lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C(=O)N(Cc2ccc(C(F)(F)F)cc2)c2ccccc21
InChIKey: OPPBIMDPCPZQQL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Activation of human muscarinic M5 receptor expressed in CHO cells coexpressing Gq protein assessed as potentiation of acetylcholine-induced intracellular Ca2+ mobilization
Measurement: EC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 305.25, ALogP 3.43, HBA 2, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2C(F)(F)F)c2ccc(F)cc21
InChIKey: FHHVMNIPMGSCCR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Activation of human muscarinic M5 receptor expressed in CHO cells coexpressing Gq protein assessed as potentiation of acetylcholine-induced intracellular Ca2+ mobilization
Measurement: EC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 323.25, ALogP 3.57, HBA 2, HBD 0, PSA 37.38, QED 0.63
Compound (SMILES): O=C1C(=O)N(Cc2ccc(C(F)(F)F)cc2)c2ccc(F)cc21
InChIKey: QLYLKQJDCWBWGI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Activation of human muscarinic M5 receptor expressed in CHO cells coexpressing Gq protein assessed as potentiation of acetylcholine-induced intracellular Ca2+ mobilization
Measurement: EC50 = 7130 nM (pChEMBL 5.150000095367432)
Descriptors: MW 323.25, ALogP 3.57, HBA 2, HBD 0, PSA 37.38, QED 0.63
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3cccnc3)c(F)c2)n1
InChIKey: BTOSORCOSTXHOT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as glutamate-induced calcium flux preincubated for 140 sec before glutamate challenge by calcium fluorescence assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 307.33, ALogP 3.84, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3cccnc3)c(Cl)c2)n1
InChIKey: QTJUMINQZYTSHW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as glutamate-induced calcium flux preincubated for 140 sec before glutamate challenge by calcium fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 323.78, ALogP 4.36, HBA 3, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3ccccc3)c(C#N)c2)n1
InChIKey: KYTHDBXSBSSRTI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as glutamate-induced calcium flux preincubated for 140 sec before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 313.36, ALogP 4.18, HBA 3, HBD 1, PSA 65.78, QED 0.79
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CC(F)(F)CBr
InChIKey: OBRUELXISPBTRI-NSHDSACASA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 481.32, ALogP 2.05, HBA 5, HBD 0, PSA 83.99, QED 0.44
Compound (SMILES): C=CCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COC)ccc21
InChIKey: NJXLWRJQLADOSG-LBPRGKRZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 364.42, ALogP 1.2, HBA 5, HBD 0, PSA 83.99, QED 0.56
Compound (SMILES): C=CCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COC)ccc21
InChIKey: GIUGBCHQBCYCTJ-ZDUSSCGKSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 378.45, ALogP 1.59, HBA 5, HBD 0, PSA 83.99, QED 0.53
Compound (SMILES): C=CCCCCCCCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COC)ccc21
InChIKey: VMHZRSKJCWWRNQ-FQEVSTJZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 476.64, ALogP 4.32, HBA 5, HBD 0, PSA 83.99, QED 0.23
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccsc4)cc3)cc2n(C)c1=O
InChIKey: CRYQUEMGJRNSNJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in HeLa cells by beta scintillation counter
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 410.46, ALogP 3.04, HBA 7, HBD 2, PSA 98.12, QED 0.54
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4cccs4)cc3)cc2n(C)c1=O
InChIKey: ZTRBFDUAYZURAP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in HeLa cells by beta scintillation counter
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 410.46, ALogP 3.04, HBA 7, HBD 2, PSA 98.12, QED 0.54
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccccn4)cc3)cc2n(C)c1=O
