, HBD 2, PSA 69.64, QED 0.63
Compound (SMILES): C#CC(CC(=O)O)NC(=O)CN(C(=O)c1cccc(C2CCNCC2)c1)C1CC1
InChIKey: NDJZSISKTPMXEV-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of aggregation of human gel-filtered platelets measured by light transmittance method at 37 degrees C.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 397.48, ALogP 1.35, HBA 4, HBD 3, PSA 98.74, QED 0.58
Compound (SMILES): O=C(CN1CCc2ccc(N3CCNCC3)cc2C1=O)NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O
InChIKey: CSICLXCUTLXRPU-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of aggregation of human gel-filtered platelets measured by light transmittance method at 37 degrees C.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 515.59, ALogP -0.36, HBA 7, HBD 4, PSA 148.15, QED 0.35
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CCC[C@@H](CCC2CCNCC2)C1=O)c1cccnc1
InChIKey: BSXTXDDIXVXJQU-HKUYNNGSSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of aggregation of human gel-filtered platelets measured by light transmittance method at 37 degrees C.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 416.52, ALogP 1.73, HBA 5, HBD 3, PSA 111.63, QED 0.57
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(OCCC2CCNCC2)cc1
InChIKey: UIJBJQDAZCEJGM-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of aggregation of human gel-filtered platelets measured by light transmittance method at 37 degrees C.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 475.57, ALogP 1.62, HBA 6, HBD 4, PSA 133.83, QED 0.39
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1cc2cc(CCC3CCNCC3)sc2s1
InChIKey: VSANDTNNMCAWJM-IBGZPJMESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 521.69, ALogP 3.06, HBA 7, HBD 4, PSA 124.6, QED 0.33
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc2c(c1)C(=O)N(CCC1CCNCC1)C2
InChIKey: AJZXCRQRDSKMDW-QFIPXVFZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of aggregation of human gel-filtered platelets measured by light transmittance method at 37 degrees C.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 514.6, ALogP 1.19, HBA 6, HBD 4, PSA 144.91, QED 0.37
Compound (SMILES): O=C(O)C[C@@H](CO)NC(=O)CN1CCc2ccc(N3CCNCC3)cc2C1=O
InChIKey: GUPDJDZREMBCHF-AWEZNQCLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of aggregation of human gel-filtered platelets measured by light transmittance method at 37 degrees C.
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 390.44, ALogP -0.95, HBA 6, HBD 4, PSA 122.21, QED 0.47
Compound (SMILES): O=C(O)C[C@@H](CO)NC(=O)c1ccc2c(c1)C(=O)N(CCC1CCNCC1)C2
InChIKey: WHQCRUOBSQLFAS-INIZCTEOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of aggregation of human gel-filtered platelets measured by light transmittance method at 37 degrees C.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 389.45, ALogP 0.6, HBA 5, HBD 4, PSA 118.97, QED 0.52
Compound (SMILES): N=C(N)c1ccc(C(=O)NCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)cc1
InChIKey: IACRPVCXCCKFSE-ZWKOTPCHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [3H]SKF-107260 from alpha IIb beta3 integrin
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 513.51, ALogP -0.43, HBA 7, HBD 8, PSA 232, QED 0.13
Compound (SMILES): CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccc(O)c(OC)c2)c2ccccc2)cc1
InChIKey: BVEUNJHCBSAFKG-CYYJNZCTSA-N
Target: Anti-estrogen binding site (AEBS) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15125
Assay: Displacement of [3H]tamoxifen from antiestrogen binding site (AEBS)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 451.99, ALogP 6.28, HBA 4, HBD 1, PSA 41.93, QED 0.37
Compound (SMILES): CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccc(O)c(OC)c2)cc1
InChIKey: QRVWKOHAAHLWBP-RQZHXJHFSA-N
Target: Anti-estrogen binding site (AEBS) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15125
Assay: Displacement of [3H]tamoxifen from antiestrogen binding site (AEBS)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 451.99, ALogP 6.28, HBA 4, HBD 1, PSA 41.93, QED 0.37
Compound (SMILES): C#C[C@H](CC(=O)O)NC(=O)CN1CCc2ccc(N3CCNCC3)cc2C1=O
InChIKey: QTVKUFZTCJLGEJ-OAHLLOKOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of aggregation of human gel-filtered platelets measured by light transmittance method at 37 degrees C.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 384.44, ALogP -0.31, HBA 5, HBD 3, PSA 101.98, QED 0.58
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(OCCC2CCNCC2)cc1
InChIKey: UIJBJQDAZCEJGM-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alphaIIb-beta3 in platelet aggregation assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 475.57, ALogP 1.62, HBA 6, HBD 4, PSA 133.83, QED 0.39
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1cc2cc(CCC3CCNCC3)sc2s1
InChIKey: VSANDTNNMCAWJM-IBGZPJMESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Equilibrium dissociation constant was measured from displacement of L-762,745 from Fibrinogen receptor of human platelets by flow cytometry
