lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCC(=O)Nc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: ARJDNQSALXPWIX-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 489.49, ALogP 0.72, HBA 11, HBD 2, PSA 136.55, QED 0.51
Compound (SMILES): CN(C)CC(=O)Nc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: AIUJZPOHOJAKBW-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 517.54, ALogP 1.32, HBA 11, HBD 1, PSA 113.77, QED 0.49
Compound (SMILES): NCCC(=O)Nc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: JXMKVTABFIPUEY-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 503.51, ALogP 1.11, HBA 11, HBD 2, PSA 136.55, QED 0.48
Compound (SMILES): CN(C)CCC(=O)Nc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: OTMIIELEBXHCJR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 531.57, ALogP 1.71, HBA 11, HBD 1, PSA 113.77, QED 0.46
Compound (SMILES): OCC(O)COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: YCVKHDKWZXXMCB-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 507.5, ALogP 0.55, HBA 12, HBD 2, PSA 131.12, QED 0.44
Compound (SMILES): NCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: ZARNLYIBOHXAIJ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 476.49, ALogP 1.16, HBA 11, HBD 1, PSA 116.68, QED 0.53
Compound (SMILES): CN(C)CCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: YQKQVUXNVLTSTL-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 504.54, ALogP 1.76, HBA 11, HBD 0, PSA 93.9, QED 0.45
Compound (SMILES): O=C(O)COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: HRVOSSXXUGOJLP-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 491.46, ALogP 1.28, HBA 11, HBD 1, PSA 127.96, QED 0.51
Compound (SMILES): OCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: AWZJYBJOMCIDDP-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 477.47, ALogP 1.19, HBA 11, HBD 1, PSA 110.89, QED 0.53
Compound (SMILES): OCCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: YQQITKQBGQWYHL-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 491.5, ALogP 1.58, HBA 11, HBD 1, PSA 110.89, QED 0.47
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2C3CCC2COC3)cc1
InChIKey: MBWVUAOCXJXCNQ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) assessed as NAM conversion to NMN preincubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 402.48, ALogP 1.96, HBA 5, HBD 2, PSA 100.63, QED 0.8
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCC3(CCNC3)CC2)cc1
InChIKey: RAAFNSWUNDNBPF-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human A2780 cells assessed as decrease in cell viability after 72 hrs by SRB assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 429.55, ALogP 2.17, HBA 5, HBD 3, PSA 103.43, QED 0.68
Compound (SMILES): Cc1ccc(CNC(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)cn1
InChIKey: WMNWQJIBURLDPU-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human A2780 cells assessed as decrease in cell viability after 72 hrs by SRB assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 381.46, ALogP 3.54, HBA 4, HBD 2, PSA 88.16, QED 0.71
Compound (SMILES): Nc1ccc(CNC(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)cn1
InChIKey: CYPHXCMPISHSDL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.45, ALogP 2.82, HBA 5, HBD 3, PSA 114.18, QED 0.63
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C[C@H](C)O1
InChIKey: ZZZBYLFRFPPGEA-GASCZTMLSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) assessed as NAM conversion to NMN preincubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 404.49, ALogP 2.2, HBA 5, HBD 2, PSA 100.63, QED 0.8
