lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OCC(C)C)nc2N1C1CCCC1
InChIKey: ZGZYRKVUCUHVCM-RUZDIDTESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Displacement of kinase tracer 236 from human N-terminal GST-tagged ALK F1174L mutant (1058 to 1620 residues) after 60 mins by LanthaScreen Eu--kinase binding assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 563.75, ALogP 4.58, HBA 8, HBD 2, PSA 102.93, QED 0.46
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC3CCCC3)nc2N1C1CCCC1
InChIKey: OTKIKJDBYKBEOE-AREMUKBSSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to PLK1 (unknown origin) expressed in HEK293 cells after 1 hr by proprietary competition assay
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 575.76, ALogP 4.87, HBA 8, HBD 2, PSA 102.93, QED 0.46
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Oc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: MLSIWMLVUIWYLH-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to PLK1 (unknown origin) expressed in HEK293 cells after 1 hr by proprietary competition assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 522.65, ALogP 3.61, HBA 8, HBD 1, PSA 100.13, QED 0.59
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCCOc3ccc(cc3)C[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@@H]3C[C@@H](CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)n3cc(nn3)COc3ccc(cc3)C[C@@H](NS(=O)(=O)C3CC3)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@@H]1C2)C(C)(C)C
InChIKey: MLQVQPMTZJBGEY-VGEDNRJQSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of cIAP BIR2-3 domain (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1555.91
Compound (SMILES): CCn1c(=O)c(-c2ccc(Cl)cc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21
InChIKey: DHKFOIHIUYFSOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13177
Assay: Inhibition of full length PAK2 (unknown origin) assessed s reduction in substrate phosphorylation using peptide as substrate by FRET based Z-LYTE kinase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 513.4, ALogP 5.08, HBA 7, HBD 2, PSA 75.08, QED 0.39
Compound (SMILES): CCn1c(=O)c(-c2ccc(-c3cncs3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIKey: DHUJCQOUWQMVCG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of PAK1 (unknown origin) in presence of ATP by Z-LYTE enzymatic kinase assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 558.11, ALogP 5.75, HBA 9, HBD 1, PSA 79.18, QED 0.28
Compound (SMILES): CN1CCN(C2=Nc3cc(F)ccc3Nc3ccc(F)cc32)CC1
InChIKey: PYSIAKZWZJNMNM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibition of recombinant human histamine H1 receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 328.37, ALogP 3.35, HBA 4, HBD 1, PSA 30.87, QED 0.8
Compound (SMILES): CN1CCN(C2=Nc3cc(F)ccc3N(C)c3ccc(Cl)cc32)CC1
InChIKey: DGBFDSJYMVTWOH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) in presence of 150 uM of ATP
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 358.85, ALogP 3.89, HBA 4, HBD 0, PSA 22.08, QED 0.71
Compound (SMILES): CCN1c2ccc(F)cc2N=C(N2CCN(C)CC2)c2cc(Cl)ccc21
InChIKey: NQBRFDSRSGHBBK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Binding affinity to PAK4 (unknown origin) expressed in HEK293 cells after 1 hr by qPCR analysis
Measurement: Kd > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 372.88, ALogP 4.28, HBA 4, HBD 0, PSA 22.08, QED 0.75
Compound (SMILES): c1ccc(CCCN2CCC(c3c[nH]c4ccccc34)CC2)cc1
InChIKey: GXCYQPSYQZATNO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from alpha1A adrenoceptor in rat submaxillary gland membrane
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 318.46, ALogP 4.98, HBA 1, HBD 1, PSA 19.03, QED 0.7
Compound (SMILES): c1ccc2c(C3CCN(CCCC4CCCCC4)CC3)c[nH]c2c1
InChIKey: VACBBIDSGAQSQH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from alpha1A adrenoceptor in rat submaxillary gland membrane
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 324.51, ALogP 5.71, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): CN(C)CCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: VZCMLZORAXOORE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from alpha1A adrenoceptor in rat submaxillary gland membrane
