lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1c(-n2cnc(C)c2)ccc2c(=O)n(CCc3cccc(Cl)c3)ccc12
InChIKey: ZOFFXRMCWNHNJZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 393.87, ALogP 4.4, HBA 5, HBD 0, PSA 49.05, QED 0.5
Compound (SMILES): Cc1cn(-c2ccc3c(=O)n(Cc4cccc(C(F)(F)F)c4)ccc3c2O)cn1
InChIKey: BAFZDGGODDOWMV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 399.37, ALogP 4.27, HBA 5, HBD 1, PSA 60.05, QED 0.56
Compound (SMILES): Cc1cn(-c2ccc3c(c2O)CCN(Cc2cccc(C(F)(F)F)c2)C3=O)cn1
InChIKey: VBGHXRDKKCVQKD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 401.39, ALogP 4.1, HBA 4, HBD 1, PSA 58.36, QED 0.72
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cccc(C(F)(F)F)c2)C3=O)cn1
InChIKey: DVLHRVTYZXQIFL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 1635 nM (pChEMBL 5.789999961853027)
Descriptors: MW 402.38, ALogP 3.02, HBA 5, HBD 0, PSA 60.13, QED 0.68
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CC2(c4ccc(Cl)cc4)CC2)C3=O)cn1
InChIKey: GTJLNXXRAGOAKD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 408.89, ALogP 3.18, HBA 5, HBD 0, PSA 60.13, QED 0.67
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2C(F)(F)F)C3=O)cn1
InChIKey: OGHJXOTVUXFYPG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 432.4, ALogP 2.9, HBA 6, HBD 0, PSA 69.36, QED 0.62
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2Cl)C3=O)cn1
InChIKey: OMLMKKKGMTYKBO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 1498 nM (pChEMBL 5.820000171661377)
Descriptors: MW 398.85, ALogP 2.53, HBA 6, HBD 0, PSA 69.36, QED 0.66
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2cccc(C(F)(F)F)c2)C3=O)cn1
InChIKey: PVQOWOXVZFGCMX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 432.4, ALogP 2.9, HBA 6, HBD 0, PSA 69.36, QED 0.62
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(C(F)(F)F)cc2)C3=O)cn1
InChIKey: SIXQXJYSEYZYKS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 432.4, ALogP 2.9, HBA 6, HBD 0, PSA 69.36, QED 0.62
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2C(F)(F)F)C3=O)cn1
InChIKey: NSFZNVJVLSAVRN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in HEK293 NdeltaE cells assessed as inhibition of notch signalling
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.39, ALogP 3.04, HBA 6, HBD 0, PSA 69.36, QED 0.56
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(Cl)cc2C(F)(F)F)C3=O)cn1
InChIKey: PHNBVYLTLRRMHB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in HEK293 NdeltaE cells assessed as inhibition of notch signalling
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 466.85, ALogP 3.55, HBA 6, HBD 0, PSA 69.36, QED 0.58
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2cccc4ccc(F)cc24)C3=O)cn1
InChIKey: JKYPDGRYYKKADH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 432.46, ALogP 3.17, HBA 6, HBD 0, PSA 69.36, QED 0.49
Compound (SMILES): C#CCCCOc1ccc(C(=O)c2cccc(OCCN3CCn4c(ccc(-n5cnc(C)c5)c4=O)C3=O)c2)cc1
InChIKey: LMHCSROINXGOON-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as reduction of amyloid beta 42 level preincubated for 30 mins measured after 1.5 hrs by Western blotting analysis
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 550.62, ALogP 3.9, HBA 8, HBD 0, PSA 95.66, QED 0.16
Compound (SMILES): Cl.Cl.Cl.N[C@H]1C2CCC1[C@@H](c1ccc(Cl)nc1)C2
InChIKey: IDRPBYLDDBGUGX-PEPFUBAYSA-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
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 222.72, ALogP 2.58, HBA 2, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): Cl.Cl.Cl.Clc1cccc(-c2cncc(C3CC4CCC3N4)c2)c1
InChIKey: NIGQOXHBJOHSGD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 284.79, ALogP 4.01, HBA 2, HBD 1, PSA 24.92, QED 0.9
Compound (SMILES): Cl.Cl.O=[N+]([O-])c1ccc(-c2cncc(C3CC4CCC3N4)c2)cc1
InChIKey: NADJWHDMTJQFRO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 295.34, ALogP 3.26, HBA 4, HBD 1, PSA 68.06, QED 0.7
Compound (SMILES): COc1cccc(-c2cncc(C3CC4CCC3N4)c2)c1.Cl.Cl
InChIKey: HYGBUGDXNGPMEY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 280.37, ALogP 3.37, HBA 3, HBD 1, PSA 34.15, QED 0.94
Compound (SMILES): CN1C[C@@H]2CN(c3cccnc3)C[C@@H]2C1.Cl.Cl
