lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1ccc(C(F)(F)F)cc1
InChIKey: JEKPMMKYMMSUBJ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 402.4, ALogP 4.82, HBA 5, HBD 1, PSA 59.81, QED 0.53
Compound (SMILES): O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1cccc(Cl)c1
InChIKey: RPKGMUQQOWFZSB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 368.85, ALogP 4.45, HBA 5, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1cccc(Cl)c1Cl
InChIKey: RGECEZRUUZNDBV-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 403.29, ALogP 5.11, HBA 5, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): N#Cc1cc(NC(=O)Cn2c(-c3cscn3)nc3ccccc32)ccc1Cl
InChIKey: MTMZBNWINAKSGB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 393.86, ALogP 4.32, HBA 6, HBD 1, PSA 83.6, QED 0.56
Compound (SMILES): CC(C(=O)Nc1ccc(Cl)cc1)n1c(-c2cscn2)nc2ccccc21
InChIKey: ARKCJMVEKXOJEU-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 382.88, ALogP 5.01, HBA 5, HBD 1, PSA 59.81, QED 0.54
Compound (SMILES): O=C(Cn1c(-c2nccs2)nc2ccccc21)Nc1ccc(Cl)cc1
InChIKey: LFVKNKXBNXJATI-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 368.85, ALogP 4.45, HBA 5, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): CC(C(=O)Nc1ccc(Cl)cc1)n1c(-c2nccs2)nc2ccccc21
InChIKey: RWPNFSGNIVOHFV-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 382.88, ALogP 5.01, HBA 5, HBD 1, PSA 59.81, QED 0.54
Compound (SMILES): O=C(Cn1c(-c2nccs2)nc2ccccc21)Nc1ccc(Cl)c(Cl)c1
InChIKey: SPNOTYSLAPACTA-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 403.29, ALogP 5.11, HBA 5, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): O=C(Cn1c(-c2nccs2)nc2ccccc21)Nc1ccc2ccccc2c1
InChIKey: CAPDSDAUQGFESQ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 384.46, ALogP 4.95, HBA 5, HBD 1, PSA 59.81, QED 0.48
Compound (SMILES): O=C(Cn1c(-c2cncs2)nc2ccccc21)Nc1ccc(Cl)cc1
InChIKey: PWNZHWBKHSCYQV-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 368.85, ALogP 4.45, HBA 5, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): O=C(Cn1c(-c2cccs2)nc2ccccc21)Nc1ccc(Cl)cc1
InChIKey: JQQSXLGQRAVIKP-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 367.86, ALogP 5.06, HBA 4, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): Cn1cc(-c2nc3ccccc3n2CC(=O)Nc2ccc(Cl)cc2)cn1
InChIKey: WSXYDEWTVJALEJ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 365.82, ALogP 3.73, HBA 5, HBD 1, PSA 64.74, QED 0.6
Compound (SMILES): O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(Cl)cc1
InChIKey: CEWKQYJGFZQFHU-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 362.82, ALogP 4.39, HBA 4, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(Cl)c(Cl)c1
InChIKey: GQOPVMRKZGYUEG-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 397.26, ALogP 5.04, HBA 4, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc2ccccc2c1
InChIKey: XYCMWFINXXFAFG-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 378.44, ALogP 4.89, HBA 4, HBD 1, PSA 59.81, QED 0.48
Compound (SMILES): N#Cc1cc(NC(=O)Cn2c(-c3ccccn3)nc3ccccc32)ccc1Cl
InChIKey: PIJPJXHUGRJBJP-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 387.83, ALogP 4.26, HBA 5, HBD 1, PSA 83.6, QED 0.57
Compound (SMILES): O=C(Cn1c(-c2ccc[nH]2)nc2ccccc21)Nc1ccc(Cl)cc1
InChIKey: XKEKDEYETNCKLO-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 350.81, ALogP 4.32, HBA 3, HBD 2, PSA 62.71, QED 0.58
Compound (SMILES): O=C(Cn1c(-c2ncco2)nc2ccccc21)Nc1ccc(Cl)cc1
InChIKey: ZYNDDSSIMFYWDB-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 352.78, ALogP 3.98, HBA 5, HBD 1, PSA 72.95, QED 0.6
Compound (SMILES): O=C(Cn1c(-c2ccccc2)nc2ccccc21)Nc1ccc(Cl)cc1
InChIKey: ASYGQDSJBNRVJA-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 361.83, ALogP 5, HBA 3, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): O=C(Cn1c(-c2ccc(F)cc2)nc2ccccc21)Nc1ccc(Cl)cc1