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 285.43, ALogP 3.3, HBA 2, HBD 1, PSA 22.27, QED 0.91
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: UZPJXXDTHSFGPR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from alpha1A adrenoceptor in rat submaxillary gland membrane
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 387.48, ALogP 4.03, HBA 3, HBD 1, PSA 56.41, QED 0.67
Compound (SMILES): c1ccc2c(C3CCN(CCCn4cccc4)CC3)c[nH]c2c1
InChIKey: RMTLXPZRUYAFBY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from alpha1A adrenoceptor in rat submaxillary gland membrane
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 307.44, ALogP 4.24, HBA 2, HBD 1, PSA 23.96, QED 0.75
Compound (SMILES): c1ccc2c(c1)CCN2CCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: MFDYWYJOGOJHIF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from alpha1A adrenoceptor in rat submaxillary gland membrane
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 359.52, ALogP 4.8, HBA 2, HBD 1, PSA 22.27, QED 0.71
Compound (SMILES): c1ccc2c(c1)CN(CCCN1CCC(c3c[nH]c4ccccc34)CC1)C2
InChIKey: AVXYZHOVWRYDSQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from alpha1A adrenoceptor in rat submaxillary gland membrane
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 359.52, ALogP 4.75, HBA 2, HBD 1, PSA 22.27, QED 0.71
Compound (SMILES): c1ccc(C2CCN(CCCN3CCC(c4c[nH]c5ccccc45)CC3)CC2)cc1
InChIKey: ISYLIFCBVIUBEZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from alpha1A adrenoceptor in rat submaxillary gland membrane
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 401.6, ALogP 5.62, HBA 2, HBD 1, PSA 22.27, QED 0.58
Compound (SMILES): c1ccc2c(c1)CCN(CCCN1CCC(c3c[nH]c4ccccc34)CC1)C2
InChIKey: ZHWKHPROAGMAEB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from alpha1A adrenoceptor in rat submaxillary gland membrane
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 373.54, ALogP 4.8, HBA 2, HBD 1, PSA 22.27, QED 0.69
Compound (SMILES): Fc1ccc2c(C3CCN(CCCN4CCc5ccccc5C4)CC3)c[nH]c2c1
InChIKey: IVAFCEYIMKCAJY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human recombinant alpha1D adrenoceptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 391.53, ALogP 4.93, HBA 2, HBD 1, PSA 22.27, QED 0.67
Compound (SMILES): O=C(O)c1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIKey: LYILZTQKEIMJDW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha expressed in African green monkey kidney CV1 cells co-expressing pTAL-LXRE including LXR response element incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 568.04, ALogP 8.16, HBA 3, HBD 1, PSA 49.77, QED 0.18
Compound (SMILES): CC(=O)N(C)c1ccc(OCc2ccc(C(F)(F)F)cc2C(=O)OC(C)(C)C)cc1
InChIKey: YZWZMPWHXSZLBQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha expressed in African green monkey kidney CV1 cells co-expressing pTAL-LXRE including LXR response element incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 423.43, ALogP 5.22, HBA 4, HBD 0, PSA 55.84, QED 0.62
Compound (SMILES): CC(=O)N(C)c1ccc(OCc2ccc(C(F)(F)F)c(O)c2C(=O)OC(C)(C)C)cc1
InChIKey: XRYDEEKHRNPJOZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha expressed in African green monkey kidney CV1 cells co-expressing pTAL-LXRE including LXR response element incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 439.43, ALogP 4.93, HBA 5, HBD 1, PSA 76.07, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)c1cc(C(F)(F)F)ccc1COc1ccc(CCCCCC(=O)O)cc1
InChIKey: COOJONBYPNAJKZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Binding affinity to His-LXRalpha/FLAG-RXRalpha (unknown origin) by FITC-labeled T0901317 based fluorescence polarization assay
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 466.5, ALogP 6.43, HBA 4, HBD 1, PSA 72.83, QED 0.32
Compound (SMILES): CN(C(=O)CCC(=O)O)c1ccc(OCc2ccc(C(F)(F)F)cc2C(=O)OC(C)(C)C)cc1
InChIKey: DADPDBYTRYZWJQ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Binding affinity to His-LXRalpha/FLAG-RXRalpha (unknown origin) by FITC-labeled T0901317 based fluorescence polarization assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 481.47, ALogP 5.07, HBA 5, HBD 1, PSA 93.14, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)c1cc(C(F)(F)F)ccc1COc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: WSDHOXPMNXZHTN-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Binding affinity to His-LXRalpha/FLAG-RXRalpha (unknown origin) by FITC-labeled T0901317 based fluorescence polarization assay