InChIKey: HESPWNZEAPUVKI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in HeLa cells by beta scintillation counter
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 405.41, ALogP 2.38, HBA 7, HBD 2, PSA 111.01, QED 0.54
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccco4)cc3)cc2n(C)c1=O
InChIKey: DHQDIUVNRWLRII-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in HeLa cells by beta scintillation counter
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 394.39, ALogP 2.57, HBA 7, HBD 2, PSA 111.26, QED 0.55
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cncc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: CCOJMMHFLKMSGW-VOTSOKGWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at chimeric FXR assessed as receptor transactivation by luciferase transcriptional reporter gene assay
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 543.83, ALogP 8.27, HBA 5, HBD 1, PSA 85.45, QED 0.23
Compound (SMILES): CC(C)c1onc(Cc2ccccc2)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: LVLDFLBQMYHHSF-VAWYXSNFSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR assessed as SRC1 peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 487.98, ALogP 7.49, HBA 4, HBD 1, PSA 72.56, QED 0.25
Compound (SMILES): CC(C)c1onc(CCc2ccccc2)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: OOFCMXPNXVXPEG-ACCUITESSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR assessed as SRC1 peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 502.01, ALogP 7.68, HBA 4, HBD 1, PSA 72.56, QED 0.23
Compound (SMILES): Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2ccc(Cl)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: SPQKGBXWBWEAKX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 469.97, ALogP 3.73, HBA 3, HBD 3, PSA 108.93, QED 0.4
Compound (SMILES): Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2ccccc2Br)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: FEIRGVQFRLUTIM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 514.43, ALogP 3.84, HBA 3, HBD 3, PSA 108.93, QED 0.36
Compound (SMILES): Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2cccc(Br)c2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: GZHGCIHWLGFTBG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 514.43, ALogP 3.84, HBA 3, HBD 3, PSA 108.93, QED 0.36
Compound (SMILES): Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2ccc(Br)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: CZMRPZLKKAXUCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 514.43, ALogP 3.84, HBA 3, HBD 3, PSA 108.93, QED 0.36
Compound (SMILES): CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: UKTIJASCFRNWCB-RMIBSVFLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Yamagata/32/1989(H1N1)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 472.54, ALogP -0.01, HBA 8, HBD 6, PSA 193.29, QED 0.09
Compound (SMILES): O=C(CCCCc1cc(CO)no1)Nc1nc(-c2ccccc2)cs1
InChIKey: MHNQHJJKXMFDIY-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.44, ALogP 3.64, HBA 6, HBD 2, PSA 88.25, QED 0.6
Compound (SMILES): O=C(CCCCc1cc(C(=O)O)no1)Nc1nc(-c2ccccc2)cs1
InChIKey: DZGAESNTKKTHRY-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 371.42, ALogP 3.85, HBA 6, HBD 2, PSA 105.32, QED 0.58
Compound (SMILES): NC(=O)c1cc(CCCCC(=O)Nc2nc(-c3ccccc3)cs2)on1
InChIKey: OYRVTVITQRVZID-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.43, ALogP 3.25, HBA 6, HBD 2, PSA 111.11, QED 0.59
Compound (SMILES): O=C(CCCCc1cc(C(=O)NO)no1)Nc1cnc2ccccc2c1
InChIKey: XULHGXKCZPJAQQ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 354.37, ALogP 2.69, HBA 6, HBD 3, PSA 117.35, QED 0.34
Compound (SMILES): O=C(CCCCc1cc(C(=O)NO)no1)Nc1ccc(-c2ccccc2)cc1
InChIKey: MVJMUSDIJCENPI-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3
Measurement: IC50 = 7410 nM (pChEMBL 5.130000114440918)
Descriptors: MW 379.42, ALogP 3.81, HBA 5, HBD 3, PSA 104.46, QED 0.31
Compound (SMILES): CC(C)OC(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(N4CCCCC4)cc3)s2)C(=O)O)CC1