Measurement: Kd = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 521.69, ALogP 3.06, HBA 7, HBD 4, PSA 124.6, QED 0.33
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(OCCC2CCNCC2)cc1
InChIKey: UIJBJQDAZCEJGM-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]echistatin from human recombinant alpha-v beta-3 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 475.57, ALogP 1.62, HBA 6, HBD 4, PSA 133.83, QED 0.39
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(OCCC2CCNCC2)cc1
InChIKey: UIJBJQDAZCEJGM-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]nonpeptide ligand (compound 7) from purified human recombinant alphaV-beta3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 475.57, ALogP 1.62, HBA 6, HBD 4, PSA 133.83, QED 0.39
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(OCCC2CCNCC2)cc1
InChIKey: UIJBJQDAZCEJGM-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of extracellular matrix protein fibrinogen from human integrin alpha2bbeta3 after 1 hr by competitive ELISA
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 475.57, ALogP 1.62, HBA 6, HBD 4, PSA 133.83, QED 0.39
Compound (SMILES): O=C(O)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIKey: NAXSRXHZFIBFMI-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human RXRalpha/LXRalpha expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 0.401 nM (pChEMBL 9.399999618530273)
Descriptors: MW 582.06, ALogP 8.09, HBA 3, HBD 1, PSA 49.77, QED 0.16
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SGIWFELWJPNFDH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 481.34, ALogP 4.76, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): O=C(O)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIKey: NAXSRXHZFIBFMI-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human RXRalpha/LXRbeta expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 0.228 nM (pChEMBL 9.640000343322754)
Descriptors: MW 582.06, ALogP 8.09, HBA 3, HBD 1, PSA 49.77, QED 0.16
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SGIWFELWJPNFDH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 481.34, ALogP 4.76, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SGIWFELWJPNFDH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-42 formation LPECL assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 481.34, ALogP 4.76, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SGIWFELWJPNFDH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 481.34, ALogP 4.76, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SGIWFELWJPNFDH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 481.34, ALogP 4.76, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SGIWFELWJPNFDH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-42 formation LPECL assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 481.34, ALogP 4.76, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SGIWFELWJPNFDH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 481.34, ALogP 4.76, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SGIWFELWJPNFDH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 481.34, ALogP 4.76, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SGIWFELWJPNFDH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-42 formation LPECL assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 481.34, ALogP 4.76, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SGIWFELWJPNFDH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 481.34, ALogP 4.76, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SGIWFELWJPNFDH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 481.34, ALogP 4.76, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SGIWFELWJPNFDH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-42 formation LPECL assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 481.34, ALogP 4.76, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SGIWFELWJPNFDH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 481.34, ALogP 4.76, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SGIWFELWJPNFDH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 481.34, ALogP 4.76, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: SGIWFELWJPNFDH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-42 formation LPECL assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 481.34, ALogP 4.76, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): CN(C)CCOc1cccnc1
InChIKey: NNKLMOMWOOXRDH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine from Homo sapiens (human) alpha4beta2 nicotinic acetylcholine receptor expressed in Homo sapiens (human) SH-EP1 cells after 2.5 min by scintillation counting
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 166.22, ALogP 1.02, HBA 3, HBD 0, PSA 25.36, QED 0.67
Compound (SMILES): c1cncc(OC[C@@H]2CCN2)c1
InChIKey: XKFMBGWHHBCWCD-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for alpha4 beta-2 nAChR using [3H]epibatidine in rat brain
Measurement: Ki = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 164.21, ALogP 0.82, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): CN1CCCC1c1ccc(Br)nc1
