lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1Nc2c(Br)cccc2/C1=C1/Nc2cc(C(=O)O)ccc2C1=O
InChIKey: VTECSBXIMQZMQA-OWBHPGMISA-N
Target: Glycogen synthase kinase 3 beta (SINGLE PROTEIN), Sus scrofa
UniProt: B2LUN4
Assay: Inhibition of porcine brain GSK3beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.17, ALogP 3.12, HBA 4, HBD 3, PSA 95.5, QED 0.66
Compound (SMILES): O=C1Nc2c(cccc2C(F)(F)F)/C1=C1/Nc2cc(C(=O)O)ccc2C1=O
InChIKey: TWSHBECDMINHSW-OWBHPGMISA-N
Target: Glycogen synthase kinase 3 beta (SINGLE PROTEIN), Sus scrofa
UniProt: B2LUN4
Assay: Inhibition of porcine brain GSK3beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.27, ALogP 3.38, HBA 4, HBD 3, PSA 95.5, QED 0.67
Compound (SMILES): O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccc(CO)cc2C1=O
InChIKey: VUVJAZSCCQYIRV-SQFISAMPSA-N
Target: Glycogen synthase kinase 3 beta (SINGLE PROTEIN), Sus scrofa
UniProt: B2LUN4
Assay: Inhibition of porcine brain GSK3beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.19, ALogP 2.91, HBA 4, HBD 3, PSA 78.43, QED 0.67
Compound (SMILES): O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccc(/C=N/O)cc2C1=O
InChIKey: AWGNGVXKXZCWQR-QUARYECHSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 384.19, ALogP 3.23, HBA 5, HBD 3, PSA 90.79, QED 0.3
Compound (SMILES): O=C1Nc2c(cccc2C(F)(F)F)/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: LGYHLDXITMSNHT-XUGFXQJUSA-N
Target: Glycogen synthase kinase 3 beta (SINGLE PROTEIN), Sus scrofa
UniProt: B2LUN4
Assay: Inhibition of porcine brain GSK3beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.28, ALogP 3.67, HBA 4, HBD 3, PSA 73.72, QED 0.39
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=N\O)/C(=C1/C(=O)Nc3ccccc31)N2
InChIKey: IIVPVTOQYLXHRU-BAXAEGEVSA-N
Target: Glycogen synthase kinase 3 beta (SINGLE PROTEIN), Sus scrofa
UniProt: B2LUN4
Assay: Inhibition of porcine brain GSK3beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as substrate
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 335.32, ALogP 2.44, HBA 6, HBD 3, PSA 100.02, QED 0.32
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccc(C(=O)O)cc2/C1=N\O
InChIKey: CVIZQDCZKWMREN-WAVHTBQISA-N
Target: Glycogen synthase kinase 3 beta (SINGLE PROTEIN), Sus scrofa
UniProt: B2LUN4
Assay: Inhibition of porcine brain GSK3beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as substrate
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 321.29, ALogP 2.35, HBA 5, HBD 4, PSA 111.02, QED 0.37
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=N\O)/C(=C1/C(=O)Nc3c(Br)cccc31)N2
InChIKey: SIWSKGDPYXKTDC-GUMLQISDSA-N
Target: Glycogen synthase kinase 3 beta (SINGLE PROTEIN), Sus scrofa
UniProt: B2LUN4
Assay: Inhibition of porcine brain GSK3beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.22, ALogP 3.2, HBA 6, HBD 3, PSA 100.02, QED 0.29
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=N\O)/C(=C1/C(=O)Nc3c1cccc3C(F)(F)F)N2
InChIKey: ATEYHEYPZOTXER-YIYUENNCSA-N
Target: Glycogen synthase kinase 3 beta (SINGLE PROTEIN), Sus scrofa
UniProt: B2LUN4
Assay: Inhibition of porcine brain GSK3beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.32, ALogP 3.46, HBA 6, HBD 3, PSA 100.02, QED 0.29
Compound (SMILES): N#Cc1ccc2c(c1)C(=N\O)/C(=C1/C(=O)Nc3c1cccc3C(F)(F)F)N2
InChIKey: WMWBLSQJLJPGHW-YIYUENNCSA-N
Target: Glycogen synthase kinase 3 beta (SINGLE PROTEIN), Sus scrofa
UniProt: B2LUN4
Assay: Inhibition of porcine brain GSK3beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.29, ALogP 3.54, HBA 5, HBD 3, PSA 97.51, QED 0.38
Compound (SMILES): O=C1Nc2c(cccc2C(F)(F)F)/C1=C1/Nc2ccc(-c3nnn[nH]3)cc2/C1=N\O
InChIKey: INAFZNWRXIUZKP-AKVXPEQISA-N
Target: Glycogen synthase kinase 3 beta (SINGLE PROTEIN), Sus scrofa
UniProt: B2LUN4
Assay: Inhibition of porcine brain GSK3beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.32, ALogP 2.85, HBA 7, HBD 4, PSA 128.18, QED 0.28
Compound (SMILES): O=C1Nc2c(cccc2C(F)(F)F)/C1=C1/Nc2ccc(C(=O)O)cc2/C1=N\O
InChIKey: CNDKXGAIIABMLH-HPBCLWJWSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 389.29, ALogP 3.37, HBA 5, HBD 4, PSA 111.02, QED 0.34
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=N\O)/C(=C1/C(=O)N(C)c3c(Br)cccc31)N2
InChIKey: XCLOGNCMEDGEDU-NSWVJOTCSA-N
Target: Glycogen synthase kinase 3 beta (SINGLE PROTEIN), Sus scrofa
UniProt: B2LUN4