InChIKey: CRPSMLNCKYZQTG-HVNHDPPXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 203.29, ALogP 1.08, HBA 3, HBD 0, PSA 19.37, QED 0.68
Compound (SMILES): Cl.Cl.c1cncc(C2CC3CCN2CC3)c1
InChIKey: PIUNXHHZRIUBOV-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8R493
Assay: Displacement of [125I]epibatidine from alpha4beta2* nAChR in C57BL/6J mouse cortical membrane by gamma counting
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 188.27, ALogP 2.24, HBA 2, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): O=C(c1ccccc1)c1ccc([N-]S(=O)(=O)c2cccc(-c3ccc(F)cc3)c2)cc1.[Na+]
InChIKey: NLIPHNPOJFTSAM-UHFFFAOYSA-M
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Binding affinity to alpha2beta1 integrin (unknown origin)
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 431.49, ALogP 5.52, HBA 3, HBD 1, PSA 63.24, QED 0.41
Compound (SMILES): N#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)[C@@H](Cc1ccccc1)CN2Cc1ncc[nH]1
InChIKey: OLUZMRATNLVQMT-QFIPXVFZSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human GGTase1 in human Burkitt lymphoma (Daudi) cell supernatant using [3H]geranylgeranyl
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 489.63, ALogP 4.17, HBA 6, HBD 1, PSA 93.09, QED 0.44
Compound (SMILES): Cc1ccccc1S(=O)(=O)N1[C@H](C(C)(C)C)C[C@@H](C(=O)O)[C@@H]1c1ccc(Cl)cc1
InChIKey: MWHMRNQLNHVBSC-HOJAQTOUSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human GGTase1 in human Burkitt lymphoma (Daudi) cell supernatant using [3H]geranylgeranyl
Measurement: IC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 435.97, ALogP 4.9, HBA 3, HBD 1, PSA 74.68, QED 0.74
Compound (SMILES): Cc1nc[nH]c1CN1CCN(C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](Cc2ccccc2)C1=O
InChIKey: COLCNDRDBCLVOC-ICSRJNTNSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human GGTase1 in human Burkitt lymphoma (Daudi) cell supernatant using [3H]geranylgeranyl
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 441.53, ALogP 2.18, HBA 4, HBD 3, PSA 118.63, QED 0.58
Compound (SMILES): Cc1ccccc1-c1cc(NCc2c[nH]cn2)ccc1C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: GAJLKAVQYXFCRU-QFIPXVFZSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human GGTase1 in human Burkitt lymphoma (Daudi) cell supernatant using [3H]geranylgeranyl
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 420.51, ALogP 4.23, HBA 4, HBD 4, PSA 107.11, QED 0.41
Compound (SMILES): O=C(NCCCn1ccnc1)[C@H]1CN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)NC1CCCCC1
InChIKey: HDGVZUWMGHDPLU-PQHLKRTFSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using [3H]farnesyldiphosphate
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 669.07, ALogP 5.12, HBA 6, HBD 2, PSA 95.39, QED 0.34
Compound (SMILES): CC(C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)NC[C@@H](N)CS
InChIKey: DBWZOKRHHKZPJP-WCIQWLHISA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human GGTase1 in human Burkitt lymphoma (Daudi) cell supernatant using [3H]geranylgeranyl
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 503.69, ALogP 0.49, HBA 8, HBD 5, PSA 147.82, QED 0.2
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(-c4cccc(O)c4)nn3)C[C@@H]2C1.Cl.Cl
InChIKey: UAVGLVRLHVEELC-DUFSSLHGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 296.37, ALogP 1.85, HBA 5, HBD 1, PSA 52.49, QED 0.92
Compound (SMILES): Cc1ccc(-c2ccc(N3C[C@H]4CN(C)C[C@H]4C3)nn2)cc1.Cl.Cl
InChIKey: FELSGZZDNMNXNR-TYIJTUDGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 294.4, ALogP 2.45, HBA 4, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(-c4ccccc4)cc3)C[C@@H]2C1.Cl.Cl
InChIKey: MGQACXRQFJPSRG-ULEYXFCOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 278.4, ALogP 3.35, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Cc1cc(C)cc(-c2ccc(N3C[C@H]4CN(C)C[C@H]4C3)nn2)c1.Cl.Cl
InChIKey: FVZUQECNBJOXIW-VWDRLOGHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 308.43, ALogP 2.76, HBA 4, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): Cc1cccc(-c2ccc(N3C[C@H]4CN(C)C[C@H]4C3)nn2)c1.Cl.Cl
InChIKey: BOVXRCKEDIDZSS-TYIJTUDGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 294.4, ALogP 2.45, HBA 4, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): N#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)[C@@H](Cc1ccccc1)CN2Cc1ncc[nH]1