InChIKey: ARQWQXPRWUSIJT-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 379.82, ALogP 5.13, HBA 3, HBD 1, PSA 46.92, QED 0.53
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
InChIKey: DNVXATUJJDPFDM-KRWDZBQOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human Raji cells assessed as reduction of MYC expression after 4 hrs
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 457, ALogP 5.53, HBA 7, HBD 0, PSA 69.37, QED 0.49
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1NC1CCCCC1
InChIKey: PYHOXMAWNFWUFP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Effective concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1b Hepatitis C virus
Measurement: EC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 438.51, ALogP 3.14, HBA 7, HBD 3, PSA 112.79, QED 0.58
Compound (SMILES): Fc1ccccc1-c1nc2ccn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1
InChIKey: XBEQSQDCBSKCHJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus genotype 1b NS5B RNA-dependent-RNA polymerase
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 517.41, ALogP 6.73, HBA 5, HBD 0, PSA 56.49, QED 0.25
Compound (SMILES): O=C(O)CCCSCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(Cl)c1
InChIKey: ZEQIDWZOBUPIGE-JFDVKVQISA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 411.95, ALogP 3.39, HBA 4, HBD 2, PSA 77.84, QED 0.43
Compound (SMILES): N#Cc1c(-c2ccc(-c3ccccc3OC(F)(F)F)cc2)nc2ccncc2c1O
InChIKey: VHBHGRJDLFMVBX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B catalytic domain using cAMP as substrate preincubated for 20 mins measured after 4 hrs
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 407.35, ALogP 5.44, HBA 5, HBD 1, PSA 79.03, QED 0.49
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCSc2ccc(C(=O)O)s2)c1
InChIKey: WPYAKNLHOYCWAN-AAXUHFPESA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 431.58, ALogP 4, HBA 5, HBD 2, PSA 77.84, QED 0.46
Compound (SMILES): O=C(O)CCc1cccc(N2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(Cl)c2)c1
InChIKey: XUWVCPYSUSCWLU-YVRUHCSNSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 413.9, ALogP 4.01, HBA 3, HBD 2, PSA 77.84, QED 0.64
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2Cc2cccc(CC(=O)O)c2)c1
InChIKey: PLTQLAIXNAHXJI-PCBIHFGQSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.48, ALogP 3.27, HBA 3, HBD 2, PSA 77.84, QED 0.68
Compound (SMILES): O=C(O)Cc1cccc(CCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(Cl)c2)c1
InChIKey: UWSCJMNTBCHLKW-ORMBLBCUSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.93, ALogP 3.66, HBA 3, HBD 2, PSA 77.84, QED 0.6
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(Cl)c2)s1
InChIKey: FISCKHIBKSXUOC-JFDVKVQISA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 433.96, ALogP 4.18, HBA 4, HBD 2, PSA 77.84, QED 0.58
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(-c3ccccc3)c2)n1
InChIKey: TZZLWYONQVXDRN-JEUBMUGFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 494.64, ALogP 4.75, HBA 6, HBD 2, PSA 90.73, QED 0.31
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(-c3ccc(Cl)cc3)c2)n1
InChIKey: FZLGDIHXQOETBY-PCBIHFGQSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 529.08, ALogP 5.4, HBA 6, HBD 2, PSA 90.73, QED 0.27
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(-c3ccc4ccccc4c3)c2)n1
InChIKey: PKTGJPBPSDSGSS-LRDZJWBWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 544.7, ALogP 5.9, HBA 6, HBD 2, PSA 90.73, QED 0.19
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)O
InChIKey: JZHJLBPBQKPTNX-UBHSHLNASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Binding affinity to COX2 by surface plasmon resonance spectroscopy
Measurement: Kd = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 394.45, ALogP -0.99, HBA 6, HBD 7, PSA 157.54, QED 0.27
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3n2)CC1
InChIKey: YTKHAHHJHBKCSP-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha/p85alpha