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCC(=O)NCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: BSMCSGLJFKNIIZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 6.67 nM (pChEMBL 8.180000305175781)
Descriptors: MW 640.27, ALogP 8.43, HBA 5, HBD 4, PSA 95.15, QED 0.1
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCC(=O)NCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: DQMOTIONARYROG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 6.55 nM (pChEMBL 8.180000305175781)
Descriptors: MW 654.3, ALogP 8.82, HBA 5, HBD 4, PSA 95.15, QED 0.09
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCC(=O)NCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: KQNPMYBXIHYXNR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 682.35, ALogP 9.6, HBA 5, HBD 4, PSA 95.15, QED 0.08
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: FDKHDUKBGKXSDO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 0.495 nM (pChEMBL 9.300000190734863)
Descriptors: MW 583.22, ALogP 9.31, HBA 4, HBD 3, PSA 66.05, QED 0.14
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: PPNZONQLHPXNIG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 6.72 nM (pChEMBL 8.170000076293945)
Descriptors: MW 597.25, ALogP 9.7, HBA 4, HBD 3, PSA 66.05, QED 0.13
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: XIFDKURJIBPHLZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 0.776 nM (pChEMBL 9.109999656677246)
Descriptors: MW 611.27, ALogP 10.09, HBA 4, HBD 3, PSA 66.05, QED 0.12
Compound (SMILES): CNc1nc(N2CCN(C)CC2)nc2c1CCNCC2.Cl
InChIKey: HEYZZANODHAAQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at serotonin-activated human recombinant 5HT-2A receptor expressed in HEK293 cells assessed as decrease in intracellular calcium level after 5 mins measured for 1 min by fluorescence assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 276.39, ALogP -0.04, HBA 6, HBD 2, PSA 56.32, QED 0.79
Compound (SMILES): CCNc1nc(N2CCN(C)CC2)nc2c1CCNCC2.Cl
InChIKey: MJRYUPHPFNSQHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at serotonin-activated human recombinant 5HT-2C receptor expressed in HEK293 cells assessed as increase in intracellular calcium level after 5 mins measured for 1 min by fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.42, ALogP 0.35, HBA 6, HBD 2, PSA 56.32, QED 0.84
Compound (SMILES): CN1CCN(c2nc3c(c(N(C)C)n2)CCNCC3)CC1.Cl
InChIKey: IVBODCFNBFKNQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at serotonin-activated human recombinant 5HT-2C receptor expressed in HEK293 cells assessed as increase in intracellular calcium level after 5 mins measured for 1 min by fluorescence assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 290.42, ALogP -0.02, HBA 6, HBD 1, PSA 47.53, QED 0.83
Compound (SMILES): CCN(CC)c1nc(N2CCN(C)CC2)nc2c1CCNCC2.Cl
InChIKey: ZMZTXVXTPMZDNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at serotonin-activated human recombinant 5HT-2A receptor expressed in HEK293 cells assessed as decrease in intracellular calcium level after 5 mins measured for 1 min by fluorescence assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 318.47, ALogP 0.76, HBA 6, HBD 1, PSA 47.53, QED 0.88
Compound (SMILES): CN1CCN(c2nc3c(c(N4CCOCC4)n2)CCNCC3)CC1.Cl
InChIKey: SVVZYBWVGARFJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at serotonin-activated human recombinant 5HT-2C receptor expressed in HEK293 cells assessed as increase in intracellular calcium level after 5 mins measured for 1 min by fluorescence assay
Measurement: EC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 332.45, ALogP -0.25, HBA 7, HBD 1, PSA 56.76, QED 0.8
Compound (SMILES): CN1CCN(c2nc3c(c(N4CCSCC4)n2)CCNCC3)CC1.Cl
InChIKey: XZMJUEBEHUZKPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at serotonin-activated human recombinant 5HT-2C receptor expressed in HEK293 cells assessed as increase in intracellular calcium level after 5 mins measured for 1 min by fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.52, ALogP 0.47, HBA 7, HBD 1, PSA 47.53, QED 0.83
Compound (SMILES): COc1cccc(Nc2nc(N3CCN(C)CC3)nc3c2CCNCC3)c1.Cl
InChIKey: LOTVCVLYAPIQKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at serotonin-activated human recombinant 5HT-2C receptor expressed in HEK293 cells assessed as decrease in intracellular calcium level after 5 mins measured for 1 min by fluorescence assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 368.49, ALogP 1.67, HBA 7, HBD 2, PSA 65.55, QED 0.85
Compound (SMILES): CN1CCN(c2nc3c(c(Nc4ccc(F)cc4)n2)CCNCC3)CC1.Cl
InChIKey: TZNYVZOPRMBWFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human recombinant 5HT-2A receptor expressed in CHOK1 cell membranes after 60 mins
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 356.45, ALogP 1.8, HBA 6, HBD 2, PSA 56.32, QED 0.87
Compound (SMILES): Cl.c1ccc(Cc2nc3c(c(N4CCSCC4)n2)CCNCC3)cc1
InChIKey: UQDVXBNWEDIKNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at serotonin-activated human recombinant 5HT-2A receptor expressed in HEK293 cells assessed as decrease in intracellular calcium level after 5 mins measured for 1 min by fluorescence assay
Measurement: EC50 = 96.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 340.5, ALogP 2.31, HBA 5, HBD 1, PSA 41.05, QED 0.93
Compound (SMILES): Cl.c1ccc(Cc2nc3c(c(Nc4ccccc4)n2)CCNCC3)cc1
InChIKey: IOZJZCVAWDDUQC-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to adrenergic alpha2A receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.44, ALogP 3.5, HBA 4, HBD 2, PSA 49.84, QED 0.77
Compound (SMILES): Cl.Fc1cccc(Nc2nc(Cc3ccccc3)nc3c2CCNCC3)c1
InChIKey: RSGCACAPJKNVTM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-methylspiperone from dopamine D3 receptor (unknown origin) after 30 mins
Measurement: IC50 = 674.3 nM (pChEMBL 6.170000076293945)
Descriptors: MW 348.43, ALogP 3.64, HBA 4, HBD 2, PSA 49.84, QED 0.76
Compound (SMILES): Cl.Clc1cccc(Nc2nc(Cc3ccccc3)nc3c2CCNCC3)c1
InChIKey: QWIMGYUZKNAMQK-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to adrenergic alpha2A receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.88, ALogP 4.15, HBA 4, HBD 2, PSA 49.84, QED 0.73
Compound (SMILES): COc1cccc(Nc2nc(Cc3ccccc3)nc3c2CCNCC3)c1.Cl
InChIKey: NFVRIUBTRSCFPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human recombinant 5HT-7 receptor expressed in CHOK1 cell membranes after 120 mins
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 360.46, ALogP 3.51, HBA 5, HBD 2, PSA 59.07, QED 0.73
Compound (SMILES): Cl.Fc1ccc(Nc2nc(Cc3ccccc3)nc3c2CCNCC3)cc1
InChIKey: PDHYLJKLFLSTKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human recombinant 5HT-2A receptor expressed in CHOK1 cell membranes after 60 mins
Measurement: IC50 = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 348.43, ALogP 3.64, HBA 4, HBD 2, PSA 49.84, QED 0.76
Compound (SMILES): COc1ccc(-c2csc(N)c2C(=O)OC(C)C)cc1OC
InChIKey: WEHPOCNINSGWET-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of atypical PKCzeta (unknown origin) using CREBtide as substrate incubated for 1 hr measured every 2.5 mins by ADP Quest assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 321.4, ALogP 3.58, HBA 6, HBD 1, PSA 70.78, QED 0.85
Compound (SMILES): COc1cccc(COC(=O)c2c(-c3ccc(OC)c(OC)c3)csc2N)c1