InChIKey: OLUZMRATNLVQMT-QFIPXVFZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using [3H]farnesyldiphosphate
Measurement: IC50 = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 489.63, ALogP 4.17, HBA 6, HBD 1, PSA 93.09, QED 0.44
Compound (SMILES): Cc1ccccc1S(=O)(=O)N1[C@H](C(C)(C)C)C[C@@H](C(=O)O)[C@@H]1c1ccc(Cl)cc1
InChIKey: MWHMRNQLNHVBSC-HOJAQTOUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using [3H]farnesyldiphosphate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 435.97, ALogP 4.9, HBA 3, HBD 1, PSA 74.68, QED 0.74
Compound (SMILES): Cc1nc[nH]c1CN1CCN(C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](Cc2ccccc2)C1=O
InChIKey: COLCNDRDBCLVOC-ICSRJNTNSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using [3H]farnesyldiphosphate
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 441.53, ALogP 2.18, HBA 4, HBD 3, PSA 118.63, QED 0.58
Compound (SMILES): Cc1ccccc1-c1cc(NCc2c[nH]cn2)ccc1C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: GAJLKAVQYXFCRU-QFIPXVFZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using [3H]farnesyldiphosphate
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 420.51, ALogP 4.23, HBA 4, HBD 4, PSA 107.11, QED 0.41
Compound (SMILES): CC(C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)NC[C@@H](N)CS
InChIKey: DBWZOKRHHKZPJP-WCIQWLHISA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using [3H]farnesyldiphosphate
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 503.69, ALogP 0.49, HBA 8, HBD 5, PSA 147.82, QED 0.2
Compound (SMILES): Cl.Cl.c1cncc(C2CC3CCN2CC3)c1
InChIKey: PIUNXHHZRIUBOV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Displacement of [125I]-alpha-Conotoxin MII from alpha6beta2* nAChR in mouse olfactory tubercles, striatum and superior coliculus
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 188.27, ALogP 2.24, HBA 2, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): Cl.Cl.c1cncc(C2CC3CCN2CC3)c1
InChIKey: PIUNXHHZRIUBOV-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8R493
Assay: Activity at alpha4beta2*nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 188.27, ALogP 2.24, HBA 2, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): Cl.Cl.c1cncc(C2CC3CCN2CC3)c1
InChIKey: PIUNXHHZRIUBOV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4/alpha-6/beta-2/beta-3 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9R0W9
Assay: Activity at alpha6alpha4beta3beta2 nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 188.27, ALogP 2.24, HBA 2, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): Cl.Cl.c1cncc(C2CC3CCN2CC3)c1
InChIKey: PIUNXHHZRIUBOV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-3/beta-4 (PROTEIN COMPLEX), Mus musculus
UniProt: Q8R493
Assay: Activity at alpha3beta4* nAChR in mouse interpeduncular nucleus assessed as [3H]ACh release by scintillation counting relative to control
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 188.27, ALogP 2.24, HBA 2, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): Cl.Cl.c1cncc(C2CC3CCN2CC3)c1
InChIKey: PIUNXHHZRIUBOV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4/alpha-6/beta-2/beta-3 (PROTEIN COMPLEX), Mus musculus
UniProt: O70174
Assay: Activity at alpha6alpha4beta3beta2 nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 188.27, ALogP 2.24, HBA 2, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): Cl.Cl.c1cncc(C2CC3CCN2CC3)c1
InChIKey: PIUNXHHZRIUBOV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4/alpha-6/beta-2/beta-3 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Activity at alpha6alpha4beta3beta2 nAChR in mouse striatal synaptosomes assessed as alpha-conotoxic MII-resistant DA release
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 188.27, ALogP 2.24, HBA 2, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): Clc1ccc2c(n1)CC1CNCC2C1
InChIKey: FEOISNNNAYEFKH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inhibition of alpha4beta2 nAChR (unknown origin)
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 208.69, ALogP 1.98, HBA 2, HBD 1, PSA 24.92, QED 0.66
Compound (SMILES): Clc1cc2c(cn1)C1CNCC(C2)C1