Assay: Inhibition of porcine brain GSK3beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.24, ALogP 3.23, HBA 6, HBD 2, PSA 91.23, QED 0.32
Compound (SMILES): CN1C(=O)/C(=C2\Nc3ccc(C(=O)O)cc3\C2=N/O)c2cccc(Br)c21
InChIKey: LAMQDGYKYXRPLW-WQGZHNTLSA-N
Target: Glycogen synthase kinase 3 beta (SINGLE PROTEIN), Sus scrofa
UniProt: B2LUN4
Assay: Inhibition of porcine brain GSK3beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.22, ALogP 3.14, HBA 5, HBD 3, PSA 102.23, QED 0.38
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2cc(C(=O)O)ccc2/C1=N\O
InChIKey: CGFBWRHFCQTLBZ-WAVHTBQISA-N
Target: Glycogen synthase kinase 3 beta (SINGLE PROTEIN), Sus scrofa
UniProt: B2LUN4
Assay: Inhibition of porcine brain GSK3beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as substrate
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 321.29, ALogP 2.35, HBA 5, HBD 4, PSA 111.02, QED 0.37
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=C1\C(=O)Nc3c(Br)cccc31)/C2=N/O
InChIKey: CLCQMFLKNIWLFX-GUMLQISDSA-N
Target: Glycogen synthase kinase 3 beta (SINGLE PROTEIN), Sus scrofa
UniProt: B2LUN4
Assay: Inhibition of porcine brain GSK3beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.22, ALogP 3.2, HBA 6, HBD 3, PSA 100.02, QED 0.29
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=C1\C(=O)Nc3c1cccc3C(F)(F)F)/C2=N/O
InChIKey: DFJOHBMOVLHZCW-YIYUENNCSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 403.32, ALogP 3.46, HBA 6, HBD 3, PSA 100.02, QED 0.29
Compound (SMILES): O=C1Nc2c(Br)cccc2/C1=C1/Nc2cc(C(=O)O)ccc2/C1=N\O
InChIKey: GGOSCGOWOVGYLY-HQMCVCOQSA-N
Target: Glycogen synthase kinase 3 beta (SINGLE PROTEIN), Sus scrofa
UniProt: B2LUN4
Assay: Inhibition of porcine brain GSK3beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.19, ALogP 3.11, HBA 5, HBD 4, PSA 111.02, QED 0.33
Compound (SMILES): O=C1Nc2c(cccc2C(F)(F)F)/C1=C1/Nc2cc(C(=O)O)ccc2/C1=N\O
InChIKey: WWSYEZKLBNFKSQ-HPBCLWJWSA-N
Target: Glycogen synthase kinase 3 beta (SINGLE PROTEIN), Sus scrofa
UniProt: B2LUN4
Assay: Inhibition of porcine brain GSK3beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.29, ALogP 3.37, HBA 5, HBD 4, PSA 111.02, QED 0.34
Compound (SMILES): O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccc(CO)cc2/C1=N\O
InChIKey: JYSVYJLUHUCXPI-DTYMOMKHSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 386.2, ALogP 2.91, HBA 5, HBD 4, PSA 93.95, QED 0.34
Compound (SMILES): O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccc(/C=N\O)cc2/C1=N\O
InChIKey: VNKDWVYACUXTCR-OEOFUSTESA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 399.2, ALogP 3.22, HBA 6, HBD 4, PSA 106.31, QED 0.26
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)/C(=C1/C(=O)Nc3ccccc31)N2
InChIKey: GXMHPKLQRZFIBA-PFONDFGASA-N
Target: Glycogen synthase kinase 3 beta (SINGLE PROTEIN), Sus scrofa
UniProt: B2LUN4
Assay: Inhibition of porcine brain GSK3beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.3, ALogP 2.44, HBA 5, HBD 2, PSA 84.5, QED 0.62
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccc(C(=O)O)cc2C1=O
InChIKey: XTBZMVZULARPGA-YPKPFQOOSA-N
Target: Glycogen synthase kinase 3 beta (SINGLE PROTEIN), Sus scrofa
UniProt: B2LUN4
Assay: Inhibition of porcine brain GSK3beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as substrate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 306.28, ALogP 2.36, HBA 4, HBD 3, PSA 95.5, QED 0.7
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)/C(=C1/C(=O)Nc3c(Br)cccc31)N2
InChIKey: NYTOIQMFKVKANY-SQFISAMPSA-N
Target: Glycogen synthase kinase 3 beta (SINGLE PROTEIN), Sus scrofa
UniProt: B2LUN4
Assay: Inhibition of porcine brain GSK3beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as substrate
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 399.2, ALogP 3.21, HBA 5, HBD 2, PSA 84.5, QED 0.57
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)/C(=C1/C(=O)Nc3c1cccc3C(F)(F)F)N2
InChIKey: IDNCAECPRUAUFO-SQFISAMPSA-N
Target: Glycogen synthase kinase 3 beta (SINGLE PROTEIN), Sus scrofa
UniProt: B2LUN4
Assay: Inhibition of porcine brain GSK3beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.3, ALogP 3.46, HBA 5, HBD 2, PSA 84.5, QED 0.58
Compound (SMILES): N#Cc1ccc2c(c1)C(=O)/C(=C1/C(=O)Nc3c1cccc3C(F)(F)F)N2
InChIKey: KFSROFNHUIHUCE-SQFISAMPSA-N
Target: Glycogen synthase kinase 3 beta (SINGLE PROTEIN), Sus scrofa
UniProt: B2LUN4