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 496.6, ALogP 1.19, HBA 9, HBD 1, PSA 111.96, QED 0.44
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2nc3c(N4CCOCC4)nc(-c4cccc5[nH]ncc45)cn3c2Br)CC1
InChIKey: ABOMOADQIGPATC-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha/p85alpha
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 575.49, ALogP 1.95, HBA 9, HBD 1, PSA 111.96, QED 0.38
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3c(C#N)c(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3n2)CC1
InChIKey: JZTGIORHYWJCNQ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha/p85alpha
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 521.61, ALogP 1.06, HBA 10, HBD 1, PSA 135.75, QED 0.41
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3c(Cl)c(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3n2)CC1
InChIKey: HLDCXWKYXYQREF-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha/p85alpha
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 531.04, ALogP 1.84, HBA 9, HBD 1, PSA 111.96, QED 0.42
Compound (SMILES): CNC(=O)c1cn2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2n1
InChIKey: MANMLCIYGOEBFM-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha/p85alpha
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 377.41, ALogP 1.47, HBA 7, HBD 2, PSA 100.44, QED 0.56
Compound (SMILES): O=C(NCCN1CCOCC1)c1cn2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2n1
InChIKey: YUVFYCPOFNWZOH-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha/p85alpha
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 476.54, ALogP 1.17, HBA 9, HBD 2, PSA 112.91, QED 0.43
Compound (SMILES): CN(C)CCCNC(=O)c1cn2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2n1
InChIKey: GOKBGUCIHYFXGK-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha/p85alpha
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 448.53, ALogP 1.79, HBA 8, HBD 2, PSA 103.68, QED 0.42
Compound (SMILES): COCCCNC(=O)c1cn2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2n1
InChIKey: NVUXGYQVPVQMTL-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha/p85alpha
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 435.49, ALogP 1.88, HBA 8, HBD 2, PSA 109.67, QED 0.43
Compound (SMILES): O=C(NO)[C@@H]1CSCN1S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: UCAJNLLYTGJPBY-HNNXBMFYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 414.89, ALogP 2.7, HBA 6, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): O=C(NO)[C@@H]1CSCN1S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIKey: WIOGWLUNCZARAP-HNNXBMFYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 398.44, ALogP 2.19, HBA 6, HBD 2, PSA 95.94, QED 0.59
Compound (SMILES): O=C(NO)[C@@H]1C[S+]([O-])CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: FYFJMQCWKQDEQR-FZADBTJQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.45, ALogP 0.94, HBA 5, HBD 2, PSA 109.77, QED 0.47
Compound (SMILES): O=C(NO)[C@@H]1CS(=O)(=O)CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: VVEIZVKRPYJCPP-HNNXBMFYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 396.45, ALogP 0.6, HBA 6, HBD 2, PSA 120.85, QED 0.58
Compound (SMILES): O=C(NO)[C@@H]1CS(=O)(=O)CN1S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: LXQUQEBAZBLBEJ-HNNXBMFYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 446.89, ALogP 1.38, HBA 7, HBD 2, PSA 130.08, QED 0.52
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(C(=O)NC(C)(C)C)cc1
InChIKey: OASJNGGOUCKBLZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in Cos7 cells assessed as inhibition of dihydrotestosterone-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 420.94, ALogP 5.13, HBA 4, HBD 1, PSA 70.71, QED 0.64
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(C(=O)NCC(C)(C)O)cc1