InChIKey: JKJZPYHBDCLWAB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inhibition of alpha4beta2 nAChR (unknown origin)
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 208.69, ALogP 1.98, HBA 2, HBD 1, PSA 24.92, QED 0.66
Compound (SMILES): O=C(O)COc1ccc(NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)cc1CCC(=O)OCc1ccccc1
InChIKey: AGAYLVCDMDLZPH-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonist activity at integrin alpha4beta1 receptor in human CCRF-CEM cells assessed as inhibition of cell adhesion to fibronectin after 1 hr by calcein AM staining-based fluorescence assay
Measurement: IC50 = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 649.62, ALogP 6.67, HBA 6, HBD 4, PSA 143.06, QED 0.12
Compound (SMILES): Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)O)c(CCC(=O)OCc3ccccc3)c2)cc1
InChIKey: FVJXPPCGIRSYCR-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonist activity at integrin alpha4beta1 receptor in human CCRF-CEM cells assessed as inhibition of cell adhesion to fibronectin after 1 hr by calcein AM staining-based fluorescence assay
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 609.68, ALogP 6.27, HBA 6, HBD 4, PSA 143.06, QED 0.13
Compound (SMILES): Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)O)c(CCC(=O)O)c2)cc1
InChIKey: GYFPFSBILIJJBM-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonist activity at integrin alpha4beta1 receptor in human CCRF-CEM cells assessed as inhibition of cell adhesion to fibronectin after 1 hr by calcein AM staining-based fluorescence assay
Measurement: IC50 = 81300 nM (pChEMBL 4.090000152587891)
Descriptors: MW 519.55, ALogP 4.61, HBA 5, HBD 5, PSA 154.06, QED 0.25
Compound (SMILES): Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)O)c(CCC(=O)NCc3ccccc3)c2)cc1
InChIKey: FDDWAICSXJMTQI-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonist activity at integrin alpha4beta1 receptor in human CCRF-CEM cells assessed as inhibition of cell adhesion to fibronectin after 1 hr by calcein AM staining-based fluorescence assay
Measurement: IC50 = 97700 nM (pChEMBL 4.010000228881836)
Descriptors: MW 608.7, ALogP 5.84, HBA 5, HBD 5, PSA 145.86, QED 0.13
Compound (SMILES): Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)O)c(CCC(=O)OCCc3ccccc3)c2)cc1
InChIKey: FXRFFOBRSZLLLS-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonist activity at integrin alpha4beta1 receptor in human CCRF-CEM cells assessed as inhibition of cell adhesion to fibronectin after 1 hr by calcein AM staining-based fluorescence assay
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 623.71, ALogP 6.31, HBA 6, HBD 4, PSA 143.06, QED 0.12
Compound (SMILES): Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)O)c(CCC(=O)OCc3ccc(Cl)cc3)c2)cc1
InChIKey: ZBYVIEFVMHFOCL-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonist activity at integrin alpha4beta1 receptor in human CCRF-CEM cells assessed as inhibition of cell adhesion to fibronectin after 1 hr by calcein AM staining-based fluorescence assay
Measurement: IC50 = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 644.12, ALogP 6.92, HBA 6, HBD 4, PSA 143.06, QED 0.12
Compound (SMILES): O=C(O)COc1cc(NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)ccc1CCC(=O)OCc1ccccc1
InChIKey: ZTDIJFRWZIOLSN-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonist activity at integrin alpha4beta1 receptor in human CCRF-CEM cells assessed as inhibition of cell adhesion to fibronectin after 1 hr by calcein AM staining-based fluorescence assay
Measurement: IC50 = 64600 nM (pChEMBL 4.190000057220459)
Descriptors: MW 649.62, ALogP 6.67, HBA 6, HBD 4, PSA 143.06, QED 0.12
Compound (SMILES): Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(CCC(=O)OCc3ccccc3)c(OCC(=O)O)c2)cc1
InChIKey: MABDMOVVYYRPAS-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonist activity at integrin alpha4beta1 receptor in human CCRF-CEM cells assessed as inhibition of cell adhesion to fibronectin after 1 hr by calcein AM staining-based fluorescence assay
Measurement: IC50 = 81300 nM (pChEMBL 4.090000152587891)
Descriptors: MW 609.68, ALogP 6.27, HBA 6, HBD 4, PSA 143.06, QED 0.13