InChIKey: KUYKGKWALOSLME-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of atypical PKCzeta (unknown origin) using CREBtide as substrate incubated for 1 hr measured every 2.5 mins by ADP Quest assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 399.47, ALogP 4.38, HBA 7, HBD 1, PSA 80.01, QED 0.59
Compound (SMILES): CCOC(=O)c1c(-c2ccc(N(C)C)cc2)csc1N
InChIKey: YAZWNGDLKIJVLM-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of atypical PKCiota (unknown origin) using CREBtide as substrate incubated for 1 hr measured every 2.5 mins by ADP Quest assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 290.39, ALogP 3.24, HBA 5, HBD 1, PSA 55.56, QED 0.88
Compound (SMILES): CCOC(=O)c1c(-c2ccc3c(c2)OCO3)csc1N
InChIKey: WVUMZXGXSXTSDX-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of atypical PKCzeta (unknown origin) using CREBtide as substrate incubated for 1 hr measured every 2.5 mins by ADP Quest assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 291.33, ALogP 2.9, HBA 6, HBD 1, PSA 70.78, QED 0.88
Compound (SMILES): CCCNC(=O)COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1
InChIKey: ZAKVHDWXAFAMTH-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1R2
Assay: Inhibition of recombinant VHX (unknown origin) using pNPP as substrate by spectrophotometric analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 503.94, ALogP 5.46, HBA 5, HBD 3, PSA 109, QED 0.29
Compound (SMILES): O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1)NC1CC1
InChIKey: IIURSEJMCKFEQG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 501.92, ALogP 5.21, HBA 5, HBD 3, PSA 109, QED 0.31
Compound (SMILES): O=C(NC1CCCCC1)C(Cc1ccccc1)n1c(=O)[nH]c2cc(Cl)ccc21
InChIKey: PYBNFOLOUUXRTM-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) expressed in Escherichia coli BL21(DE3) by HSQC NMR spectroscopic analysis
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 397.91, ALogP 4.22, HBA 3, HBD 2, PSA 66.89, QED 0.68
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(F)c(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: XODSHWXKSMPDRP-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 455.41, ALogP 5.03, HBA 3, HBD 1, PSA 66.06, QED 0.56
Compound (SMILES): CCOC(=O)c1c(C)oc2cc(OC)c(OCc3oc4cc(OC)c(OCc5oc6cc(OC)c(OS(=O)(=O)[O-])cc6c5C(=O)OCC)cc4c3C(=O)OCC)cc12.[Na+]
InChIKey: HFRQXCHDKWDRKU-UHFFFAOYSA-M
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of recombinant human thrombin R97A mutant expressed in BHK cells using S2238 as substrate after overnight incubation at 25 degC
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 826.78, ALogP 7.13, HBA 17, HBD 1, PSA 228.07, QED 0.05
Compound (SMILES): CCOC(=O)c1c(C)oc2cc(OC)c(OCc3oc4cc(OC)c(OCc5oc6cc(OCC)c(OS(=O)(=O)[O-])cc6c5C(=O)OCC)cc4c3C(=O)OCC)cc12.[Na+]
InChIKey: CWMXHCYBMZHUFV-UHFFFAOYSA-M
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor-11a catalytic domain-mediated S-2366 hydrolysis preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 840.81, ALogP 7.52, HBA 17, HBD 1, PSA 228.07, QED 0.05
Compound (SMILES): O=C1OCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc21
InChIKey: HSTJKFDGUZMVEG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant monoamine oxidase-B assessed as kynuramine conversion to 6-hydroxyquinoline after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 308.25, ALogP 3.95, HBA 3, HBD 0, PSA 35.53, QED 0.81
Compound (SMILES): Nc1nc(-c2sc(NC(=O)c3ccccc3)nc2-c2ccccc2)nc2sc3c(c12)CCCC3
InChIKey: KUTOCKQHRCPVRP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 483.62, ALogP 6.2, HBA 7, HBD 2, PSA 93.79, QED 0.32
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccccn2)s1)c1ccco1
InChIKey: RHHZLCANIMVIGB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 74.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 375.41, ALogP 4.28, HBA 6, HBD 1, PSA 85.09, QED 0.53