Assay: Inhibition of porcine brain GSK3beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.28, ALogP 3.55, HBA 4, HBD 2, PSA 81.99, QED 0.71
Compound (SMILES): O=C1Nc2c(cccc2C(F)(F)F)/C1=C1/Nc2ccc(-c3nnn[nH]3)cc2C1=O
InChIKey: HNZZDUIPCICNLK-OWBHPGMISA-N
Target: Glycogen synthase kinase 3 beta (SINGLE PROTEIN), Sus scrofa
UniProt: B2LUN4
Assay: Inhibition of porcine brain GSK3beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.3, ALogP 2.86, HBA 6, HBD 3, PSA 112.66, QED 0.54
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)/C(=C1/C(=O)N(C)c3c(Br)cccc31)N2
InChIKey: YXZIKYMEBDIJEX-PFONDFGASA-N
Target: Glycogen synthase kinase 3 beta (SINGLE PROTEIN), Sus scrofa
UniProt: B2LUN4
Assay: Inhibition of porcine brain GSK3beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.23, ALogP 3.23, HBA 5, HBD 1, PSA 75.71, QED 0.57
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2cc(C(=O)O)ccc2C1=O
InChIKey: LNVAEYFLLJIDOZ-YPKPFQOOSA-N
Target: Glycogen synthase kinase 3 beta (SINGLE PROTEIN), Sus scrofa
UniProt: B2LUN4
Assay: Inhibition of porcine brain GSK3beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.28, ALogP 2.36, HBA 4, HBD 3, PSA 95.5, QED 0.7
Compound (SMILES): COC(=O)c1ccc2c(c1)N/C(=C1\C(=O)Nc3c(Br)cccc31)C2=O
InChIKey: YRAMCSAMVNTKEC-SQFISAMPSA-N
Target: Glycogen synthase kinase 3 beta (SINGLE PROTEIN), Sus scrofa
UniProt: B2LUN4
Assay: Inhibition of porcine brain GSK3beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.2, ALogP 3.21, HBA 5, HBD 2, PSA 84.5, QED 0.57
Compound (SMILES): OCC[C@@]1(c2ccc(Cl)c(Cl)c2)CCCCNC1
InChIKey: XXTLAOZBJDRYIU-AWEZNQCLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 288.22, ALogP 3.39, HBA 2, HBD 2, PSA 32.26, QED 0.89
Compound (SMILES): OCC[C@]1(c2ccc(Cl)c(Cl)c2)CCCNC1
InChIKey: NFEQUCGNNCYRCD-CYBMUJFWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant DAT expressed in HEK cells
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 274.19, ALogP 3, HBA 2, HBD 2, PSA 32.26, QED 0.89
Compound (SMILES): OCC[C@@]1(c2ccc(Cl)c(Cl)c2)CCCNC1
InChIKey: NFEQUCGNNCYRCD-ZDUSSCGKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant DAT expressed in HEK cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 274.19, ALogP 3, HBA 2, HBD 2, PSA 32.26, QED 0.89
Compound (SMILES): OCC[C@]1(c2cc3ccccc3o2)CCCNC1
InChIKey: QLSUBNPMUSWHLS-OAHLLOKOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant DAT expressed in HEK cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 245.32, ALogP 2.44, HBA 3, HBD 2, PSA 45.4, QED 0.87
Compound (SMILES): CN1CC=CCC(c2ccc(Cl)c(Cl)c2)C1
InChIKey: NTSBDQLGAZMMFC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant DAT expressed in HEK cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 256.18, ALogP 3.97, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CN1CC=CC[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: NTSBDQLGAZMMFC-NSHDSACASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant DAT expressed in HEK cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 256.18, ALogP 3.97, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CN1CC=CC[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: NTSBDQLGAZMMFC-LLVKDONJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK cells
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 256.18, ALogP 3.97, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): Clc1ccc(C2CC=CCNC2)cc1Cl
InChIKey: PMLBVCPRUZMORG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant DAT expressed in HEK cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 242.15, ALogP 3.63, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): Clc1ccc([C@H]2CC=CCNC2)cc1Cl
InChIKey: PMLBVCPRUZMORG-JTQLQIEISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant DAT expressed in HEK cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 242.15, ALogP 3.63, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): Clc1ccc([C@@H]2CC=CCNC2)cc1Cl
InChIKey: PMLBVCPRUZMORG-SNVBAGLBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant DAT expressed in HEK cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 242.15, ALogP 3.63, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): C1=CCC(c2ccc3ccccc3c2)CNC1
InChIKey: APQGMQHBIOJWDO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant DAT expressed in HEK cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 223.32, ALogP 3.47, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): Cc1ccc(C2CC=CCNC2)cc1Cl
InChIKey: YSGVIJFMBOEZJZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant DAT expressed in HEK cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 221.73, ALogP 3.28, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): COC(=O)c1ccc2c(c1)N/C(=C1\C(=O)Nc3c1cccc3C(F)(F)F)C2=O
InChIKey: QORLNLSUQZXAHB-SQFISAMPSA-N
Target: Glycogen synthase kinase 3 beta (SINGLE PROTEIN), Sus scrofa
UniProt: B2LUN4
Assay: Inhibition of porcine brain GSK3beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.3, ALogP 3.46, HBA 5, HBD 2, PSA 84.5, QED 0.58
Compound (SMILES): c1cc2c(ncc3cnc(C4CCCCC4)n32)[nH]1
InChIKey: YWPZNZDBYDEVCY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) after 2.5 hrs by time-resolved fluorescence resonance energy transfer assay in presence of 100 uM ATP
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 240.31, ALogP 3.26, HBA 3, HBD 1, PSA 45.98, QED 0.71
Compound (SMILES): c1cc2c(ncc3[nH]nc(C4CCCCC4)c32)[nH]1
InChIKey: NQKQBQVEFPTHFU-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) after 2.5 hrs by time-resolved fluorescence resonance energy transfer assay in presence of 1 uM ATP
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 240.31, ALogP 3.49, HBA 2, HBD 2, PSA 57.36, QED 0.68
Compound (SMILES): Cn1nc(C2CCCCC2)c2c3cc[nH]c3ncc21
InChIKey: ITJOPOBKLBQUJE-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) after 2.5 hrs by time-resolved fluorescence resonance energy transfer assay in presence of 1 uM ATP
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 254.34, ALogP 3.5, HBA 3, HBD 1, PSA 46.5, QED 0.72
Compound (SMILES): c1cc2c(ncc3onc(C4CCCCC4)c32)[nH]1
InChIKey: MNRAJFUSWSJXCI-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) after 2.5 hrs by time-resolved fluorescence resonance energy transfer assay in presence of 1 uM ATP
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 241.29, ALogP 3.75, HBA 3, HBD 1, PSA 54.71, QED 0.71
Compound (SMILES): c1cc2c(ncc3ncn(C4CCCCC4)c32)[nH]1
InChIKey: VKHAJXJHGMVFFP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-dependent STAT3 phosphorylation
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 240.31, ALogP 3.42, HBA 3, HBD 1, PSA 46.5, QED 0.71
Compound (SMILES): FC(F)(F)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: DAEHEXHIXLMIJT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-dependent STAT3 phosphorylation
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 308.31, ALogP 4.44, HBA 3, HBD 1, PSA 46.5, QED 0.72
Compound (SMILES): c1cc2c(ncc3nnc(C4CCCCC4)n32)[nH]1
InChIKey: ZVJRUPARGURZPI-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) after 2.5 hrs by time-resolved fluorescence resonance energy transfer assay in presence of 1 uM ATP
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 241.3, ALogP 2.65, HBA 4, HBD 1, PSA 58.87, QED 0.71
Compound (SMILES): c1cc2c(ncc3ncc(C4CCCCC4)n32)[nH]1
InChIKey: DRLXSJUOTKNTDH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) after 2.5 hrs by time-resolved fluorescence resonance energy transfer assay in presence of 100 uM ATP
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 240.31, ALogP 3.26, HBA 3, HBD 1, PSA 45.98, QED 0.71
Compound (SMILES): c1cc2c(ncc3ccc(C4CCCCC4)n32)[nH]1
InChIKey: BCJVFDDJSOEKKQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) after 2.5 hrs by time-resolved fluorescence resonance energy transfer assay in presence of 100 uM ATP
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 239.32, ALogP 3.86, HBA 2, HBD 1, PSA 33.09, QED 0.69
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](N2CCc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O
InChIKey: AQGFWBQRVLPCIX-QXGSTGNESA-N
Target: NEDD8-activating enzyme E1 regulatory subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin)
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 445.55, ALogP 1.3, HBA 8, HBD 3, PSA 130.67, QED 0.61
Compound (SMILES): COCCCCC1(CNC(=O)[C@@H]2CNC[C@H](NS(=O)(=O)c3ccc(C)cc3)C2)c2ccccc2Oc2ccccc21
InChIKey: LBPUIWQYAGTBDC-LOSJGSFVSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human recombinant BACE2 expressed in baculovirus-infected SF9 cells using fluorescence-quenched RE(EDANS)-EVNLDAEF-K(DABSYL)-R as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 577.75, ALogP 4.28, HBA 6, HBD 3, PSA 105.76, QED 0.29