InChIKey: URSSKCFDTXBION-XMMPIXPASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 549.72, ALogP 4.39, HBA 7, HBD 2, PSA 116.25, QED 0.5
Compound (SMILES): CC(C)OC(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccccc3)s2)C(=O)O)CC1
InChIKey: UPNGQGNTHSPTJW-LJQANCHMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 11290 nM (pChEMBL 4.949999809265137)
Descriptors: MW 466.58, ALogP 3.4, HBA 6, HBD 2, PSA 113.01, QED 0.65
Compound (SMILES): CC(C)OC(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(O)cc3)s2)C(=O)O)CC1
InChIKey: ZVKAVYCKILWYEA-LJQANCHMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 482.58, ALogP 3.11, HBA 7, HBD 3, PSA 133.24, QED 0.55
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)C)CC3)s2)cc1
InChIKey: DLLCDWXNWWRIFJ-HXUWFJFHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 496.61, ALogP 3.41, HBA 7, HBD 2, PSA 122.24, QED 0.57
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2C(F)(F)F)c2c(F)cccc21
InChIKey: ZSCLWXDPEMLRQW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Activation of human muscarinic M5 receptor expressed in CHO cells coexpressing Gq protein assessed as potentiation of acetylcholine-induced intracellular Ca2+ mobilization
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.24, ALogP 3.57, HBA 2, HBD 0, PSA 37.38, QED 0.63
Compound (SMILES): O=C1C(=O)N(Cc2ccc(C(F)(F)F)cc2)c2c(F)cccc21
InChIKey: KXXRXMVVPVEVCB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Activation of human muscarinic M5 receptor expressed in CHO cells coexpressing Gq protein assessed as potentiation of acetylcholine-induced intracellular Ca2+ mobilization
Measurement: EC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 323.24, ALogP 3.57, HBA 2, HBD 0, PSA 37.38, QED 0.63
Compound (SMILES): C=Cc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COC)ccc32)cc1
InChIKey: IXNAXPALFGYLBG-SFHVURJKSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 440.52, ALogP 2.86, HBA 5, HBD 0, PSA 83.99, QED 0.62
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(C(F)CBr)cc1
InChIKey: FGBBQLKNFNUJTG-DIMJTDRSSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 539.42, ALogP 3.62, HBA 5, HBD 0, PSA 83.99, QED 0.38
Compound (SMILES): C=CCOc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COC)ccc32)cc1
InChIKey: OJYJCHGYJSCGSY-SFHVURJKSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 470.55, ALogP 2.78, HBA 6, HBD 0, PSA 93.22, QED 0.41
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2C[C@H]1CO1
InChIKey: XRLQEVLRBDPXIT-RYUDHWBXSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 380.42, ALogP 0.41, HBA 6, HBD 0, PSA 96.52, QED 0.52
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(OCC(O)CF)cc1
InChIKey: DPMMEOUVESBMSC-ZENAZSQFSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 506.55, ALogP 1.92, HBA 7, HBD 1, PSA 113.45, QED 0.49
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2C[C@H](O)CO
InChIKey: XXUBHIOESHILCG-RYUDHWBXSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 398.44, ALogP -0.63, HBA 7, HBD 2, PSA 124.45, QED 0.59
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCC(O)CO
InChIKey: RBQBJJBLAZNQJZ-UEWDXFNNSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 412.46, ALogP -0.24, HBA 7, HBD 2, PSA 124.45, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)N(S(N)(=O)=O)CC2
InChIKey: FDWMSLIDFLYXTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant full length carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.42, ALogP 1.85, HBA 4, HBD 1, PSA 81.86, QED 0.91
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(Br)cc1)N(S(N)(=O)=O)CC2
InChIKey: QIEGIEMPXQIDCB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant full length carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki = 10710 nM (pChEMBL 4.96999979019165)
Descriptors: MW 427.32, ALogP 2.62, HBA 4, HBD 1, PSA 81.86, QED 0.81
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(COC(=O)N4CCN(c5ccccc5)CC4)cc3)cc2n(C)c1=O