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(C(=O)c2cccnc2)s1)c1ccco1
InChIKey: AEYQFNIOBKLRKL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 375.41, ALogP 4.28, HBA 6, HBD 1, PSA 85.09, QED 0.53
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(-c2ccccn2)s1)c1ccco1
InChIKey: KSEMQTMYQFMLHK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 347.4, ALogP 4.72, HBA 5, HBD 1, PSA 68.02, QED 0.58
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(-c2ccncc2)s1)c1ccco1
InChIKey: JYWRUTSZHRUZDL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 347.4, ALogP 4.72, HBA 5, HBD 1, PSA 68.02, QED 0.58
Compound (SMILES): Cc1sc2nc(-c3sc(NC(=O)c4ccco4)nc3-c3ccccc3)nc(N)c2c1C
InChIKey: BDBLPSCDXAOZCX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 447.55, ALogP 5.53, HBA 8, HBD 2, PSA 106.93, QED 0.38
Compound (SMILES): Nc1nc(-c2sc(NC(=O)c3ccco3)nc2-c2ccccc2)nc2sc3c(c12)CCCC3
InChIKey: SKIHJYAJHQMTPW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 473.58, ALogP 5.79, HBA 8, HBD 2, PSA 106.93, QED 0.34
Compound (SMILES): CN(C)c1nc(N)nc(-c2sc(NC(=O)c3ccco3)nc2-c2ccccc2)n1
InChIKey: DDDMPSVRAPVZGB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 407.46, ALogP 3.16, HBA 9, HBD 2, PSA 123.06, QED 0.52
Compound (SMILES): Cc1sc2nc(-c3sc(NC(=O)c4ccco4)nc3-c3ccccc3)[nH]c(=O)c2c1C
InChIKey: LSVXWXUOGPINSV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 448.53, ALogP 5.24, HBA 7, HBD 2, PSA 100.88, QED 0.39
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(-c2nc3ccccc3c(=O)[nH]2)s1)c1ccco1
InChIKey: WFYZHPLUVYGAJP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 414.45, ALogP 4.56, HBA 6, HBD 2, PSA 100.88, QED 0.45
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccn3)s2)cc1
InChIKey: HWAUTVYDPTUGOR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 415.47, ALogP 4.7, HBA 6, HBD 1, PSA 81.18, QED 0.46
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3cccnc3)s2)cc1
InChIKey: OGFOEXOGICQACP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 415.47, ALogP 4.7, HBA 6, HBD 1, PSA 81.18, QED 0.46
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3nc(N)nc(N(C)C)n3)s2)cc1
InChIKey: PMVWRANITNYUHW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 475.53, ALogP 3.14, HBA 10, HBD 2, PSA 136.22, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3nc(N)nc(N(C)C)n3)s2)cc1
InChIKey: AOXGNJOJNWIKAH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 562 nM (pChEMBL 6.25)
Descriptors: MW 431.53, ALogP 3.87, HBA 8, HBD 2, PSA 109.92, QED 0.49
Compound (SMILES): CN(C)c1nc(N)nc(-c2sc(NC(=O)c3ccccc3)nc2-c2ccccc2)n1
InChIKey: NMBGIAJFOLFEJN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 417.5, ALogP 3.56, HBA 8, HBD 2, PSA 109.92, QED 0.51
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3nc(N)c4c(C)c(C)sc4n3)s2)cc1
InChIKey: HMKDJAMSYYNNBT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 487.61, ALogP 5.94, HBA 8, HBD 2, PSA 103.02, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3nc(N)c4c(C)c(C)sc4n3)s2)cc1
InChIKey: SZQJVPMLURSEFZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 471.61, ALogP 6.24, HBA 7, HBD 2, PSA 93.79, QED 0.32
Compound (SMILES): Cc1sc2nc(-c3sc(NC(=O)c4ccccc4)nc3-c3ccccc3)nc(N)c2c1C
InChIKey: IOFHBCAHHWKXDN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 457.58, ALogP 5.93, HBA 7, HBD 2, PSA 93.79, QED 0.35
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3nc(N)c4c5c(sc4n3)CCCC5)s2)cc1
InChIKey: RJQNKCLRGAZXPX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 513.65, ALogP 6.2, HBA 8, HBD 2, PSA 103.02, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3nc(N)c4c5c(sc4n3)CCCC5)s2)cc1