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccc4[nH]ccc4c3)csc12
InChIKey: WONXSEZUQLLYER-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 352.42, ALogP 3.84, HBA 5, HBD 1, PSA 58.47, QED 0.6
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccsc3)csc12
InChIKey: XZIVLUFPVGKXDG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 319.41, ALogP 3.42, HBA 6, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccoc3)csc12
InChIKey: RCIQMQLPXYGLSD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 1857 nM (pChEMBL 5.730000019073486)
Descriptors: MW 303.34, ALogP 2.95, HBA 6, HBD 0, PSA 55.82, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccc4c(c3)OCCO4)csc12
InChIKey: BYTKNUOMWLJVNQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin)
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 371.41, ALogP 3.13, HBA 7, HBD 0, PSA 61.14, QED 0.69
Compound (SMILES): COc1cccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)c1
InChIKey: SJODIWVWFMSSKC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 343.4, ALogP 3.37, HBA 6, HBD 0, PSA 51.91, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(Cc3ccccc3)csc12
InChIKey: HCBZPSZXQMBMGP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 327.4, ALogP 3.28, HBA 5, HBD 0, PSA 42.68, QED 0.74
Compound (SMILES): N#Cc1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: JCAFTHWXIMLKCH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 4598 nM (pChEMBL 5.340000152587891)
Descriptors: MW 338.39, ALogP 3.23, HBA 6, HBD 0, PSA 66.47, QED 0.72
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccc(Cl)cc3)csc12
InChIKey: VRURTXZDUITNOO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 347.82, ALogP 4.01, HBA 5, HBD 0, PSA 42.68, QED 0.7
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccc(Cl)c(Cl)c3)csc12
InChIKey: YVQLSFXHVIBRPR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 382.27, ALogP 4.66, HBA 5, HBD 0, PSA 42.68, QED 0.65
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccc(C(F)(F)F)cc3)csc12
InChIKey: XXXMPBRVPSWHPV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 381.38, ALogP 4.38, HBA 5, HBD 0, PSA 42.68, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: AUQXOFKLVKXEHS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 370.43, ALogP 3.32, HBA 6, HBD 1, PSA 71.78, QED 0.77
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)csc12
InChIKey: ROWRIIZUTZDVNX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K p110beta (unknown origin)
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 313.38, ALogP 3.36, HBA 5, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3cccnc3)csc12
InChIKey: YXMNFKUPHVFMQE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 314.37, ALogP 2.75, HBA 6, HBD 0, PSA 55.57, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccncc3)csc12
InChIKey: HYKCYSVGZDUVBK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 314.37, ALogP 2.75, HBA 6, HBD 0, PSA 55.57, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccco3)csc12
InChIKey: CEMJYSVZCVGFJB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 556 nM (pChEMBL 6.25)
Descriptors: MW 303.34, ALogP 2.95, HBA 6, HBD 0, PSA 55.82, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccc4c(c3)OCO4)csc12
InChIKey: PCLZLYDTFKLLNN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 357.39, ALogP 3.09, HBA 7, HBD 0, PSA 61.14, QED 0.7
Compound (SMILES): COc1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: YNZCUWZEDDYUTC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 343.4, ALogP 3.37, HBA 6, HBD 0, PSA 51.91, QED 0.73
Compound (SMILES): CN(C)c1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: FBZYFCZRLIJXDQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 356.45, ALogP 3.42, HBA 6, HBD 0, PSA 45.92, QED 0.72
Compound (SMILES): O=c1cc(N2CCOCC2)oc2ccsc12
InChIKey: LIBJJNRSJVFRNU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 7158 nM (pChEMBL 5.139999866485596)
Descriptors: MW 237.28, ALogP 1.69, HBA 5, HBD 0, PSA 42.68, QED 0.76
Compound (SMILES): Nc1cccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)c1
InChIKey: JMTOJRFMAPIYKE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activity against isoforms of PI3K (alpha, beta, gamma, and delta isoforms) and the bromodomain protein BRD4 at regions 1 (BRD4-1) and 2 (BRD4-2).