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 472.46, ALogP 6.6, HBA 4, HBD 1, PSA 72.83, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)c1cc(C(F)(F)F)ccc1COc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: PQWDHMJJNVMINS-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Binding affinity to His-LXRalpha/FLAG-RXRalpha (unknown origin) by FITC-labeled T0901317 based fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 472.46, ALogP 6.6, HBA 4, HBD 1, PSA 72.83, QED 0.41
Compound (SMILES): CCN1c2ccc(F)cc2N=C(N[C@H]2CCN(C(=O)OC(C)(C)C)C2)c2cc(Cl)ccc21
InChIKey: GKEGWJJRPYLMOW-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Binding affinity to PAK4 (unknown origin) expressed in HEK293 cells after 1 hr by qPCR analysis
Measurement: Kd > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 458.97, ALogP 5.63, HBA 5, HBD 1, PSA 57.17, QED 0.63
Compound (SMILES): CCN1c2ccc(F)cc2N=C(N[C@H]2CCN(C(=O)NC(C)(C)C)C2)c2cc(Cl)ccc21
InChIKey: NIVBGOGCJSMNMG-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase PAK 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75914
Assay: Binding affinity to PAK3 (unknown origin) expressed in HEK293 cells after 1 hr by qPCR analysis
Measurement: Kd > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 457.98, ALogP 5.2, HBA 4, HBD 2, PSA 59.97, QED 0.65
Compound (SMILES): CC(C)NC(=O)N1CC[C@H](NC2=Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1
InChIKey: OINGHOPGNMYCAB-INIZCTEOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibition of recombinant human histamine H1 receptor
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 479.93, ALogP 5.06, HBA 4, HBD 2, PSA 59.97, QED 0.64
Compound (SMILES): O=C(Nc1ccc(I)cc1)C(=O)Nc1ccc(NC(=O)C(c2ccccc2)S(=O)(=O)O)cc1
InChIKey: WYXKKFORWNIOFC-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of phosphatase activity of human VHR using pNPP as a substrate after 10 mins by spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 579.37, ALogP 3.44, HBA 5, HBD 4, PSA 141.67, QED 0.2
Compound (SMILES): O=C(Nc1ccc(NC(=O)C(c2ccccc2)S(=O)(=O)O)cc1)C(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: UNNZCNDZZKUQJC-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of phosphatase activity of human VHR using pNPP as a substrate after 10 mins by spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 529.57, ALogP 4.5, HBA 5, HBD 4, PSA 141.67, QED 0.21
Compound (SMILES): CC(C)c1ccc(NC(=O)C(=O)Nc2ccc(NC(=O)C(c3ccccc3)S(=O)(=O)O)cc2)cc1
InChIKey: YIYXIVBATWWRQJ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of phosphatase activity of human VHR using pNPP as a substrate after 10 mins by spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.56, ALogP 3.95, HBA 5, HBD 4, PSA 141.67, QED 0.29
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3C(F)(F)F)c(Cl)c2)cc1
InChIKey: WYXIDCLTNIMPSC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)methyl)benzenesulfonamide-induced co-activator SRC1 peptide recruitment after 1 hr by FRET based LANCE assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 481.92, ALogP 6, HBA 3, HBD 1, PSA 63.24, QED 0.47
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIKey: CEICQMBWAQAIQX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-fused RORgamma LBD (unknown origin) expressed in HEK293T cells incubated for 48 hrs by luciferase based assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 532.37, ALogP 6.53, HBA 4, HBD 1, PSA 72.47, QED 0.38
Compound (SMILES): CS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIKey: AKJULTWNHWSAFM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgammat LBD transfected in HEK293T cell measured after 24 hrs by by dual-glo luciferase assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 518.34, ALogP 6.14, HBA 4, HBD 1, PSA 72.47, QED 0.43
Compound (SMILES): NS(=O)(=O)ONC(=O)OCc1ccccc1
InChIKey: GUJZEGLJDZAUGK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human carbonic anhydrase-1 by stopped-flow CO2 hydration assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 246.24, ALogP 0.05, HBA 5, HBD 2, PSA 107.72, QED 0.73