InChIKey: QKSAQBUVZWITMX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]-nicotine binding at the nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 241.13, ALogP 2.61, HBA 2, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): CN1CCCC1c1cncc(Br)c1
InChIKey: VKHLFAFBADEABG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 using [3H]S-(-)-nicotine
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 241.13, ALogP 2.61, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): COc1cncc(C2CCCN2C)c1
InChIKey: UVQCAYYACHJVKG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 using [3H]S-(-)-nicotine
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 192.26, ALogP 1.86, HBA 3, HBD 0, PSA 25.36, QED 0.71
Compound (SMILES): Cc1ccc(C2CCCN2C)cn1
InChIKey: SWNIAVIKMKSDBJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H](-)-nicotine binding to rat brain (minus cerebellum) Nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 176.26, ALogP 2.16, HBA 2, HBD 0, PSA 16.13, QED 0.65
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](COCc1ccccc1)NC(=O)[C@@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: DITUKRVCAOAEDB-UOPHCCOJSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat brain farnesyltransferase in 30 mM potassium phosphate buffer
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 965.96, ALogP 2.35, HBA 11, HBD 10, PSA 318.28, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](COP(=O)(O)O)NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: JAHDKNXLWYZKQE-UOPHCCOJSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat brain farnesyltransferase in 30 mM potassium phosphate buffer
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 965.96, ALogP 2.35, HBA 11, HBD 10, PSA 318.28, QED 0.04
Compound (SMILES): CCOP(=O)(Cc1ccc(CC(NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)OCc2ccccc2)C(=O)N[C@H](COCc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(N)=O)cc1)OCC
InChIKey: HTSNUDFEIYOHOA-RGNFPRNJSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat brain farnesyltransferase in 30 mM potassium phosphate buffer
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1020.09
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](COCc1ccccc1)NC(=O)C(Cc1ccc(CP(=O)(O)O)cc1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: WBEAIUIOEMQBNY-HVHGEKNISA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat brain farnesyltransferase in 30 mM potassium phosphate buffer
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 963.99, ALogP 2.55, HBA 10, HBD 10, PSA 309.05, QED 0.04
Compound (SMILES): CN(C)CCOc1cccnc1
InChIKey: NNKLMOMWOOXRDH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-(-)-cytisine from alpha4beta2 nicotine acetylcholine receptor in rat brain membranes
Measurement: Ki = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 166.22, ALogP 1.02, HBA 3, HBD 0, PSA 25.36, QED 0.67
Compound (SMILES): CN1CCCC1c1cncc(Br)c1
InChIKey: VKHLFAFBADEABG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 using [3H]S-(-)-nicotine
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 241.13, ALogP 2.61, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1
InChIKey: YPELFRMCRYSPKZ-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]GR-65630 binding to rat cortical membrane serotonin 5-hydroxytryptamine 3 receptor
Measurement: Ki = 1189 nM (pChEMBL 5.920000076293945)
Descriptors: MW 421.9, ALogP 3.09, HBA 5, HBD 2, PSA 76.82, QED 0.67
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](COCc1ccccc1)NC(=O)[C@@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: DITUKRVCAOAEDB-UOPHCCOJSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat brain farnesyltransferase in 5 mM potassium phosphate and 50 mM HEPES buffer
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 965.96, ALogP 2.35, HBA 11, HBD 10, PSA 318.28, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](COP(=O)(O)O)NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: JAHDKNXLWYZKQE-UOPHCCOJSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat brain farnesyltransferase in 5 mM potassium phosphate and 50 mM HEPES buffer
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 965.96, ALogP 2.35, HBA 11, HBD 10, PSA 318.28, QED 0.04
Compound (SMILES): CCOP(=O)(Cc1ccc(CC(NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)OCc2ccccc2)C(=O)N[C@H](COCc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(N)=O)cc1)OCC
InChIKey: HTSNUDFEIYOHOA-RGNFPRNJSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat brain farnesyltransferase in 5 mM potassium phosphate and 50 mM HEPES buffer
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 1020.09
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](COCc1ccccc1)NC(=O)C(Cc1ccc(CP(=O)(O)O)cc1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: WBEAIUIOEMQBNY-HVHGEKNISA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat brain farnesyltransferase in 5 mM potassium phosphate and 50 mM HEPES buffer