InChIKey: YWUJCPSADGKYGD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in HeLa cells by beta scintillation counter
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 473.53, ALogP 2.69, HBA 7, HBD 1, PSA 92.57, QED 0.49
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(COC(=O)N4CCc5ccccc5C4)cc3)cc2n(C)c1=O
InChIKey: VSSYIBSAPKWPMX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in HeLa cells by beta scintillation counter
Measurement: Ki = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 444.49, ALogP 2.93, HBA 6, HBD 1, PSA 89.33, QED 0.53
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(COC(=O)NCc4ccccc4)cc3)cc2n(C)c1=O
InChIKey: YZEXEMPZEBDEMA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in HeLa cells by beta scintillation counter
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 418.45, ALogP 2.66, HBA 6, HBD 2, PSA 98.12, QED 0.52
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccccc4)cc3)cc2n(CCC)c1=O
InChIKey: DUUGGDGHFBNLHS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in HeLa cells by beta scintillation counter
Measurement: Ki = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 460.53, ALogP 4.73, HBA 6, HBD 2, PSA 98.12, QED 0.4
Compound (SMILES): CC(C)c1onc(CCCc2ccccc2)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: XXYLNCPQPFZEFG-CCEZHUSRSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR assessed as SRC1 peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 516.04, ALogP 8.07, HBA 4, HBD 1, PSA 72.56, QED 0.2
Compound (SMILES): CC(C)c1onc(CCc2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: NEFNDEIUAAEYCY-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR assessed as SRC1 peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 570.9, ALogP 8.99, HBA 4, HBD 1, PSA 72.56, QED 0.19
Compound (SMILES): CC(C)c1onc(COC(C)(C)C)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: DZYAVCZWDRKSCB-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR assessed as SRC1 peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 483.99, ALogP 7.21, HBA 5, HBD 1, PSA 81.79, QED 0.32
Compound (SMILES): CC(C)c1onc(CO)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: IYVVOGUZUDWKBQ-VOTSOKGWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR assessed as SRC1 peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 427.88, ALogP 5.39, HBA 5, HBD 2, PSA 92.79, QED 0.47
Compound (SMILES): Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2ccccc2C)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: ISSOTBADBXHWMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 449.56, ALogP 3.39, HBA 3, HBD 3, PSA 108.93, QED 0.42
Compound (SMILES): Cc1cccc(-c2c(C(=O)N[n+]3c(C)cc(C)cc3C)[nH]c3ccc(S(N)(=O)=O)cc23)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: QZZDZUXUJLPXNP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 449.56, ALogP 3.39, HBA 3, HBD 3, PSA 108.93, QED 0.42
Compound (SMILES): Cc1ccc(-c2c(C(=O)N[n+]3c(C)cc(C)cc3C)[nH]c3ccc(S(N)(=O)=O)cc23)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: DEONFKAKZUGJTR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 449.56, ALogP 3.39, HBA 3, HBD 3, PSA 108.93, QED 0.42
Compound (SMILES): CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O)[C@H](O)CO
InChIKey: QNRRHYPPQFELSF-CNYIRLTGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Yamagata/32/1989(H1N1)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 3.42 nM (pChEMBL 8.470000267028809)
Descriptors: MW 346.34, ALogP -2.92, HBA 7, HBD 7, PSA 187.22, QED 0.19
Compound (SMILES): O=C(CCCCc1cc(C(=O)NO)no1)NC1CCCC1
InChIKey: WUHKYDFXDRUWOB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 295.34, ALogP 1.57, HBA 5, HBD 3, PSA 104.46, QED 0.4
Compound (SMILES): O=C(CCCCc1cc(C(=O)NO)no1)NC1CCCCC1
InChIKey: UELDPZVVXAGZLE-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.37, ALogP 1.96, HBA 5, HBD 3, PSA 104.46, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)NCC(=O)Nc3ccc(-c4cc(C(=O)NO)no4)cc3)no2)cc1