Compound (SMILES): NOS(=O)(=O)NC(=O)OCc1ccccc1
InChIKey: TXHBEDSSJFOOPV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human carbonic anhydrase-1 by stopped-flow CO2 hydration assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 246.24, ALogP 0.05, HBA 6, HBD 2, PSA 107.72, QED 0.73
Compound (SMILES): CC(=O)OC[C@H]1OC(NS(=O)(=O)ON)C=C[C@@H]1OC(C)=O
InChIKey: CRUYXMZMQKLMJW-QIIDTADFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human carbonic anhydrase-1 by stopped-flow CO2 hydration assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 324.31, ALogP -1.51, HBA 9, HBD 2, PSA 143.25, QED 0.34
Compound (SMILES): CC(=O)OC[C@H]1OC(NS(=O)(=O)ON)C=C[C@H]1OC(C)=O
InChIKey: CRUYXMZMQKLMJW-MGRQHWMJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human carbonic anhydrase-1 by stopped-flow CO2 hydration assay
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 324.31, ALogP -1.51, HBA 9, HBD 2, PSA 143.25, QED 0.34
Compound (SMILES): CC(=O)O[C@H]1C=CC(NS(=O)(=O)ON)OC1
InChIKey: KGAWISYQCSARQK-PKPIPKONSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human carbonic anhydrase-2 by stopped-flow CO2 hydration assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 252.25, ALogP -1.44, HBA 7, HBD 2, PSA 116.95, QED 0.36
Compound (SMILES): CC(=O)O[C@@H]1C=CC(NS(=O)(=O)ON)OC1
InChIKey: KGAWISYQCSARQK-ULUSZKPHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human carbonic anhydrase-2 by stopped-flow CO2 hydration assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 252.25, ALogP -1.44, HBA 7, HBD 2, PSA 116.95, QED 0.36
Compound (SMILES): CC(=O)O[C@@H]1C=CC(NS(=O)(=O)ON)O[C@H]1C
InChIKey: HTBWGIVJFMXHKP-LSBSRIOGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human carbonic anhydrase-2 by stopped-flow CO2 hydration assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 266.27, ALogP -1.06, HBA 7, HBD 2, PSA 116.95, QED 0.38
Compound (SMILES): NOS(=O)(=O)NC1C=C[C@H](O)[C@@H](CO)O1
InChIKey: LPNRCTNMIYFOQG-YRZWDFBDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human carbonic anhydrase-2 by stopped-flow CO2 hydration assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 240.24, ALogP -2.65, HBA 7, HBD 4, PSA 131.11, QED 0.31
Compound (SMILES): NOS(=O)(=O)NC1C=C[C@@H](O)[C@@H](CO)O1
InChIKey: LPNRCTNMIYFOQG-QYRBDRAASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human carbonic anhydrase-2 by stopped-flow CO2 hydration assay
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 240.24, ALogP -2.65, HBA 7, HBD 4, PSA 131.11, QED 0.31
Compound (SMILES): NOS(=O)(=O)NC1C=C[C@H](O)CO1
InChIKey: JGUXCVYNAUAHEG-ROLXFIACSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human carbonic anhydrase-2 by stopped-flow CO2 hydration assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 210.21, ALogP -2.02, HBA 6, HBD 3, PSA 110.88, QED 0.37
Compound (SMILES): NOS(=O)(=O)NC1C=C[C@@H](O)CO1
InChIKey: JGUXCVYNAUAHEG-CNZKWPKMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human carbonic anhydrase-2 by stopped-flow CO2 hydration assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 210.21, ALogP -2.02, HBA 6, HBD 3, PSA 110.88, QED 0.37
Compound (SMILES): C[C@@H]1OC(NS(=O)(=O)ON)C=C[C@H]1O
InChIKey: BLMASEQRUOGVSB-YRZWDFBDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human carbonic anhydrase-2 by stopped-flow CO2 hydration assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 224.24, ALogP -1.63, HBA 6, HBD 3, PSA 110.88, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: DGIDUHYNYYNKIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 390.47, ALogP 1.7, HBA 5, HBD 2, PSA 104.97, QED 0.83
Compound (SMILES): COc1cccc(N2CCN(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)c1
InChIKey: ANCXVCLFKMLGPH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 390.47, ALogP 1.7, HBA 5, HBD 2, PSA 104.97, QED 0.83
Compound (SMILES): CC(C)(C)c1ccc(N2CCN(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: CFRRLGJCKWVVRS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 416.55, ALogP 2.99, HBA 4, HBD 2, PSA 95.74, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N2CCN(c3ccccn3)CC2)cc1