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 963.99, ALogP 2.55, HBA 10, HBD 10, PSA 309.05, QED 0.04
Compound (SMILES): CN(C)CCOc1cccnc1
InChIKey: NNKLMOMWOOXRDH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-(-)-nicotine from alpha4beta2 nicotine acetylcholine receptor in rat brain homogenates without cerebellum after 2 hrs by scintillation counting analysis
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 166.22, ALogP 1.02, HBA 3, HBD 0, PSA 25.36, QED 0.67
Compound (SMILES): c1cncc(OC[C@@H]2CCN2)c1
InChIKey: XKFMBGWHHBCWCD-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Compound was evaluated for functional potencies and efficacies at human Nicotinic acetylcholine receptor subtype IMR-32 (ganglionic)
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 164.21, ALogP 0.82, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): CN1CCCC1c1cncc(Br)c1
InChIKey: VKHLFAFBADEABG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 using [3H]S-(-)-nicotine
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 241.13, ALogP 2.61, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](COCc1ccccc1)NC(=O)[C@@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: DITUKRVCAOAEDB-UOPHCCOJSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat brain farnesyltransferase in 50 mM HEPES buffer
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 965.96, ALogP 2.35, HBA 11, HBD 10, PSA 318.28, QED 0.04
Compound (SMILES): Cc1nc(O)c(N)cc1-c1ccncc1
InChIKey: PODUQVUYRAXKPI-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human full length N-terminal GST-tagged Aurora B (1 to 344 end residues)/His-tagged INCENP (803 to 918 end residues) expressed in baculovirus expression system using fluorescence-labeled FL-Peptide 21 as substrate after 60 mins in presence of ATP by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 201.23, ALogP 1.74, HBA 4, HBD 2, PSA 72.03, QED 0.74
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](COP(=O)(O)O)NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: JAHDKNXLWYZKQE-UOPHCCOJSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat brain farnesyltransferase in 50 mM HEPES buffer
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 965.96, ALogP 2.35, HBA 11, HBD 10, PSA 318.28, QED 0.04
Compound (SMILES): CCOP(=O)(Cc1ccc(CC(NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)OCc2ccccc2)C(=O)N[C@H](COCc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(N)=O)cc1)OCC
InChIKey: HTSNUDFEIYOHOA-RGNFPRNJSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat brain farnesyltransferase in 50 mM HEPES buffer
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1020.09
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](COCc1ccccc1)NC(=O)C(Cc1ccc(CP(=O)(O)O)cc1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: WBEAIUIOEMQBNY-HVHGEKNISA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat brain farnesyltransferase in 50 mM HEPES buffer
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 963.99, ALogP 2.55, HBA 10, HBD 10, PSA 309.05, QED 0.04
Compound (SMILES): c1cncc(OC[C@@H]2CCN2)c1
InChIKey: XKFMBGWHHBCWCD-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Binding affinity towards rat nicotinic acetylcholine receptor alpha2-beta2 expressed in HEK293 cells using [3H]EB as radioligand
Measurement: Ki = 0.074 nM (pChEMBL 10.130000114440918)
Descriptors: MW 164.21, ALogP 0.82, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): c1cncc(OC[C@@H]2CCN2)c1
InChIKey: XKFMBGWHHBCWCD-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta2 expressed in HEK293 cells using [3H]EB as radioligand
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 164.21, ALogP 0.82, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): C[N+](C)(C)CCOC(N)=O
InChIKey: VPJXQGSRWJZDOB-UHFFFAOYSA-O
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity to alpha4beta2 nAChR (unknown origin)
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 147.2, ALogP -0.21, HBA 2, HBD 1, PSA 52.32, QED 0.56
Compound (SMILES): c1cncc(OC[C@@H]2CCN2)c1
InChIKey: XKFMBGWHHBCWCD-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta4 expressed in HEK293 cells using [3H]EB as radioligand
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 164.21, ALogP 0.82, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): c1cncc(OC[C@@H]2CCN2)c1
InChIKey: XKFMBGWHHBCWCD-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK293 cells using [3H]EB as radioligand
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 164.21, ALogP 0.82, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3cc(Br)ccc3c21
InChIKey: NMFKDDRQSNVETB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/cyclinB (unknown origin)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 404.22, ALogP 4.6, HBA 2, HBD 3, PSA 77.75, QED 0.33
Compound (SMILES): COc1ccc2c(C(=O)Nc3ccccc3)c(SSc3c(C(=O)Nc4ccccc4)c4ccc(OC)cc4n3C)n(C)c2c1
InChIKey: RDOOVEMEWGTJTD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGF receptor autophosphorylation in mouse fibroblasts