Compound (SMILES): CC(C)N1CCC(=NO)CC1
InChIKey: RMFFSKKIWBIELK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatadine from human alpha4beta2 nAChR expressed in HEK293T cells after 1.5 hrs by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 156.23, ALogP 1.32, HBA 3, HBD 1, PSA 35.83, QED 0.46
Compound (SMILES): c1ccc(-c2ccc3[nH]ncc3c2)cc1
InChIKey: JQHTYMOOIFVIJV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 1797 nM (pChEMBL 5.75)
Descriptors: MW 194.24, ALogP 3.23, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: JBDDWLROQZRLAO-KKUMJFAQSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to human alphaVbeta3 integrin after 2 hrs by ELISA
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 493.52, ALogP -2.54, HBA 7, HBD 9, PSA 249.82, QED 0.07
Compound (SMILES): O=C1OCC(OCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)=C1c1ccccc1
InChIKey: UXALLXJNTOMREI-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in enzyme-mediated DNA supercoiling using relaxed pBR322 substrate incubated for 60 mins by electrophoresis method
Measurement: IC50 = 5770 nM (pChEMBL 5.239999771118164)
Descriptors: MW 533.56, ALogP 3.28, HBA 8, HBD 1, PSA 101.31, QED 0.44
Compound (SMILES): O=C1OCC(OCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3)CC2)=C1c1ccccc1F
InChIKey: IKHSZJTZHNBWMN-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in enzyme-mediated DNA supercoiling using relaxed pBR322 substrate incubated for 60 mins by electrophoresis method
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 605.57, ALogP 4.21, HBA 8, HBD 1, PSA 101.31, QED 0.3
Compound (SMILES): O=C1OCC(OCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)=C1c1ccccc1F
InChIKey: MKGKEOURQVFANB-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in enzyme-mediated DNA supercoiling using relaxed pBR322 substrate incubated for 60 mins by electrophoresis method
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 551.55, ALogP 3.42, HBA 8, HBD 1, PSA 101.31, QED 0.43
Compound (SMILES): O=C1OCC(OCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)=C1c1ccc(F)cc1
InChIKey: DQDVJHSKHITSCI-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in enzyme-mediated DNA supercoiling using relaxed pBR322 substrate incubated for 60 mins by electrophoresis method
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 551.55, ALogP 3.42, HBA 8, HBD 1, PSA 101.31, QED 0.43
Compound (SMILES): O=C1OCC(OCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3)CC2)=C1c1ccccc1Cl
InChIKey: UPLRJHUBGQHJSX-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in enzyme-mediated DNA supercoiling using relaxed pBR322 substrate incubated for 60 mins by electrophoresis method
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 622.02, ALogP 4.73, HBA 8, HBD 1, PSA 101.31, QED 0.28
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
InChIKey: UZWDCWONPYILKI-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Competitive inhibition of CDK6/cyclin D3 (unknown origin) assessed as phosphorylation of CTRF after 50 mins by Michaelis-Menten plot analysis in presence of ATP
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 506.61, ALogP 4.94, HBA 8, HBD 1, PSA 75, QED 0.38
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: JBDDWLROQZRLAO-KKUMJFAQSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to human alphaVbeta5 integrin after 1 hr by ELISA
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 493.52, ALogP -2.54, HBA 7, HBD 9, PSA 249.82, QED 0.07
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1
InChIKey: RIJLVEAXPNLDTC-UHFFFAOYSA-N
Target: JAK1/JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK1/JAK2/TYK2 in human whole blood assessed as inhibition of IL-6-induced STAT-1 phosphorylation preincubated for 45 mins followed by IL-6 addition measured after 15 mins by FACS analysis
Measurement: IC50 = 918 nM (pChEMBL 6.039999961853027)
Descriptors: MW 425.51, ALogP 1.98, HBA 7, HBD 1, PSA 96.67, QED 0.67
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
InChIKey: UZWDCWONPYILKI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 506.61, ALogP 4.94, HBA 8, HBD 1, PSA 75, QED 0.38