InChIKey: FOBWNJXTXLXJRW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 361.43, ALogP 1.08, HBA 5, HBD 2, PSA 108.63, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: KWXYUGDPNTWQKV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 429.42, ALogP 2.1, HBA 5, HBD 2, PSA 108.63, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIKey: NESPBDIIPPWXAO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 429.42, ALogP 2.1, HBA 5, HBD 2, PSA 108.63, QED 0.78
Compound (SMILES): N#Cc1cccnc1N1CCN(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: FQGSDMLXGNWQGV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 386.44, ALogP 0.95, HBA 6, HBD 2, PSA 132.42, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1
InChIKey: IJJGNQUJORCACD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 430.41, ALogP 1.5, HBA 6, HBD 2, PSA 121.52, QED 0.76
Compound (SMILES): CC(C)(C)c1nc2c(s1)CCc1nc(NC(=O)N3CCC[C@H]3C(N)=O)sc1-2
InChIKey: JSMXJRIHRUPKQF-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using phosphatidylinositol as substrate preincubated for 15 mins followed by ATP addition measured after 1 hr by KinaseGlo luminescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 405.55, ALogP 3.14, HBA 6, HBD 2, PSA 101.21, QED 0.8
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)Nc1nc2c(s1)-c1nc(CC3CC3)sc1CC2
InChIKey: LJLSVPOGVRGWSF-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using phosphatidylinositol as substrate preincubated for 15 mins followed by ATP addition measured after 1 hr by KinaseGlo luminescence assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 403.53, ALogP 2.8, HBA 6, HBD 2, PSA 101.21, QED 0.82
Compound (SMILES): CC(C)(C)c1nc2c(s1)CCc1nc(NC(=O)N3CCC[C@@]3(C)C(N)=O)sc1-2
InChIKey: WHJMFYBWPAIUAU-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using phosphatidylinositol as substrate preincubated for 15 mins followed by ATP addition measured after 1 hr by KinaseGlo luminescence assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 419.58, ALogP 3.53, HBA 6, HBD 2, PSA 101.21, QED 0.78
Compound (SMILES): CC(C)(C)c1nc2c(s1)CCc1nc(NC(=O)N3CC[C@@H]4C[C@@]43C(N)=O)sc1-2
InChIKey: DSQLRBWAJKNKPQ-HOGDKLEQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using phosphatidylinositol as substrate preincubated for 15 mins followed by ATP addition measured after 1 hr by KinaseGlo luminescence assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 417.56, ALogP 3.14, HBA 6, HBD 2, PSA 101.21, QED 0.78
Compound (SMILES): C[C@H]1CCN(C(=O)Nc2nc3c(s2)-c2nc(C(C)(C)C)sc2CC3)[C@@H]1C(N)=O
InChIKey: LOEKGCYPMNBADZ-ZANVPECISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using phosphatidylinositol as substrate preincubated for 15 mins followed by ATP addition measured after 1 hr by KinaseGlo luminescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 419.58, ALogP 3.39, HBA 6, HBD 2, PSA 101.21, QED 0.78
Compound (SMILES): C[C@@H]1CCN(C(=O)Nc2nc3c(s2)-c2nc(C(C)(C)C)sc2CC3)[C@@H]1C(N)=O
InChIKey: LOEKGCYPMNBADZ-RNCFNFMXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using phosphatidylinositol as substrate preincubated for 15 mins followed by ATP addition measured after 1 hr by KinaseGlo luminescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 419.58, ALogP 3.39, HBA 6, HBD 2, PSA 101.21, QED 0.78
Compound (SMILES): C[C@@H]1CCN(C(=O)Nc2nc3c(s2)-c2nc(C(C)(C)C(F)(F)F)sc2CC3)[C@@H]1C(N)=O
InChIKey: LQQVYNRYFKKFLJ-PELKAZGASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using phosphatidylinositol as substrate preincubated for 15 mins followed by ATP addition measured after 1 hr by KinaseGlo luminescence assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 473.55, ALogP 3.93, HBA 6, HBD 2, PSA 101.21, QED 0.71
Compound (SMILES): CN(C)C[C@@H]1CCN(C(=O)Nc2nc3c(s2)-c2nc(C(C)(C)C)sc2CC3)[C@@H]1C(N)=O
InChIKey: HMBDRQWHUAJJFY-NHYWBVRUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using phosphatidylinositol as substrate preincubated for 15 mins followed by ATP addition measured after 1 hr by KinaseGlo luminescence assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 462.65, ALogP 2.93, HBA 7, HBD 2, PSA 104.45, QED 0.73
Compound (SMILES): CC(C)(C)c1ncc2c(n1)-c1sc(NC(=O)N3CCC[C@H]3C(N)=O)nc1CC2