Measurement: IC50 = 843 nM (pChEMBL 6.070000171661377)
Descriptors: MW 328.39, ALogP 2.94, HBA 6, HBD 1, PSA 68.7, QED 0.73
Compound (SMILES): Cc1nn2c(O)cc(N3CCOCC3)nc2c1Cc1cccc(C(F)(F)F)c1C
InChIKey: GYJYVOBJXXETSY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta human in PTEN wild type HCC1954 cells assessed as cell growth inhibition
Measurement: EC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 406.41, ALogP 3.5, HBA 6, HBD 1, PSA 62.89, QED 0.72
Compound (SMILES): Cc1nn2c(O)cc(N3CCOCC3)nc2c1Cc1cccc2ccccc12
InChIKey: CNJZWEISIUGWDE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta human in PTEN-null MDA-MB-468 cells assessed as cell growth inhibition
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 374.44, ALogP 3.32, HBA 6, HBD 1, PSA 62.89, QED 0.6
Compound (SMILES): Cc1nn2c(O)cc(C3CCOCC3)nc2c1Cc1cccc(C(F)(F)F)c1C
InChIKey: PAIQLYMIBJFUEX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta human in PTEN-null MDA-MB-468 cells assessed as cell growth inhibition
Measurement: EC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.42, ALogP 4.56, HBA 5, HBD 1, PSA 59.65, QED 0.69
Compound (SMILES): Cc1nn2c(O)cc(N3CCOCC3=O)nc2c1Cc1cccc(C(F)(F)F)c1C
InChIKey: PNJGSEHOZNJHSW-UHFFFAOYSA-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 420.39, ALogP 3.02, HBA 6, HBD 1, PSA 79.96, QED 0.7
Compound (SMILES): Cc1nn2c(O)cc(N3CCOC(C)C3)nc2c1Cc1cccc(C(F)(F)F)c1C
InChIKey: VZSYJSAWWUGRMT-UHFFFAOYSA-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 420.44, ALogP 3.89, HBA 6, HBD 1, PSA 62.89, QED 0.7
Compound (SMILES): Cc1c(Cc2cnn3c(O)cc(N4CCOCC4)nc23)cccc1C(F)(F)F
InChIKey: PIKZGRFUDYEWQW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta human in PTEN wild type HCC1954 cells assessed as cell growth inhibition
Measurement: EC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.38, ALogP 3.19, HBA 6, HBD 1, PSA 62.89, QED 0.74
Compound (SMILES): Cc1c(Cc2cnn3c(O)cc(-c4ccncc4)nc23)cccc1C(F)(F)F
InChIKey: SMLGFRBFJIQCQT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta human in PTEN wild type HCC1954 cells assessed as cell growth inhibition
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 384.36, ALogP 4.41, HBA 5, HBD 1, PSA 63.31, QED 0.57
Compound (SMILES): CCc1nn2c(O)cc(-c3ccncc3)nc2c1Cc1cccc(Cl)c1Cl
InChIKey: CIPIRSWYLQEXLK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 399.28, ALogP 4.96, HBA 5, HBD 1, PSA 63.31, QED 0.53
Compound (SMILES): CCc1nn2c(O)cc(C3CCOCC3)nc2c1Cc1cccc(Cl)c1Cl
InChIKey: UDEMXGUBEANNCX-UHFFFAOYSA-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 > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 406.31, ALogP 4.79, HBA 5, HBD 1, PSA 59.65, QED 0.68
Compound (SMILES): Oc1cc(N2CCOCC2)nc2c(Cc3cccc(Cl)c3Cl)c(C(F)(F)F)nn12
InChIKey: FOOGAHCTIZBPQW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta human in PTEN-null MDA-MB-468 cells assessed as cell growth inhibition
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 447.24, ALogP 4.19, HBA 6, HBD 1, PSA 62.89, QED 0.65
Compound (SMILES): Oc1cc(-c2ccncc2)nc2c(Cc3cccc(Cl)c3Cl)c(C(F)(F)F)nn12
InChIKey: XAZBBVIGUHFRNT-UHFFFAOYSA-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 439.22, ALogP 5.41, HBA 5, HBD 1, PSA 63.31, QED 0.46
Compound (SMILES): Oc1cc(C2CCOCC2)nc2c(Cc3cccc(Cl)c3Cl)c(C(F)(F)F)nn12
InChIKey: XRRVKXNLNMOJHB-UHFFFAOYSA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 446.26, ALogP 5.25, HBA 5, HBD 1, PSA 59.65, QED 0.6
Compound (SMILES): COc1nn2c(O)cc(-c3ccncc3)nc2c1Cc1cccc(Cl)c1Cl
InChIKey: YSMSSJBFBPYZSK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta human in PTEN wild type HCC1954 cells assessed as cell growth inhibition
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 401.25, ALogP 4.4, HBA 6, HBD 1, PSA 72.54, QED 0.55
Compound (SMILES): Nc1nn2c(O)cc(C3CCOCC3)nc2c1Cc1cccc(Cl)c1Cl
InChIKey: CSRHZFVAVRTASU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta human in PTEN-null MDA-MB-468 cells assessed as cell growth inhibition
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 393.27, ALogP 3.81, HBA 6, HBD 2, PSA 85.67, QED 0.71