InChIKey: ALMASABXCFFRHW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in Cos7 cells assessed as inhibition of dihydrotestosterone-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 436.94, ALogP 4.11, HBA 5, HBD 2, PSA 90.94, QED 0.61
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(C(=O)N2CCOCC2)cc1
InChIKey: FOEGMCMLXFDQTK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in Cos7 cells assessed as inhibition of dihydrotestosterone-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 434.93, ALogP 4.08, HBA 5, HBD 0, PSA 71.15, QED 0.62
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Oc1ccc(C(=O)NCC(C)(C)O)cc1
InChIKey: GQTKYRSGBNQPSZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in Cos7 cells assessed as inhibition of dihydrotestosterone-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 438.92, ALogP 4.31, HBA 6, HBD 2, PSA 100.17, QED 0.6
Compound (SMILES): Cc1nn(-c2ccc(C#N)cc2)c(C)c1Cc1ccc(F)cc1
InChIKey: RGTOVMNBRPZHNO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in Cos7 cells assessed as inhibition of dihydrotestosterone-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 305.36, ALogP 4.09, HBA 3, HBD 0, PSA 41.61, QED 0.73
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(F)cc1
InChIKey: XPBGWWALRCLTNG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in Cos7 cells assessed as inhibition of dihydrotestosterone-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 339.8, ALogP 4.74, HBA 3, HBD 0, PSA 41.61, QED 0.69
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(C(F)(F)F)c2)c(C)c1Cc1ccc(F)cc1
InChIKey: ANRVJQZMCWCTRO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in Cos7 cells assessed as inhibition of dihydrotestosterone-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 373.35, ALogP 5.11, HBA 3, HBD 0, PSA 41.61, QED 0.6
Compound (SMILES): Cc1nn(-c2ccc(C#N)cc2Cl)c(C)c1Cc1ccc(F)cc1
InChIKey: MQQBJQWLIILIBT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in Cos7 cells assessed as inhibition of dihydrotestosterone-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.8, ALogP 4.74, HBA 3, HBD 0, PSA 41.61, QED 0.69
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Oc1ccc(F)cc1
InChIKey: NZJFTKHALUDEJG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in Cos7 cells assessed as inhibition of dihydrotestosterone-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 341.77, ALogP 4.95, HBA 4, HBD 0, PSA 50.84, QED 0.68
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1-c1ccc(F)cc1
InChIKey: PEIRPJCUYQRMEP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in Cos7 cells assessed as inhibition of dihydrotestosterone-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 325.77, ALogP 4.82, HBA 3, HBD 0, PSA 41.61, QED 0.68
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1CCc1ccc(F)cc1
InChIKey: CUFOUBWWDMDBOO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in Cos7 cells assessed as inhibition of dihydrotestosterone-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 353.83, ALogP 4.94, HBA 3, HBD 0, PSA 41.61, QED 0.67
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1C(O)c1ccc(F)cc1
InChIKey: BXNHDJGRDAQOBY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in Cos7 cells assessed as inhibition of dihydrotestosterone-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 355.8, ALogP 4.24, HBA 4, HBD 1, PSA 61.84, QED 0.76
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccccc1C(N)=O
InChIKey: OSJROZNFBVPGFC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in Cos7 cells assessed as inhibition of dihydrotestosterone-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.84, ALogP 3.7, HBA 4, HBD 1, PSA 84.7, QED 0.77
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1cccc(C(N)=O)c1
InChIKey: IFGMYGAMCFVJHX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in Cos7 cells assessed as inhibition of dihydrotestosterone-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 364.84, ALogP 3.7, HBA 4, HBD 1, PSA 84.7, QED 0.77