InChIKey: OOYWVEZXHVXFMC-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using phosphatidylinositol as substrate preincubated for 15 mins followed by ATP addition measured after 1 hr by KinaseGlo luminescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 400.51, ALogP 2.48, HBA 6, HBD 2, PSA 114.1, QED 0.8
Compound (SMILES): CC(C)(C)c1ncc2c(n1)-c1sc(NC(=O)N3CCC[C@@]3(C)C(N)=O)nc1CC2
InChIKey: JYZYKGJQCOVFCW-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using phosphatidylinositol as substrate preincubated for 15 mins followed by ATP addition measured after 1 hr by KinaseGlo luminescence assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 414.54, ALogP 2.87, HBA 6, HBD 2, PSA 114.1, QED 0.78
Compound (SMILES): CC(C)(C)c1ncc2c(n1)-c1sc(NC(=O)N3CC[C@@H]4C[C@@]43C(N)=O)nc1CC2
InChIKey: OZLWXEHBSMJCEG-GIPWTMENSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using phosphatidylinositol as substrate preincubated for 15 mins followed by ATP addition measured after 1 hr by KinaseGlo luminescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 412.52, ALogP 2.48, HBA 6, HBD 2, PSA 114.1, QED 0.79
Compound (SMILES): C[C@@H]1CCN(C(=O)Nc2nc3c(s2)-c2nc(C(C)(C)C)ncc2CC3)[C@@H]1C(N)=O
InChIKey: NUGMMEMSYIUTGA-YGRLFVJLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using phosphatidylinositol as substrate preincubated for 15 mins followed by ATP addition measured after 1 hr by KinaseGlo luminescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 414.54, ALogP 2.72, HBA 6, HBD 2, PSA 114.1, QED 0.78
Compound (SMILES): C[C@@H]1CCN(C(=O)Nc2nc3c(s2)-c2nc(C(C)(C)C(F)(F)F)ncc2CC3)[C@@H]1C(N)=O
InChIKey: VPOMGPGTRWISIU-RNCFNFMXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using phosphatidylinositol as substrate preincubated for 15 mins followed by ATP addition measured after 1 hr by KinaseGlo luminescence assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 468.51, ALogP 3.27, HBA 6, HBD 2, PSA 114.1, QED 0.72
Compound (SMILES): CN(C)C[C@@H]1CCN(C(=O)Nc2nc3c(s2)-c2nc(C(C)(C)C)ncc2CC3)[C@@H]1C(N)=O
InChIKey: ZHLPTGBDNZRIHU-BBRMVZONSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using phosphatidylinositol as substrate preincubated for 15 mins followed by ATP addition measured after 1 hr by KinaseGlo luminescence assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 457.6, ALogP 2.27, HBA 7, HBD 2, PSA 117.34, QED 0.73
Compound (SMILES): CN(C)C[C@@]1(C(N)=O)CCCN1C(=O)Nc1nc2c(s1)-c1nc(C(C)(C)C)ncc1CC2
InChIKey: OZMJSLYUTMFRDT-JOCHJYFZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using phosphatidylinositol as substrate preincubated for 15 mins followed by ATP addition measured after 1 hr by KinaseGlo luminescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 457.6, ALogP 2.41, HBA 7, HBD 2, PSA 117.34, QED 0.73
Compound (SMILES): CN(C)[C@@H]1C[C@@H](C(N)=O)N(C(=O)Nc2nc3c(s2)-c2nc(C(C)(C)C)ncc2CC3)C1
InChIKey: DJRQRNRKULPYAV-OCCSQVGLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using phosphatidylinositol as substrate preincubated for 15 mins followed by ATP addition measured after 1 hr by KinaseGlo luminescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 443.58, ALogP 2.02, HBA 7, HBD 2, PSA 117.34, QED 0.75
Compound (SMILES): O=C1c2ccccc2CN1CCSC(=S)N1CCCCCC1
InChIKey: WEHDTZJWYLEHTE-UHFFFAOYSA-N
Target: Secreted mono- and diacylglycerol lipase LIP1 (SINGLE PROTEIN), Malassezia globosa (strain ATCC MYA-4612 / CBS 7966)(Dandruff-associated fungus)
UniProt: A8PUY1
Assay: Inhibition of Malassezia globosa CBS 7966 LIP1 incubated for 1 hr using monoolein substrate
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 334.51, ALogP 3.54, HBA 3, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2csc(C(C)C)n2)s1
InChIKey: ODHTUULNNXMEFK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 281.41, ALogP 3.66, HBA 5, HBD 1, PSA 54.88, QED 0.93
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(C(C)C)n1
InChIKey: QRCWOJJJPDWHMY-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 379.51, ALogP 3.18, HBA 6, HBD 2, PSA 101.21, QED 0.85
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(CC2CC2)n1
InChIKey: BDVSUNBERXCCGI-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 391.52, ALogP 3.01, HBA 6, HBD 2, PSA 101.21, QED 0.82