InChIKey: ZXTLHZYBSDYVKP-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 562.54, ALogP 3.83, HBA 10, HBD 5, PSA 197.92, QED 0.16
Compound (SMILES): C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2)c1
InChIKey: IYRJQVYDXHALDE-AWEZNQCLSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of GST-tagged PRMT1 by methylation assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 445.45, ALogP 2.78, HBA 5, HBD 3, PSA 102.04, QED 0.52
Compound (SMILES): CC(C)OC(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)s2)C(=O)O)CC1
InChIKey: CLWZJBNUWLJFOR-LJQANCHMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 550.58, ALogP 4.3, HBA 7, HBD 2, PSA 122.24, QED 0.5
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)C)CC3)s2)cc1
InChIKey: GYETWAWIKBOMPE-OAQYLSRUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 510.63, ALogP 3.8, HBA 7, HBD 2, PSA 122.24, QED 0.53
Compound (SMILES): CCCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)C)CC3)s2)cc1
InChIKey: CODHXMDFRPLWJO-JOCHJYFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 524.66, ALogP 4.19, HBA 7, HBD 2, PSA 122.24, QED 0.48
Compound (SMILES): CC(C)OC(=O)N1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(OC(C)C)cc3)s2)C(=O)O)CC1
InChIKey: OFCXTZZJEVUZRH-JOCHJYFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 524.66, ALogP 4.19, HBA 7, HBD 2, PSA 122.24, QED 0.5
Compound (SMILES): C[C@](O)(COc1ccc(Cl)c(F)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: SSFVOEAXHZGTRJ-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 416.76, ALogP 4.14, HBA 4, HBD 2, PSA 82.35, QED 0.72
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1I
InChIKey: AATPYXMXFBBKFO-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 400.22, ALogP 3.17, HBA 6, HBD 2, PSA 96.28, QED 0.77
Compound (SMILES): CCCNc1ncnc2ccc(Br)cc12
InChIKey: DOZMJXJVQQNXMN-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8/Cyclin C (unknown origin) using RBER-IRStide as substrate by radiometric assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 266.14, ALogP 3.21, HBA 3, HBD 1, PSA 37.81, QED 0.93
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCCO)nc2N)cc1I
InChIKey: QEDZJVBTAIIIKK-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 444.27, ALogP 2.99, HBA 7, HBD 3, PSA 102.52, QED 0.56
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCCCO)nc2N)cc1I
InChIKey: FMAJSGZHUASBCF-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 458.3, ALogP 3.38, HBA 7, HBD 3, PSA 102.52, QED 0.41
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCC(C)O)nc2N)cc1I
InChIKey: LASOJZQWBVFRTA-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 458.3, ALogP 3.38, HBA 7, HBD 3, PSA 102.52, QED 0.55
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCC(O)CO)nc2N)cc1I
InChIKey: VRXIVUXLYYNEHC-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 474.3, ALogP 2.35, HBA 8, HBD 4, PSA 122.75, QED 0.43
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NC(CO)CO)nc2N)cc1I
InChIKey: PAYROHWFGZADBR-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 474.3, ALogP 2.35, HBA 8, HBD 4, PSA 122.75, QED 0.43
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCC(CO)CO)nc2N)cc1I
InChIKey: FMZYBGJNDNHQHB-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 488.33, ALogP 2.6, HBA 8, HBD 4, PSA 122.75, QED 0.4
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NC(C)(C)CO)nc2N)cc1I
InChIKey: OLLXXVGRMYIESK-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 472.33, ALogP 3.77, HBA 7, HBD 3, PSA 102.52, QED 0.53
Compound (SMILES): COc1cc(C)c(Cc2cnc(N)nc2N)cc1OC
InChIKey: KEEYRKYKLYARHO-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.32, ALogP 1.56, HBA 6, HBD 2, PSA 96.28, QED 0.88
Compound (SMILES): CCc1cc(OC)c(OC)cc1Cc1cnc(N)nc1N
InChIKey: VGDDISWEMMUAON-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.35, ALogP 1.81, HBA 6, HBD 2, PSA 96.28, QED 0.87
Compound (SMILES): CCCc1cc(OC)c(OC)cc1Cc1cnc(N)nc1N