Compound (SMILES): COc1cc(N2CCOCC2)nc2c(Cc3cccc(C(F)(F)F)c3C)cnn12
InChIKey: OSIHFQILFOMCSE-UHFFFAOYSA-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 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 406.41, ALogP 3.49, HBA 6, HBD 0, PSA 51.89, QED 0.66
Compound (SMILES): Cc1c(Cc2cnn3c(Cl)cc(N4CCOCC4)nc23)cccc1C(F)(F)F
InChIKey: DROXDHRFPNDVLL-UHFFFAOYSA-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 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 410.83, ALogP 4.14, HBA 5, HBD 0, PSA 42.66, QED 0.61
Compound (SMILES): Cc1nn2ccc(C3CCOCC3)nc2c1Cc1cccc(C(F)(F)F)c1C
InChIKey: AQHVGCSFPGBOQG-UHFFFAOYSA-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 > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 389.42, ALogP 4.85, HBA 4, HBD 0, PSA 39.42, QED 0.64
Compound (SMILES): Cc1nn2c(C(=O)O)cc(N3CCOCC3)nc2c1Cc1cccc(C(F)(F)F)c1C
InChIKey: WKIXYWMHCOJATQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta human in PTEN-null MDA-MB-468 cells assessed as cell growth inhibition
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 434.42, ALogP 3.49, HBA 6, HBD 1, PSA 79.96, QED 0.68
Compound (SMILES): Cc1nn2c(C(N)=O)cc(N3CCOCC3)nc2c1Cc1cccc(C(F)(F)F)c1C
InChIKey: MPKBKADDZUNUKC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta human in PTEN-null MDA-MB-468 cells assessed as cell growth inhibition
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 433.43, ALogP 2.89, HBA 6, HBD 1, PSA 85.75, QED 0.68
Compound (SMILES): Cc1nn2c(C#N)cc(N3CCOCC3)nc2c1Cc1cccc(C(F)(F)F)c1C
InChIKey: IBNHLBSWSSMZHR-UHFFFAOYSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 415.42, ALogP 3.66, HBA 6, HBD 0, PSA 66.45, QED 0.65
Compound (SMILES): Cc1nn2c(N)cc(N3CCOCC3)nc2c1Cc1cccc(C(F)(F)F)c1C
InChIKey: GROIZZBAISYQPK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta human in PTEN-null MDA-MB-468 cells assessed as cell growth inhibition
Measurement: EC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 405.42, ALogP 3.37, HBA 6, HBD 1, PSA 68.68, QED 0.72
Compound (SMILES): CNc1cc(N2CCOCC2)nc2c(Cc3cccc(C(F)(F)F)c3C)c(C)nn12
InChIKey: HZDWRZJENARUGM-UHFFFAOYSA-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 > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 419.45, ALogP 3.83, HBA 6, HBD 1, PSA 54.69, QED 0.7
Compound (SMILES): Cc1nn2c(NO)cc(C3CCOCC3)nc2c1Cc1cccc(C(F)(F)F)c1C
InChIKey: RGRGFOKXCYDEAE-UHFFFAOYSA-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 > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 420.44, ALogP 4.65, HBA 6, HBD 2, PSA 71.68, QED 0.6
Compound (SMILES): Cc1nn2c(NCCO)cc(C3CCOCC3)nc2c1Cc1cccc(C(F)(F)F)c1C
InChIKey: YLMHYWAUKMJLBJ-UHFFFAOYSA-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 > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 448.49, ALogP 4.25, HBA 6, HBD 2, PSA 71.68, QED 0.59
Compound (SMILES): CC(=O)Nc1cc(N2CCOCC2)nc2c(Cc3cccc(C(F)(F)F)c3C)c(C)nn12
InChIKey: XUHURDPMQZDEOC-UHFFFAOYSA-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 > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 447.46, ALogP 3.75, HBA 6, HBD 1, PSA 71.76, QED 0.66
Compound (SMILES): Cc1nn2c(NC(N)=O)cc(N3CCOCC3)nc2c1Cc1cccc(C(F)(F)F)c1C
InChIKey: VIEGYIWZNHQHQH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta human in PTEN-null MDA-MB-468 cells assessed as cell growth inhibition
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 448.45, ALogP 3.28, HBA 6, HBD 2, PSA 97.78, QED 0.64
Compound (SMILES): Cc1cc(C)c(-c2nc3cc(N4CCCC4)ncc3[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIKey: RQFGSMJAYHTSOT-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FASN assessed as release of co-enzyme A
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 504.64, ALogP 5.73, HBA 5, HBD 1, PSA 88.91, QED 0.38
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2cscn2)cc1C#N
InChIKey: QJSRSFRNYWWAQQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 1368 nM (pChEMBL 5.860000133514404)
Descriptors: MW 471.95, ALogP 4.66, HBA 8, HBD 1, PSA 109.9, QED 0.44