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: JBDDWLROQZRLAO-KKUMJFAQSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to human alpha5beta1 integrin after 1 hr by ELISA
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 493.52, ALogP -2.54, HBA 7, HBD 9, PSA 249.82, QED 0.07
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1
InChIKey: RIJLVEAXPNLDTC-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/TYK2 in human whole blood assessed as inhibition of IFN-alpha-induced STAT-3 phosphorylation preincubated for 45 mins followed by IFN-alpha addition measured after 15 mins by FACS analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 425.51, ALogP 1.98, HBA 7, HBD 1, PSA 96.67, QED 0.67
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
InChIKey: UZWDCWONPYILKI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin) using RPPTLSPIPHIPR peptide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 506.61, ALogP 4.94, HBA 8, HBD 1, PSA 75, QED 0.38
Compound (SMILES): O=C(N[C@H](CO)c1ccc(Cl)c(F)c1)N1CCc2cnc(NC3CCOCC3)nc2C1
InChIKey: OJRJASQFNLOAKZ-LJQANCHMSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2/Cyclin E1 (unknown origin) using Ulight-MBP as substrate assessed as inhibition constant preincubated for 30 mins followed by substrate addition measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 449.91, ALogP 2.66, HBA 6, HBD 3, PSA 99.61, QED 0.65
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1
InChIKey: RIJLVEAXPNLDTC-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 in human whole blood assessed as inhibition of IL-15-induced STAT-5 phosphorylation preincubated for 45 mins followed by IL-15 addition measured after 15 mins by FACS analysis
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 425.51, ALogP 1.98, HBA 7, HBD 1, PSA 96.67, QED 0.67
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
InChIKey: UZWDCWONPYILKI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p35NCK (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 506.61, ALogP 4.94, HBA 8, HBD 1, PSA 75, QED 0.38
Compound (SMILES): COc1c(O)ccc2c(=O)c3c(O)cc4c(c3[nH]c12)C=CC(C)(C)O4
InChIKey: COUZVMMRGYONAQ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin)
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 339.35, ALogP 3.29, HBA 5, HBD 3, PSA 91.78, QED 0.59
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
InChIKey: UZWDCWONPYILKI-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using (YSPTSPS)2KK peptide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 3112 nM (pChEMBL 5.510000228881836)
Descriptors: MW 506.61, ALogP 4.94, HBA 8, HBD 1, PSA 75, QED 0.38
Compound (SMILES): COc1c(O)ccc2c(=O)c3c(O)cc4c(c3[nH]c12)C=CC(C)(C)O4
InChIKey: COUZVMMRGYONAQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin) assessed as inhibition of phosphate incorporation using histone 1 and [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.35, ALogP 3.29, HBA 5, HBD 3, PSA 91.78, QED 0.59
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
InChIKey: UZWDCWONPYILKI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using (YSPTSPS)2KK peptide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 506.61, ALogP 4.94, HBA 8, HBD 1, PSA 75, QED 0.38
Compound (SMILES): COc1c(O)ccc2c(=O)c3c(O)cc4c(c3[nH]c12)C=CC(C)(C)O4
InChIKey: COUZVMMRGYONAQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T (unknown origin)
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 339.35, ALogP 3.29, HBA 5, HBD 3, PSA 91.78, QED 0.59
Compound (SMILES): O=C(N[C@H](CO)c1ccc(Cl)c(F)c1)N1CCc2cnc(NC3CCOCC3)nc2C1
InChIKey: OJRJASQFNLOAKZ-LJQANCHMSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to His-tagged recombinant human full length CDK2/Cyclin A after 60 mins by TR- FRET method
Measurement: Kd = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 449.91, ALogP 2.66, HBA 6, HBD 3, PSA 99.61, QED 0.65
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1
InChIKey: RIJLVEAXPNLDTC-UHFFFAOYSA-N
Target: JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2/TYK2 in human whole blood assessed as inhibition of IL-23-induced STAT-3 phosphorylation preincubated for 45 mins followed by IL-23 addition measured after 15 mins by FACS analysis