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(C2CCC2)n1
InChIKey: CMCCIKSQCKBNJH-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 391.52, ALogP 3.32, HBA 6, HBD 2, PSA 101.21, QED 0.83
Compound (SMILES): CCC(CC)c1nc(-c2sc(NC(=O)N3CCC[C@H]3C(N)=O)nc2C)cs1
InChIKey: ISNICYGFBLCYEB-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 407.57, ALogP 3.96, HBA 6, HBD 2, PSA 101.21, QED 0.76
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(C2(C)CC2)n1
InChIKey: XXOWXPDAXYCGMQ-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 391.52, ALogP 3.11, HBA 6, HBD 2, PSA 101.21, QED 0.84
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(N(C)C)n1
InChIKey: VLRJRFKUJYNZQW-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 380.5, ALogP 2.12, HBA 7, HBD 2, PSA 104.45, QED 0.85
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(-c2cccnc2)n1
InChIKey: RFKSRRZJNFPXGR-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 414.52, ALogP 3.12, HBA 7, HBD 2, PSA 114.1, QED 0.68
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(-c2ccccc2F)n1
InChIKey: XCWDLMRBJQYPBG-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 431.52, ALogP 3.86, HBA 6, HBD 2, PSA 101.21, QED 0.65
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(CN(C)C)n1
InChIKey: QOVJEAHPPYETGT-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 394.53, ALogP 2.12, HBA 7, HBD 2, PSA 104.45, QED 0.81
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(C2(C(F)(F)F)CC2)n1
InChIKey: RADFLGJFRCVWSV-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 445.49, ALogP 3.65, HBA 6, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): O=C(Nc1ccccn1)Nc1cccc2c1C1CC3(CCN1C2=O)OCCO3
InChIKey: CLICWNXOVVYVTM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-tagged DYRK1A expressed in Escherichia coli
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 380.4, ALogP 2.76, HBA 5, HBD 2, PSA 92.79, QED 0.84
Compound (SMILES): O=C(Nc1ccccn1)Nc1cccc2c1C1CC3(CCN1C2=O)SCCS3
InChIKey: VYIRYOGIKCRYCM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-tagged DYRK1A expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.54, ALogP 4.19, HBA 5, HBD 2, PSA 74.33, QED 0.77
Compound (SMILES): CO[C@@H]1CCN2C(=O)c3cccc(NC(=O)Nc4ccccn4)c3[C@@H]2C1
InChIKey: LNDFIOHOUFFVLV-DOMZBBRYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-tagged DYRK1A expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.39, ALogP 3.03, HBA 4, HBD 2, PSA 83.56, QED 0.89
Compound (SMILES): O=C1CCN2C(=O)c3cccc(NC(=O)Nc4ccccn4)c3C2C1
InChIKey: POPKHYULCRSZPJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-tagged DYRK1A expressed in Escherichia coli
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.35, ALogP 2.59, HBA 4, HBD 2, PSA 91.4, QED 0.88
Compound (SMILES): O=C(Nc1ccccn1)Nc1cccc2c1[C@@H]1C[C@H](O)CCN1C2=O
InChIKey: IARSDYUAZJAUIM-RISCZKNCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-tagged DYRK1A expressed in Escherichia coli
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 338.37, ALogP 2.38, HBA 4, HBD 3, PSA 94.56, QED 0.78
Compound (SMILES): O=C(Nc1cnccn1)Nc1cccc2c1C1CC3(CCN1C2=O)OCCO3
InChIKey: DATQQCAISHVBKS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-tagged DYRK1A expressed in Escherichia coli
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 381.39, ALogP 2.15, HBA 6, HBD 2, PSA 105.68, QED 0.83
Compound (SMILES): CC(C)(C)OC(=O)c1cc(C(F)(F)F)ccc1COc1ccc(-c2cccc(CC(=O)O)c2)cc1
InChIKey: JVNKOHAYLUAZLM-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Binding affinity to His-LXRalpha/FLAG-RXRalpha (unknown origin) by FITC-labeled T0901317 based fluorescence polarization assay
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 486.49, ALogP 6.53, HBA 4, HBD 1, PSA 72.83, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)c1cc(C(F)(F)F)ccc1COc1ccc(-c2ccc(CC(=O)O)cc2)cc1
InChIKey: YOYQINDKUAALSH-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Binding affinity to His-LXRalpha/FLAG-RXRalpha (unknown origin) by FITC-labeled T0901317 based fluorescence polarization assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 486.49, ALogP 6.53, HBA 4, HBD 1, PSA 72.83, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)c1c(COc2ccc(-c3cccc(CC(=O)O)c3)cc2)ccc(C(F)(F)F)c1O