InChIKey: SEVDLEUJLNRULN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 497.65, ALogP 6.5, HBA 7, HBD 2, PSA 93.79, QED 0.3
Compound (SMILES): O=C1OCc2ccc(OCCCc3ccccc3)cc21
InChIKey: CTNLLIXBFZIPOR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant monoamine oxidase-A assessed as kynuramine conversion to 6-hydroxyquinoline after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 268.31, ALogP 3.37, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](N2CNc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: YGWIAZMCWHFUNU-RQXXJAGISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Competitive binding affinity to human adenosine A2A receptor expressed in HEK293 cells after 60 mins by fluorescence polarization assay in presence of MRS5346
Measurement: Ki = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 501.54, ALogP -0.5, HBA 11, HBD 7, PSA 195.19, QED 0.22
Compound (SMILES): C[C@H](NC[C@H](O)CP(=O)(O)CC1CCCCC1)c1ccc(Cl)c(Cl)c1.Cl
InChIKey: ZQCFHOVIXCJPLE-LINSIKMZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PDSP Secondary Binding target: OPRM1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1280.71 nM (pChEMBL 5.889999866485596)
Descriptors: MW 408.31, ALogP 4.86, HBA 3, HBD 3, PSA 69.56, QED 0.54
Compound (SMILES): O=c1c2ccccc2sn1CCc1ccccc1
InChIKey: VUMUTUGUKRGYGW-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of recombinant rat MGL C208A mutant expressed in human HeLa cells using 2-oleoylglycerol as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by LC-MS analysis
Measurement: IC50 = 72.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 255.34, ALogP 3.31, HBA 3, HBD 0, PSA 22, QED 0.7
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3noc(C(C)(F)F)n3)(CC1)CC2
InChIKey: AHAIJYTWSYJSSZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human microsomal 11beta-HSD1 assessed as inhibition of conversion of radiolabeled cortisone to radiolabeled cortisol by cell-based assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 467.44, ALogP 5.54, HBA 6, HBD 0, PSA 69.63, QED 0.47
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3ccnc3)=CC[C@@H]12
InChIKey: PRBTWKCJXZGRAL-BLQWBTBKSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 using 17alpha-hydroxypregnenolone substrate
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 338.5, ALogP 4.66, HBA 3, HBD 1, PSA 38.05, QED 0.76
Compound (SMILES): CC(=O)Nc1nc(CCc2ccc(Cc3c[nH]c(N)n3)cc2)cs1.Cl
InChIKey: XYQWAISRHSHNND-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of rat VAP-1 expressed in CHO cells using [14C]-benzylamine as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 341.44, ALogP 2.78, HBA 5, HBD 3, PSA 96.69, QED 0.64
Compound (SMILES): O=C1N/C(=N/c2ccccc2F)S/C1=C\c1ccc(C(=O)O)cc1
InChIKey: SYCKPHBALHXMIR-ZROIWOOFSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 342.35, ALogP 3.42, HBA 4, HBD 2, PSA 78.76, QED 0.84
Compound (SMILES): O=C(Nc1cccc2c(=O)cc(C(=O)O)oc12)c1ccc2ccccc2c1
InChIKey: DQPJQHLZZHUOLW-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 359.34, ALogP 3.9, HBA 4, HBD 2, PSA 96.61, QED 0.58
Compound (SMILES): COc1ccc(C(=O)Nc2cccc3c(=O)cc(C(=O)O)oc23)cc1
InChIKey: OVNIVCKVZJXFDK-UHFFFAOYSA-N
Target: G protein-coupled receptor GPR35 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q33BM1
Assay: Agonist activity at rat GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 339.3, ALogP 2.75, HBA 5, HBD 2, PSA 105.84, QED 0.76
Compound (SMILES): O=C(O)c1cc(=O)c2cc(F)cc(NC(=O)c3cccc(Cl)c3Cl)c2o1
InChIKey: KUDAYHWNNMDPMX-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 396.16, ALogP 4.19, HBA 4, HBD 2, PSA 96.61, QED 0.69