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 622.77, ALogP 7.99, HBA 8, HBD 2, PSA 86.52, QED 0.16
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3cc(Br)ccc3c21
InChIKey: NMFKDDRQSNVETB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of His-tagged CDK1/cyclin B1 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 404.22, ALogP 4.6, HBA 2, HBD 3, PSA 77.75, QED 0.33
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3ccccc3)c3ccccc3n2C)c(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: PRTBWEHHMHBKER-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGF receptor autophosphorylation in mouse fibroblasts
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 562.72, ALogP 7.97, HBA 6, HBD 2, PSA 68.06, QED 0.19
Compound (SMILES): COc1cccc2c(C(=O)Nc3ccccc3)c(SSc3c(C(=O)Nc4ccccc4)c4cccc(OC)c4n3C)n(C)c12
InChIKey: AHAJMDDSMVHMGD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGF receptor autophosphorylation in mouse fibroblasts
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 622.77, ALogP 7.99, HBA 8, HBD 2, PSA 86.52, QED 0.16
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3cc(Br)ccc3c21
InChIKey: NMFKDDRQSNVETB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 404.22, ALogP 4.6, HBA 2, HBD 3, PSA 77.75, QED 0.33
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3cc(Br)ccc3c21
InChIKey: NMFKDDRQSNVETB-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of GST-tagged CDK2/cyclin A2 (unknown origin) expressed in Escherichia coli using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 404.22, ALogP 4.6, HBA 2, HBD 3, PSA 77.75, QED 0.33
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3cc(Br)ccc3c21
InChIKey: NMFKDDRQSNVETB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of GST-tagged CDK4/cyclin D1 (unknown origin) expressed in Baculovirus infected Sf9 cells using RPPTLSPIPHIPR peptide as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 404.22, ALogP 4.6, HBA 2, HBD 3, PSA 77.75, QED 0.33
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3cc(Br)ccc3c21
InChIKey: NMFKDDRQSNVETB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of GST-tagged CDK5/p25 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 404.22, ALogP 4.6, HBA 2, HBD 3, PSA 77.75, QED 0.33
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3cc(Br)ccc3c21
InChIKey: NMFKDDRQSNVETB-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.22, ALogP 4.6, HBA 2, HBD 3, PSA 77.75, QED 0.33
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3cc(Br)ccc3c21
InChIKey: NMFKDDRQSNVETB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of GST-tagged CDK9/CyclinT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 404.22, ALogP 4.6, HBA 2, HBD 3, PSA 77.75, QED 0.33
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: UTNUDOFZCWSZMS-YFHOEESVSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of STIM1/Orai1 (unknown origin) expressed in HEK293 cells assessed as reduction in tBHQ-induced calcium response
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 270.21, ALogP 3, HBA 3, HBD 2, PSA 73.12, QED 0.49
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3cc(Br)ccc3c21
InChIKey: NMFKDDRQSNVETB-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.22, ALogP 4.6, HBA 2, HBD 3, PSA 77.75, QED 0.33
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](/C=C\[C@@H](/C=C/[C@@H](N)CS)C(C)C)Cc1ccccc1)C(=O)O
InChIKey: IPRQDTJTDYDPBX-PYDLNCBZSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibitory activity against Geranylgeranyl transferase in the geranylgeranylation of H-ras-CAIL protein
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 464.7, ALogP 3.81, HBA 5, HBD 4, PSA 92.42, QED 0.25
Compound (SMILES): c1ccc(Oc2ccc(Cc3nc4ccccc4[nH]3)cc2)cc1
InChIKey: HWTRVTWTEQIXOY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 300.36, ALogP 4.95, HBA 2, HBD 1, PSA 37.91, QED 0.58
Compound (SMILES): COc1ccc2[nH]c(Cc3ccc(Oc4ccccc4)cc3)nc2c1
InChIKey: QXVTTYRBOJXPRC-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cells
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 330.39, ALogP 4.95, HBA 3, HBD 1, PSA 47.14, QED 0.56
Compound (SMILES): N#Cc1ccc2[nH]c(Cc3ccc(Oc4ccccc4)cc3)nc2c1
InChIKey: FCSAXAFSJHHBEE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cells
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 325.37, ALogP 4.82, HBA 3, HBD 1, PSA 61.7, QED 0.59
Compound (SMILES): N=C(N)NCCCOc1ccc2c(c1)C(=O)N(CC(=O)O)CC2
InChIKey: BDNRWQDKTWLRRO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 320.35, ALogP 0.02, HBA 4, HBD 4, PSA 128.74, QED 0.32
Compound (SMILES): NCCCCCCOc1ccc2c(c1)CCN(CC(=O)O)C2=O
InChIKey: MRZGPHXJJYRBDK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 320.39, ALogP 1.67, HBA 4, HBD 2, PSA 92.86, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(Cc3ccc(Oc4ccccc4)cc3)nc2c1
InChIKey: VRLHOPLBQZRORF-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cells
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 345.36, ALogP 4.85, HBA 4, HBD 1, PSA 81.05, QED 0.41