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(C(N)=O)cc1
InChIKey: CKVDWHPYDSGXOE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in Cos7 cells assessed as inhibition of dihydrotestosterone-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 364.84, ALogP 3.7, HBA 4, HBD 1, PSA 84.7, QED 0.77
Compound (SMILES): CNC(=O)c1ccc(Cc2c(C)nn(-c3ccc(C#N)c(Cl)c3)c2C)cc1
InChIKey: JGFSAEQPUVZUQS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in Cos7 cells assessed as inhibition of dihydrotestosterone-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 378.86, ALogP 3.96, HBA 4, HBD 1, PSA 70.71, QED 0.75
Compound (SMILES): CC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccc(F)c(F)c2)c(Cl)c1
InChIKey: VIEBGHIBCUYPNE-VWNXMTODSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 468.98, ALogP 5.82, HBA 2, HBD 2, PSA 41.13, QED 0.48
Compound (SMILES): CC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2cccnc2)c(Cl)c1
InChIKey: JZXXXZXRYGKIQA-NOZRDPDXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 433.98, ALogP 4.94, HBA 3, HBD 2, PSA 54.02, QED 0.58
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(C(=O)N(C)C)cc1
InChIKey: IAPIKKTVKAJTMM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in Cos7 cells assessed as inhibition of dihydrotestosterone-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 392.89, ALogP 4.31, HBA 4, HBD 0, PSA 61.92, QED 0.66
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(C(=O)NCCO)cc1
InChIKey: XRAZUBLICLLKJD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in Cos7 cells assessed as inhibition of dihydrotestosterone-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 408.89, ALogP 3.33, HBA 5, HBD 2, PSA 90.94, QED 0.65
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Oc1ccc(C(=O)N2CCOCC2)cc1
InChIKey: JJIMFZACOOJEFI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in Cos7 cells assessed as inhibition of dihydrotestosterone-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 436.9, ALogP 4.28, HBA 6, HBD 0, PSA 80.38, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(Oc2c(C)nn(-c3ccc(C#N)c(Cl)c3)c2C)nc1
InChIKey: ASDXIYXXKOHKBW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in Cos7 cells assessed as inhibition of dihydrotestosterone-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.82, ALogP 4.16, HBA 6, HBD 1, PSA 92.83, QED 0.73
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Oc1ccc(NC(=O)C(C)(C)C)cn1
InChIKey: LIUZXHGDAOUZLO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in Cos7 cells assessed as inhibition of dihydrotestosterone-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 423.9, ALogP 5.19, HBA 6, HBD 1, PSA 92.83, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(Oc2c(C)nn(-c3ccc(C#N)c(Cl)c3)c2C)cn1
InChIKey: FLZCQJTYQLNSBX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in Cos7 cells assessed as inhibition of dihydrotestosterone-induced luciferase activity after 24 hrs by reporter gene assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 381.82, ALogP 4.16, HBA 6, HBD 1, PSA 92.83, QED 0.73
Compound (SMILES): CC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)c(C)c1
InChIKey: KXYKMUNCCMRISX-UHSQPCAPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 476.57, ALogP 5.12, HBA 3, HBD 2, PSA 50.36, QED 0.54
Compound (SMILES): COCC(F)(F)COCc1ccc([C@@]2(O)CCNC[C@@H]2c2ccc(-c3ccccc3CCNC(C)=O)cc2C)cc1
InChIKey: IWJPAZAMBMFUOO-VTIYRKAUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 566.69, ALogP 5.1, HBA 5, HBD 3, PSA 79.82, QED 0.28
Compound (SMILES): CC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c(Cl)c1
InChIKey: UMQZMTNEQMDJIG-NOZRDPDXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 464.01, ALogP 4.25, HBA 4, HBD 2, PSA 63.13, QED 0.57
Compound (SMILES): CCC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c(Cl)c1