InChIKey: RSAYXWLOHLCKLF-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.38, ALogP 2.2, HBA 6, HBD 2, PSA 96.28, QED 0.85
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)c(C(C)C)cc1OC
InChIKey: PYNPWUIBJMVRIG-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 302.38, ALogP 2.37, HBA 6, HBD 2, PSA 96.28, QED 0.88
Compound (SMILES): c1cncc(N2CC3CNC3C2)c1
InChIKey: UYZGGVMCTYTMRJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 175.24, ALogP 0.49, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): Clc1ccc(N2CCC3(CCN3)C2)cn1
InChIKey: JGNWYPPUUWHRGM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 223.71, ALogP 1.68, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): c1cncc(N2CCC3(CCN3)C2)c1
InChIKey: KBMDSSLZTMXSDI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 189.26, ALogP 1.02, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): Clc1ccc(N2CCC3(CCCN3)C2)cn1
InChIKey: IQMOKOUVFKGBSZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 237.73, ALogP 2.07, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)c(C2CC2)cc1OC
InChIKey: BOIPSMBURQLWPD-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.36, ALogP 2.13, HBA 6, HBD 2, PSA 96.28, QED 0.88
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)c(CC(C)C)cc1OC
InChIKey: MFFLGGCSVHXZGW-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 316.41, ALogP 2.45, HBA 6, HBD 2, PSA 96.28, QED 0.85
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)c(C(C)(C)C)cc1OC
InChIKey: CGQOAPADKHJRND-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.41, ALogP 2.55, HBA 6, HBD 2, PSA 96.28, QED 0.9
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)c(C2CCC2)cc1OC
InChIKey: YXFWFTUMJXICLQ-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.39, ALogP 2.52, HBA 6, HBD 2, PSA 96.28, QED 0.88
Compound (SMILES): COc1cc(C(C)C)c(C(O)c2cnc(N)nc2N)cc1OC
InChIKey: MXKBJDXIQUUHLJ-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.38, ALogP 1.86, HBA 7, HBD 3, PSA 116.51, QED 0.77
Compound (SMILES): COc1cc(C(=O)c2cnc(N)nc2N)c(C(C)C)cc1OC
InChIKey: PUNZBSLUOYSTIG-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.36, ALogP 2.01, HBA 7, HBD 2, PSA 113.35, QED 0.81
Compound (SMILES): c1cncc(N2CCC3(CCCN3)C2)c1
InChIKey: NXIPMBQVNTWEEX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]-epibatidine from human nAChR alpha4beta2 expressed in human SH-EP1 cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 203.29, ALogP 1.41, HBA 3, HBD 1, PSA 28.16, QED 0.75
Compound (SMILES): Clc1ccc(N2CCC3(CCNC3)C2)cn1
InChIKey: RVRWHEINTYMPOQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 237.73, ALogP 1.92, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): c1cncc(N2CCC3(CCNC3)C2)c1
InChIKey: VDJKJWWRXHDLDM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 203.29, ALogP 1.27, HBA 3, HBD 1, PSA 28.16, QED 0.74
Compound (SMILES): CCc1cc(OC)c(OC)cc1CCc1cnc(N)nc1N
InChIKey: GLAOXCGINXQGJD-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.38, ALogP 2.01, HBA 6, HBD 2, PSA 96.28, QED 0.85
Compound (SMILES): CCc1cc(OC)c(OC)cc1Oc1cnc(N)nc1N
InChIKey: LPTNABSKOFMFNP-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 290.32, ALogP 2.01, HBA 7, HBD 2, PSA 105.51, QED 0.87
Compound (SMILES): COc1cc(Oc2cnc(N)nc2N)c(C(C)C)cc1OC
InChIKey: QVZLKMLKJOKUHQ-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 304.35, ALogP 2.57, HBA 7, HBD 2, PSA 105.51, QED 0.87
Compound (SMILES): CC(C)c1ccccc1Oc1cnc(N)nc1N
InChIKey: YILCHFFZMXESIM-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 244.3, ALogP 2.56, HBA 5, HBD 2, PSA 87.05, QED 0.87
Compound (SMILES): COc1ccc(C(C)C)c(Oc2cnc(N)nc2N)c1
InChIKey: JIAVFCRYYYAQPY-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 274.32, ALogP 2.57, HBA 6, HBD 2, PSA 96.28, QED 0.89
Compound (SMILES): COc1ccc(Oc2cnc(N)nc2N)c(C(C)C)c1
InChIKey: HIKYTWIVLKHYIM-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 274.32, ALogP 2.57, HBA 6, HBD 2, PSA 96.28, QED 0.89