Compound (SMILES): O=C(O)c1cc(=O)c2cc(F)cc(NC(=O)c3ccc(Cl)cc3Cl)c2o1
InChIKey: KBMRILYJLACQHU-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 396.16, ALogP 4.19, HBA 4, HBD 2, PSA 96.61, QED 0.69
Compound (SMILES): O=C(Nc1cc(F)cc2c(=O)cc(C(=O)O)oc12)c1ccc(Cl)c(Cl)c1
InChIKey: FKKZFNANBDRYQO-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 396.16, ALogP 4.19, HBA 4, HBD 2, PSA 96.61, QED 0.69
Compound (SMILES): COc1ccc(C(=O)Nc2cc(F)cc3c(=O)cc(C(=O)O)oc23)cc1
InChIKey: AUJZEJXAHZISEO-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 357.29, ALogP 2.89, HBA 5, HBD 2, PSA 105.84, QED 0.74
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Cl)cc3c(=O)cc(C(=O)O)oc23)cc1
InChIKey: YMINVJCQMHQVBJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 373.75, ALogP 3.41, HBA 5, HBD 2, PSA 105.84, QED 0.73
Compound (SMILES): Cc1cccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)c1
InChIKey: HYOYGHFAOWWJNT-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 402.2, ALogP 3.81, HBA 4, HBD 2, PSA 96.61, QED 0.69
Compound (SMILES): O=C(O)c1cc(=O)c2cc(Br)cc(NC(=O)c3ccc(Cl)cc3Cl)c2o1
InChIKey: SARVDTIHXSLJDV-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 457.06, ALogP 4.81, HBA 4, HBD 2, PSA 96.61, QED 0.59
Compound (SMILES): O=C(Nc1cc(Br)cc2c(=O)cc(C(=O)O)oc12)c1ccc(Cl)c(Cl)c1
InChIKey: YEAMBSPSKUHTDZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 457.06, ALogP 4.81, HBA 4, HBD 2, PSA 96.61, QED 0.59
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)cc1
InChIKey: TZKQFDIFVZAYER-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35b expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 418.2, ALogP 3.51, HBA 5, HBD 2, PSA 105.84, QED 0.67
Compound (SMILES): COc1ccccc1C(=O)Nc1cc(Br)cc2c(=O)cc(C(=O)O)oc12
InChIKey: NFUILGBRJQDWLM-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ES90
Assay: Agonist activity at mouse GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 418.2, ALogP 3.51, HBA 5, HBD 2, PSA 105.84, QED 0.67
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)cc1OC
InChIKey: YXPZMXSVNGLVQP-UHFFFAOYSA-N
Target: G protein-coupled receptor GPR35 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q33BM1
Assay: Agonist activity at rat GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 448.23, ALogP 3.52, HBA 6, HBD 2, PSA 115.07, QED 0.61
Compound (SMILES): O=C(Nc1cc(Br)cc2c(=O)cc(C(=O)O)oc12)c1ccc2c(c1)OCO2
InChIKey: FUKFLDCZGWCNGA-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 432.18, ALogP 3.23, HBA 6, HBD 2, PSA 115.07, QED 0.65
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)c(Cl)c1
InChIKey: OHKLHXMRSPNFAH-UHFFFAOYSA-N
Target: G protein-coupled receptor GPR35 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q33BM1
Assay: Agonist activity at rat GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 452.64, ALogP 4.17, HBA 5, HBD 2, PSA 105.84, QED 0.62
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)nc1
InChIKey: HUCLWZDRJIRCBM-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 419.19, ALogP 2.91, HBA 6, HBD 2, PSA 118.73, QED 0.67
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)cn1
InChIKey: FFRLOXKAKNBOMY-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ES90
Assay: Agonist activity at mouse GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 419.19, ALogP 2.91, HBA 6, HBD 2, PSA 118.73, QED 0.67
Compound (SMILES): NCc1ccc(CN(CCCCN(O)C(=O)/C=C/C(=O)[O-])C(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)[O-])c2)cc1.[Na+].[Na+]
InChIKey: MYGINLIXBHMRMY-QDBORUFSSA-L