InChIKey: SIEZTYFZHKKXOQ-NOZRDPDXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 478.04, ALogP 4.64, HBA 4, HBD 2, PSA 63.13, QED 0.52
Compound (SMILES): COC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c(Cl)c1
InChIKey: IEHPGROMDBPGLH-VWNXMTODSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 480.01, ALogP 4.46, HBA 5, HBD 2, PSA 72.36, QED 0.55
Compound (SMILES): CCOC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c(Cl)c1
InChIKey: LKTNMPJKOYDWSA-NOZRDPDXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 494.04, ALogP 4.86, HBA 5, HBD 2, PSA 72.36, QED 0.49
Compound (SMILES): CC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c(C)c1
InChIKey: XFWYGUIBGIDKJT-NAKRPHOHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 464.56, ALogP 4.58, HBA 3, HBD 3, PSA 61.36, QED 0.5
Compound (SMILES): CC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@]23OC(=O)c2cc(F)c(F)cc23)c(C)c1
InChIKey: FIFCWVYDHYLFKR-IRPSRAIASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 490.55, ALogP 4.76, HBA 4, HBD 2, PSA 67.43, QED 0.51
Compound (SMILES): COC[C@H](C)COCc1ccc([C@@]2(O)CCNC[C@@H]2c2ccc(-c3ccccc3CCNC(C)=O)cc2C)cc1
InChIKey: QUFANDXAWBYANX-MITYIVFKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 544.74, ALogP 5.1, HBA 5, HBD 3, PSA 79.82, QED 0.3
Compound (SMILES): O=C(c1cccn2ccnc12)N1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: USTBGZUJKCBYAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from recombinant human 5HT2A receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 370.4, ALogP 2.61, HBA 4, HBD 0, PSA 40.85, QED 0.71
Compound (SMILES): O=c1cc(N2CCOCC2)nc2n(Cc3cccc(Cl)c3Cl)ccn12
InChIKey: YGCPMTVIAJZRNZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by time-resolved FRET displacement assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 379.25, ALogP 2.69, HBA 6, HBD 0, PSA 51.77, QED 0.7
Compound (SMILES): O=c1cc(N2CCOCC2)nc2n(Cc3cccc4ccccc34)ccn12
InChIKey: QWHPGKXSNCLNSL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by time-resolved FRET displacement assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 360.42, ALogP 2.53, HBA 6, HBD 0, PSA 51.77, QED 0.56
Compound (SMILES): O=c1cc(N2CCOCC2)nc2n(Cc3ccccc3F)ccn12
InChIKey: SUDUTFLXOYBDFR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by time-resolved FRET displacement assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 328.35, ALogP 1.52, HBA 6, HBD 0, PSA 51.77, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)nc2n(Cc3cccc(F)c3)ccn12
InChIKey: URLLKDURBUJMEL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by time-resolved FRET displacement assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 328.35, ALogP 1.52, HBA 6, HBD 0, PSA 51.77, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)nc2n(Cc3ccc(F)cc3)ccn12
InChIKey: KOFJXLFVCMNTSJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by time-resolved FRET displacement assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 328.35, ALogP 1.52, HBA 6, HBD 0, PSA 51.77, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)nc2n(Cc3cccc(Cl)c3)ccn12
InChIKey: FQPKUBYUHINQBQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by time-resolved FRET displacement assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 344.8, ALogP 2.03, HBA 6, HBD 0, PSA 51.77, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)nc2n(Cc3ccc(Cl)cc3)ccn12
InChIKey: BOILDBASEKUBPD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by time-resolved FRET displacement assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 344.8, ALogP 2.03, HBA 6, HBD 0, PSA 51.77, QED 0.73
Compound (SMILES): Cc1ccccc1Cn1ccn2c(=O)cc(N3CCOCC3)nc12
InChIKey: NIKZHXWCQGUKKR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by time-resolved FRET displacement assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 324.38, ALogP 1.69, HBA 6, HBD 0, PSA 51.77, QED 0.74