Compound (SMILES): CCc1nc2ccn(Cc3ccccc3)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: QAYQVTMHUMLSNG-MHZLTWQESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Tyr4-Sar1,Ile8-Angiotensin II from human Angiotensin 1 receptor after
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 513.61, ALogP 5.19, HBA 7, HBD 1, PSA 94.28, QED 0.33
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2cccc(N3CCCCC3)c2)c1)c1cccc(OC2CCN(CC3CC3)CC2)c1
InChIKey: AJLLHPKYDCMVMR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at KOR (unknown origin) by [35S]GTPgammaS binding assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 552.72, ALogP 6.43, HBA 5, HBD 2, PSA 73.91, QED 0.32
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(CCc3ccccc3)cc21
InChIKey: PAYPABWTCYOWGX-AHKZPQOWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat MOR expressed in rat C6 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 443.59, ALogP 4.34, HBA 4, HBD 4, PSA 87.38, QED 0.44
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(Cc3cccc4ccccc34)cc21
InChIKey: XIKCSOSQBVZUIJ-MFMCTBQISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat MOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 479.62, ALogP 5.3, HBA 4, HBD 4, PSA 87.38, QED 0.3
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(Cc3ccc4ccccc4c3)cc21
InChIKey: HSFBFNDPFKSIJK-MFMCTBQISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat MOR expressed in rat C6 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.078 nM (pChEMBL 10.109999656677246)
Descriptors: MW 479.62, ALogP 5.3, HBA 4, HBD 4, PSA 87.38, QED 0.3
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(CC3Cc4ccccc4C3)cc21
InChIKey: STBZVBNQAGOWPH-LMSSTIIKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat MOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 469.63, ALogP 4.51, HBA 4, HBD 4, PSA 87.38, QED 0.43
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(Cc3ccccc3)cc21
InChIKey: VTFUYBNMSGPAQU-AZGAKELHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Agonist activity at rat DOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 429.56, ALogP 4.14, HBA 4, HBD 4, PSA 87.38, QED 0.47
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2Cc2ccccc2)C(C)C)ccc1OC.Cl
InChIKey: DGPDTKNMPXWENB-ITNPDYSASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of 5-HT1A (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 454.61, ALogP 4.04, HBA 5, HBD 1, PSA 60.03, QED 0.49
Compound (SMILES): Nc1c(C(=O)O)c2nc3c(C(=O)O)cccc3oc-2cc1=O
InChIKey: FSBKJYLVDRVPTK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 20 mins by fluorescence spectrophotometric assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 300.23, ALogP 1.27, HBA 6, HBD 3, PSA 143.72, QED 0.47
Compound (SMILES): NCC(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: IALQIJQBPONWBE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 473.49, ALogP 0.59, HBA 10, HBD 1, PSA 118.53, QED 0.57
Compound (SMILES): CC(=O)NCC(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: NUFWPWRXVWPYQB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 515.53, ALogP 0.77, HBA 10, HBD 1, PSA 121.61, QED 0.51
Compound (SMILES): C[C@H](N)C(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: HOXYKHRWEBKXEN-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of wild type PI3K-alpha (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 100 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 487.52, ALogP 0.98, HBA 10, HBD 1, PSA 118.53, QED 0.56
Compound (SMILES): C[C@@H](N)C(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: HOXYKHRWEBKXEN-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 487.52, ALogP 0.98, HBA 10, HBD 1, PSA 118.53, QED 0.56
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: VOPWCDJBVPMVLJ-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of wild type PI3K-beta (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 100 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 563.61, ALogP 2.2, HBA 10, HBD 1, PSA 118.53, QED 0.36