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Competitive binding affinity to recombinant 6xHis-tagged JHDM1A (unknown origin) expressed in Escherichia coli BL21 incubated for 30 mins prior to compound addition measured after 4 hrs by fluorescence polarization assay in presence of alpha-ketoglutarate
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 710.77, ALogP 5.27, HBA 9, HBD 6, PSA 206.87, QED 0.02
Compound (SMILES): COc1cc(/C=C/C(=O)/C=C/c2cc(CC=C(C)C)c(O)c(OC)c2)cc(CC=C(C)C)c1O
InChIKey: AGFUAPYONOPZQE-UTLPMFLDSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 transcriptional activity in human HaCaT cells after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 462.59, ALogP 6.43, HBA 5, HBD 2, PSA 75.99, QED 0.31
Compound (SMILES): Clc1ccc(CNc2ncncc2-c2ccc3c(c2)OCO3)cc1Cl
InChIKey: SEERTRJTWMFXIC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin)
Measurement: IC50 = 1557 nM (pChEMBL 5.809999942779541)
Descriptors: MW 374.23, ALogP 4.79, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CCCCCN2Cc3ccc4ccccc4c3C2=O)CC1
InChIKey: YIIWKHZEONNJTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of human 5-HT7 receptor
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 443.59, ALogP 4.8, HBA 4, HBD 0, PSA 36.02, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCCCN2Cc3c(Cl)nc4ccccc4c3C2=O)CC1
InChIKey: UPKRQORUWZHUIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of human 5-HT7 receptor
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 479.02, ALogP 4.85, HBA 5, HBD 0, PSA 48.91, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIKey: CUKWUWBLQQDQAC-VEQWQPCFSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 970.1, ALogP -2.33, HBA 13, HBD 14, PSA 406.34, QED 0.03
Compound (SMILES): COc1ccc(-c2ccnc(NCc3ccc(Cl)cc3)n2)cc1
InChIKey: KIUXCHKRJQPHFK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 325.8, ALogP 4.42, HBA 4, HBD 1, PSA 47.04, QED 0.75
Compound (SMILES): COc1ccc(-c2ccnc(NCc3ccc(Cl)c(Cl)c3)n2)cc1
InChIKey: CKKUHARWBUXFAW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 360.24, ALogP 5.07, HBA 4, HBD 1, PSA 47.04, QED 0.69
Compound (SMILES): COc1cccc(-c2ccnc(NCc3ccc(Cl)cc3)n2)c1
InChIKey: AGVJTKJACRWQPP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin)
Measurement: IC50 = 6806 nM (pChEMBL 5.170000076293945)
Descriptors: MW 325.8, ALogP 4.42, HBA 4, HBD 1, PSA 47.04, QED 0.75
Compound (SMILES): COc1cccc(-c2ccnc(NCc3ccc(Cl)c(Cl)c3)n2)c1
InChIKey: IOJVCHVCXVTROS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin)
Measurement: IC50 = 5459 nM (pChEMBL 5.260000228881836)
Descriptors: MW 360.24, ALogP 5.07, HBA 4, HBD 1, PSA 47.04, QED 0.69
Compound (SMILES): Clc1cc(Cl)cc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: FFJGYBJUQCZAAY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 374.23, ALogP 4.79, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): Brc1cc(Br)cc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: QDNBLKZVYODRLC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 463.13, ALogP 5.01, HBA 5, HBD 1, PSA 56.27, QED 0.59
Compound (SMILES): COc1ccc(-c2ccnc(NCc3ccc(Cl)c(Cl)c3)n2)cc1OC
InChIKey: VGQKWMLIBUTHGG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 26020 nM (pChEMBL 4.579999923706055)
Descriptors: MW 390.27, ALogP 5.08, HBA 5, HBD 1, PSA 56.27, QED 0.64
Compound (SMILES): Clc1ccc(CNc2nccc(-c3ccc4cn[nH]c4c3)n2)cc1Cl
InChIKey: DKKAPUBGRWMMGK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin)
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 370.24, ALogP 4.94, HBA 4, HBD 2, PSA 66.49, QED 0.53
Compound (SMILES): FC(F)(F)c1cc(Br)cc(Nc2nccc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: GIQDYWGEMOCDSN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 438.2, ALogP 5.4, HBA 5, HBD 1, PSA 56.27, QED 0.59