Compound (SMILES): Cc1cccc(Cn2ccn3c(=O)cc(N4CCOCC4)nc23)c1
InChIKey: VIIPRIGPMMNKHX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by time-resolved FRET displacement assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 324.38, ALogP 1.69, HBA 6, HBD 0, PSA 51.77, QED 0.74
Compound (SMILES): O=c1cc(N2CCOCC2)nc2n(Cc3cccc(C(F)(F)F)c3)ccn12
InChIKey: QRXNLIGZNSTYED-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by time-resolved FRET displacement assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 378.35, ALogP 2.4, HBA 6, HBD 0, PSA 51.77, QED 0.7
Compound (SMILES): O=c1cc(N2CCOCC2)nc2n(Cc3ccc(Cl)c(Cl)c3)ccn12
InChIKey: WUDSDJMJLCBDLN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by time-resolved FRET displacement assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 379.25, ALogP 2.69, HBA 6, HBD 0, PSA 51.77, QED 0.7
Compound (SMILES): O=c1cc(N2CCOCC2)nc2n(Cc3ccc(F)c(Cl)c3)ccn12
InChIKey: BVGKBKHOLCLQFL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by time-resolved FRET displacement assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 362.79, ALogP 2.17, HBA 6, HBD 0, PSA 51.77, QED 0.72
Compound (SMILES): Cc1c(Cn2ccn3c(=O)cc(N4CCOCC4)nc23)cccc1C(F)(F)F
InChIKey: SHFNZWGTTMHHKB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by time-resolved FRET displacement assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 392.38, ALogP 2.71, HBA 6, HBD 0, PSA 51.77, QED 0.69
Compound (SMILES): Cc1cn2c(=O)cc(N3CCOCC3)nc2n1Cc1cccc(Cl)c1Cl
InChIKey: SQIHDUNGUKRZME-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by time-resolved FRET displacement assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 393.27, ALogP 3, HBA 6, HBD 0, PSA 51.77, QED 0.69
Compound (SMILES): Cc1c(Cn2c(C)cn3c(=O)cc(N4CCOCC4)nc23)cccc1C(F)(F)F
InChIKey: UOYCMRSNQQOELB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta-mediated AKT phosphorylation at serine 473 in PTEN wild type human HCC1954 cells
Measurement: IC50 > 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 406.41, ALogP 3.02, HBA 6, HBD 0, PSA 51.77, QED 0.67
Compound (SMILES): CCc1cn2c(=O)cc(N3CCOCC3)nc2n1Cc1cccc(C(F)(F)F)c1C
InChIKey: ZHTQEYBVQUWXBP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by time-resolved FRET displacement assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 420.44, ALogP 3.27, HBA 6, HBD 0, PSA 51.77, QED 0.65
Compound (SMILES): O=c1cc(N2CCOCC2)nc2n(Cc3cccc(Cl)c3Cl)c3ccccc3n12
InChIKey: MVKZSBQFBOMMRN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by time-resolved FRET displacement assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 429.31, ALogP 3.84, HBA 6, HBD 0, PSA 51.77, QED 0.5
Compound (SMILES): Cc1c(C)n2c(=O)cc(N3CCOCC3)nc2n1Cc1cccc(Cl)c1Cl
InChIKey: DCNAOEZNPKEETM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by time-resolved FRET displacement assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 407.3, ALogP 3.3, HBA 6, HBD 0, PSA 51.77, QED 0.67
Compound (SMILES): Cc1c(Cn2c(C)c(C)n3c(=O)cc(N4CCOCC4)nc23)cccc1C(F)(F)F
InChIKey: OPPWXPBWFXJSQN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by time-resolved FRET displacement assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 420.44, ALogP 3.32, HBA 6, HBD 0, PSA 51.77, QED 0.65
Compound (SMILES): O=c1cc(N2CCOCC2)nc2n(Cc3cccc4ccccc34)c3ccccc3n12
InChIKey: SNCCTCHDKTWTRJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by time-resolved FRET displacement assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 410.48, ALogP 3.69, HBA 6, HBD 0, PSA 51.77, QED 0.46
Compound (SMILES): Cc1c(Cn2c3ccccc3n3c(=O)cc(N4CCOCC4)nc23)cccc1C(F)(F)F
InChIKey: FAIJIDJLCPUEEX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by time-resolved FRET displacement assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 442.44, ALogP 3.86, HBA 6, HBD 0, PSA 51.77, QED 0.48