Measurement: IC50 = 10123 nM (pChEMBL 5)
Descriptors: MW 425.51, ALogP 1.98, HBA 7, HBD 1, PSA 96.67, QED 0.67
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
InChIKey: UZWDCWONPYILKI-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of recombinant human full length C-terminal His6-tagged CDK7/cyclin H/N-terminal GST-tagged MAT1 expressed in baculovirus infected Sf21 insect cells using cdk7 substrate peptide
Measurement: Ki = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 506.61, ALogP 4.94, HBA 8, HBD 1, PSA 75, QED 0.38
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
InChIKey: UZWDCWONPYILKI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin E
Measurement: Ki = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 506.61, ALogP 4.94, HBA 8, HBD 1, PSA 75, QED 0.38
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1
InChIKey: RIJLVEAXPNLDTC-UHFFFAOYSA-N
Target: JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2/TYK2 in human whole blood assessed as inhibition of IL-12-induced STAT-4 phosphorylation preincubated for 45 mins followed by IL-12 addition measured after 15 mins by FACS analysis
Measurement: IC50 = 13362 nM (pChEMBL 4.869999885559082)
Descriptors: MW 425.51, ALogP 1.98, HBA 7, HBD 1, PSA 96.67, QED 0.67
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
InChIKey: UZWDCWONPYILKI-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of recombinant full length human N-terminal GST-tagged CDK6 (1 to 326 residues)/cyclin D1 (4 to 295 residues) expressed in sf9 cells using C-terminal retinoblastoma fragment as substrate after 90 mins by [gamma-33P]ATP based microbeta scintillation counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 506.61, ALogP 4.94, HBA 8, HBD 1, PSA 75, QED 0.38
Compound (SMILES): CC(C)(C)CNC(=O)CC1CNC(=O)c2cc(-c3ccsc3)cn21
InChIKey: PNMQDIXULZYDDT-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7/DBF4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.47, ALogP 3.05, HBA 4, HBD 2, PSA 63.13, QED 0.89
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
InChIKey: UZWDCWONPYILKI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human N-terminal GST-tagged CDK4 (4 to 303 residues)/cyclin D1 (4 to 295 residues) expressed in sf9 cells using C-terminal retinoblastoma fragment as substrate after 90 mins by [gamma-33P]ATP based microbeta scintillation counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 506.61, ALogP 4.94, HBA 8, HBD 1, PSA 75, QED 0.38
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
InChIKey: UZWDCWONPYILKI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T (unknown origin)
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 506.61, ALogP 4.94, HBA 8, HBD 1, PSA 75, QED 0.38
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
InChIKey: UZWDCWONPYILKI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/cyclin B (unknown origin)
Measurement: Ki = 1627 nM (pChEMBL 5.789999961853027)
Descriptors: MW 506.61, ALogP 4.94, HBA 8, HBD 1, PSA 75, QED 0.38
Compound (SMILES): CN1CCN(C[C@@H](NC(=O)C[C@H]2CNC(=O)c3cc(-c4cccc(Cl)c4)cn32)C2CCCCC2)CC1
InChIKey: UKZRGBUTBINTPD-LOSJGSFVSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7/DBF4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.1, ALogP 3.8, HBA 5, HBD 2, PSA 69.61, QED 0.59
Compound (SMILES): CC(C)(C)CNC(=O)CC1CNC(=O)c2cc(-c3ccsc3)cn21
InChIKey: PNMQDIXULZYDDT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.47, ALogP 3.05, HBA 4, HBD 2, PSA 63.13, QED 0.89
Compound (SMILES): CN1CCN(C[C@@H](NC(=O)C[C@H]2CNC(=O)c3cc(-c4cccc(Cl)c4)cn32)C2CCCCC2)CC1
InChIKey: UKZRGBUTBINTPD-LOSJGSFVSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.1, ALogP 3.8, HBA 5, HBD 2, PSA 69.61, QED 0.59
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1
InChIKey: RIJLVEAXPNLDTC-UHFFFAOYSA-N
Target: JAK1/JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK2/TYK2 in human whole blood assessed as inhibition of IL-6-induced STAT-1 phosphorylation preincubated for 45 mins followed by IL-6 addition measured after 15 mins by FACS analysis
Measurement: IC50 = 918 nM (pChEMBL 6.039999961853027)
Descriptors: MW 425.51, ALogP 1.98, HBA 7, HBD 1, PSA 96.67, QED 0.67