InChIKey: UNORXFZZRFAMMK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha expressed in African green monkey kidney CV1 cells co-expressing pTAL-LXRE including LXR response element incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 502.49, ALogP 6.24, HBA 5, HBD 2, PSA 93.06, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)c1c(COc2ccc(-c3ccc(CC(=O)O)cc3)cc2)ccc(C(F)(F)F)c1O
InChIKey: XWHRMVBUKJEZFY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha expressed in African green monkey kidney CV1 cells co-expressing pTAL-LXRE including LXR response element incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 502.49, ALogP 6.24, HBA 5, HBD 2, PSA 93.06, QED 0.37
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: MTTXEONPPSHVNT-CDYHHZRJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human delta opioid receptor transfected in HN9.10 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 960.33, ALogP 4.37, HBA 9, HBD 8, PSA 233.84, QED 0.04
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IQGTUPXJLRMAOA-OHQNULFHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human delta opioid receptor transfected in HN9.10 cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 868.83, ALogP 4.6, HBA 8, HBD 7, PSA 204.74, QED 0.05
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VUBAEISRKSELTE-OGPKSRJFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human delta opioid receptor transfected in HN9.10 cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 721.66, ALogP 3.87, HBA 7, HBD 6, PSA 175.64, QED 0.09
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZASPFNTXFLESNS-PLZPTFKGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human delta opioid receptor transfected in HN9.10 cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 700.61, ALogP 3.53, HBA 7, HBD 5, PSA 159.85, QED 0.13
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ADPQCWUGLGBPRO-ISCRSJHHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human delta opioid receptor transfected in HN9.10 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 664.6, ALogP 4.76, HBA 6, HBD 5, PSA 146.54, QED 0.12
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZGKMSCDQIDVSIK-FNFCYJGBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human delta opioid receptor transfected in HN9.10 cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 692.66, ALogP 5.37, HBA 6, HBD 5, PSA 146.54, QED 0.11
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HVVQYXZAJOSRJZ-FNFCYJGBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human delta opioid receptor transfected in HN9.10 cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 691.67, ALogP 4.95, HBA 5, HBD 6, PSA 149.34, QED 0.12
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4NC3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: JEZPTRWWXISMOA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 414.47, ALogP 3.57, HBA 7, HBD 1, PSA 86.86, QED 0.55
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(C)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: SODNOGGJVPEWAA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 428.5, ALogP 3.6, HBA 7, HBD 0, PSA 78.07, QED 0.5
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(CCF)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: FZHXXZPDCPJXBX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 460.51, ALogP 3.94, HBA 7, HBD 0, PSA 78.07, QED 0.44
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(CC(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: SJBGKCDSJWOJOX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 478.5, ALogP 4.23, HBA 7, HBD 0, PSA 78.07, QED 0.41
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: XTDMUNFAEQAMTP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 496.49, ALogP 4.53, HBA 7, HBD 0, PSA 78.07, QED 0.41
Compound (SMILES): COc1cc(-c2cn(C3CCc4ccccc4N(CC4CC4)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: BIACFOILHHDYPR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells expressing beta-APP C-terminal fragment SPA4CT assessed as decrease of amyloid beta-42 level by electrochemiluminescent method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 468.56, ALogP 4.38, HBA 7, HBD 0, PSA 78.07, QED 0.42