Compound (SMILES): O=c1c(F)c(N2CCOCC2)nc2n(Cc3cccc(Cl)c3Cl)ccn12
InChIKey: UMOMABKQZQXMHW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by time-resolved FRET displacement assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 397.24, ALogP 2.83, HBA 6, HBD 0, PSA 51.77, QED 0.68
Compound (SMILES): O=c1nc(N2CCOCC2)cc2n(Cc3cccc(Cl)c3Cl)ccn12
InChIKey: KPEHNRYQSSGARF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by time-resolved FRET displacement assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 379.25, ALogP 2.69, HBA 6, HBD 0, PSA 51.77, QED 0.7
Compound (SMILES): Cc1c(Cn2ccn3c(=O)nc(N4CCOCC4)cc23)cccc1C(F)(F)F
InChIKey: CPOSSPYZTUNDSV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by time-resolved FRET displacement assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 392.38, ALogP 2.71, HBA 6, HBD 0, PSA 51.77, QED 0.69
Compound (SMILES): CC1CN(c2cc(=O)n3ccn(Cc4cccc(Cl)c4Cl)c3n2)CCO1
InChIKey: JDQCHVPEXLIUAD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by time-resolved FRET displacement assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 393.27, ALogP 3.08, HBA 6, HBD 0, PSA 51.77, QED 0.69
Compound (SMILES): CC1(C)CN(c2cc(=O)n3ccn(Cc4cccc(Cl)c4Cl)c3n2)CCO1
InChIKey: DLFJDTZVMJKBQH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by time-resolved FRET displacement assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 407.3, ALogP 3.47, HBA 6, HBD 0, PSA 51.77, QED 0.67
Compound (SMILES): Cc1c(Cn2ccn3c(=O)cc(N4CCOC(C)C4)nc23)cccc1C(F)(F)F
InChIKey: VYOJFSXRCPAYQT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by time-resolved FRET displacement assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 406.41, ALogP 3.1, HBA 6, HBD 0, PSA 51.77, QED 0.67
Compound (SMILES): Cc1c(Cn2ccn3c(=O)cc(N4CCO[C@@H](C)C4)nc23)cccc1C(F)(F)F
InChIKey: VYOJFSXRCPAYQT-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by time-resolved FRET displacement assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 406.41, ALogP 3.1, HBA 6, HBD 0, PSA 51.77, QED 0.67
Compound (SMILES): Cc1c(Cn2ccn3c(=O)cc(N4CCO[C@H](C)C4)nc23)cccc1C(F)(F)F
InChIKey: VYOJFSXRCPAYQT-CYBMUJFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by time-resolved FRET displacement assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 406.41, ALogP 3.1, HBA 6, HBD 0, PSA 51.77, QED 0.67
Compound (SMILES): O=c1cc(N2CCOC(CO)C2)nc2n(Cc3cccc(Cl)c3Cl)ccn12
InChIKey: PCCNUJFGAYAVOF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by time-resolved FRET displacement assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 409.27, ALogP 2.05, HBA 7, HBD 1, PSA 72, QED 0.71
Compound (SMILES): Cc1c(Cn2ccn3c(=O)cc(C4=CCOCC4)nc23)cccc1C(F)(F)F
InChIKey: JLRLJOUKICPOHH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by time-resolved FRET displacement assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 389.38, ALogP 3.68, HBA 5, HBD 0, PSA 48.53, QED 0.69
Compound (SMILES): Cc1c(Cn2ccn3c(=O)cc(C4CCOCC4)nc23)cccc1C(F)(F)F
InChIKey: UAYQMCWGQUVLNM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by time-resolved FRET displacement assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 391.39, ALogP 3.77, HBA 5, HBD 0, PSA 48.53, QED 0.68
Compound (SMILES): O=c1cc(N2CCSCC2)nc2n(Cc3cccc(Cl)c3Cl)ccn12
InChIKey: KVJAJXLSHRNNLR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by time-resolved FRET displacement assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 395.32, ALogP 3.4, HBA 6, HBD 0, PSA 42.54, QED 0.68
Compound (SMILES): O=C(O)COc1cccc(CCCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(Cl)cc4)nc23)c1
InChIKey: VBXXIIUXGXMRCJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human RD cells assessed as glycogen synthase activation measured after 24 hrs under serum starving condition
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 479.92, ALogP 4.41, HBA 5, HBD 4, PSA 124.54, QED 0.26