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
InChIKey: UZWDCWONPYILKI-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using (YSPTSPS)2KK peptide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 3112 nM (pChEMBL 5.510000228881836)
Descriptors: MW 506.61, ALogP 4.94, HBA 8, HBD 1, PSA 75, QED 0.38
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
InChIKey: UZWDCWONPYILKI-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of recombinant human full length C-terminal His6-tagged CDK7/cyclin H/N-terminal GST-tagged MAT1 expressed in baculovirus infected Sf21 insect cells using cdk7 substrate peptide
Measurement: Ki = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 506.61, ALogP 4.94, HBA 8, HBD 1, PSA 75, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human GABAA alpha3beta3gamma2 receptor by FLIPR/summary (Abse5) assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): CC(=O)c1c(C)c2cnc(NC3CCCCN3c3cccnc3)nc2n(C2CCCC2)c1=O
InChIKey: YQYGCYQOZVFSJI-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 446.56, ALogP 4.24, HBA 8, HBD 1, PSA 93.01, QED 0.59
Compound (SMILES): O=C(COc1ccccc1N1CCOCC1)NC[C@@H](O)CN1CCc2ccccc2C1
InChIKey: GDSFAPAOBYYWAC-OAQYLSRUSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 425.53, ALogP 1.44, HBA 6, HBD 2, PSA 74.27, QED 0.67
Compound (SMILES): C=C(C#N)c1c[nH]c2ncnc(OCC(C)C)c12
InChIKey: PNQHSKHLOWEBAN-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of kinase tracer-236 binding to full length recombinant human His-tagged TAK1-TAB1 expressed in baculovirus by FRET assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 242.28, ALogP 2.53, HBA 4, HBD 1, PSA 74.59, QED 0.84
Compound (SMILES): C=Cc1ccc2c(N[C@@H](C)c3ccc(NC(=O)c4ccc(Cl)nc4)cc3)nc(N(C)C)nc2c1
InChIKey: REZMBQZQTXXSMK-INIZCTEOSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 472.98, ALogP 5.81, HBA 6, HBD 2, PSA 83.04, QED 0.33
Compound (SMILES): COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2cc(N)c(F)c(C)c2Cl)c1
InChIKey: PLRPRYDOPJNKDZ-UHFFFAOYSA-N
Target: MLL1/ASH2L/RBBP5/WDR5 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15291
Assay: Inhibition of recombinant MLL1 (unknown origin) interaction with recombinant ASH2L/RBBP5/WDR5 (unknown origin) assessed as decrease in histone methylation after 60 mins by Alpha Screen assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 434.9, ALogP 3.16, HBA 6, HBD 2, PSA 87.9, QED 0.57
Compound (SMILES): Cl.O=c1c(Cc2ccccc2)cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: NTXLAYBXFAYPPZ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 481.6, ALogP 4.05, HBA 8, HBD 2, PSA 87.97, QED 0.43
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)cc2ccccc2c1=O
InChIKey: QMTNQTYZKQMCGI-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 474.52, ALogP 4.44, HBA 8, HBD 2, PSA 111.85, QED 0.39
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)Nc2ccc(-c3nc4cc(NS(=O)(=O)c5cccc(C(=O)O)c5)ccc4o3)cc2)c1
InChIKey: FJXOTVQQPHYGGK-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human mitochondrial HSP60/HSP10 expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 40 to 60 mins by fluorescence based assay
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 593.6, ALogP 4.49, HBA 8, HBD 4, PSA 192.97, QED 0.19
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)n(C3CCCC3)c(=O)c12
InChIKey: ZHLZDJGPLNSNOV-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 484.54, ALogP 4.71, HBA 8, HBD 2, PSA 111.85, QED 0.38
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)C3CCN(Cc4ccccc4)CC3)cc2)c2ccc(C)cc2n1
InChIKey: LNJYCOSDXHETRQ-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 798 nM (pChEMBL 6.099999904632568)
Descriptors: MW 494.64, ALogP 5.44, HBA 6, HBD 3, PSA 82.18, QED 0.3
Compound (SMILES): Cc1cccc2cc(Cn3nc(I)c4c(N)ncnc43)n(C3CC3)c(=O)c12
InChIKey: QDKRCSPVHQRRLS-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 472.29, ALogP 3.02, HBA 7, HBD 1, PSA 91.62, QED 0.46
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)nc3)cc2)c2cc(OC)c(OC)cc2n1
InChIKey: DCANTODNDYGXLJ-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 888 nM (pChEMBL 6.050000190734863)
Descriptors: MW 478.94, ALogP 4.6, HBA 8, HBD 3, PSA 110.29, QED 0.32