Compound (SMILES): COc1cc(Oc2cnc(N)nc2N)c(C(C)C)cc1Br
InChIKey: UXZIOQCGIFBABV-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 353.22, ALogP 3.33, HBA 6, HBD 2, PSA 96.28, QED 0.88
Compound (SMILES): COc1cccc(/C=C/C(=O)/C=C(O)/C=C/c2cccc(OC)c2)c1
InChIKey: PESKYAXDUKYINS-ZFULPTHRSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05412
Assay: Inhibition of Fos-Jun dimer formation (unknown origin) by EMSA method
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 336.39, ALogP 4.44, HBA 4, HBD 1, PSA 55.76, QED 0.46
Compound (SMILES): COc1cc(Oc2cnc(N)nc2N)c(C(C)C)cc1I
InChIKey: DUWZFANLTWXYCX-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 400.22, ALogP 3.17, HBA 6, HBD 2, PSA 96.28, QED 0.77
Compound (SMILES): COc1cc(Oc2cnc(N)nc2N)c(C(C)C)cc1-c1ccc(F)cc1
InChIKey: WRLPRSJDJPPCQU-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.41, ALogP 4.37, HBA 6, HBD 2, PSA 96.28, QED 0.69
Compound (SMILES): COc1cc(Oc2cnc(N)nc2N)c(C(C)C)cc1C#N
InChIKey: CAEAPEFQIXQAMJ-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.33, ALogP 2.44, HBA 7, HBD 2, PSA 120.07, QED 0.89
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C
InChIKey: IBCZHROKDLOJJF-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 288.35, ALogP 2.87, HBA 6, HBD 2, PSA 96.28, QED 0.9
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C(C)C
InChIKey: SXAAXDVCLIWUTC-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X2/3 receptor expressed in human 1321N1 cells by FLIPR assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 316.41, ALogP 3.69, HBA 6, HBD 2, PSA 96.28, QED 0.87
Compound (SMILES): Cn1nc(-c2ccc(F)cc2)cc1-c1ccc2c(c1)CC1CCC(C2)C12CN(CC(F)(F)F)S(=O)(=O)N2
InChIKey: IYFJURORHSNANJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 534.58, ALogP 4.47, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): Cn1nc(-c2ccc3c(c2)C[C@H]2CC[C@@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1ccc(F)cc1
InChIKey: MNWXELRUSOMFCS-BPYKYCOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 534.58, ALogP 4.47, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3cn(-c4ccccc4F)cn3)cc2C1
InChIKey: TVOQHHUFTWLFQD-DCLXLUIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 520.55, ALogP 4.25, HBA 4, HBD 1, PSA 67.23, QED 0.53
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3cn(-c4cccc(F)c4)cn3)cc2C1
InChIKey: BDNSLMRUQZNJGS-DCLXLUIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 520.55, ALogP 4.25, HBA 4, HBD 1, PSA 67.23, QED 0.53
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3cn(-c4ccc(F)cc4F)cn3)cc2C1
InChIKey: JZUCDZGRVQKIAJ-XLNZFTOWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 538.54, ALogP 4.39, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3cn(-c4ccc(F)c(F)c4)cn3)cc2C1
InChIKey: PPHJBMJSEUMYSD-XLNZFTOWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 538.54, ALogP 4.39, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3cn(-c4ccc(Cl)cc4)cn3)cc2C1
InChIKey: LJZBSNCXOJLKNY-DCLXLUIPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 537.01, ALogP 4.77, HBA 4, HBD 1, PSA 67.23, QED 0.52
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3cn(-c4ccc(Cl)c(Cl)c4)cn3)cc2C1
InChIKey: JAYWWVGRDYLXQP-XLNZFTOWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 571.45, ALogP 5.42, HBA 4, HBD 1, PSA 67.23, QED 0.46
Compound (SMILES): Cn1nc(-c2ccc3c(c2)CC2CCC(C3)C23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1ccccc1F
InChIKey: JKOIUXVVGKZJDS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 534.58, ALogP 4.47, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): Cn1nc(-c2ccc3c(c2)C[C@H]2CC[C@@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1cccc(F)c1
InChIKey: KPILYJMXAJUQSK-BPYKYCOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 534.58, ALogP 4.47, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): Cn1nc(-c2ccc3c(c2)C[C@H]2CC[C@@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1ccc(F)cc1F
InChIKey: CUYLHLLGYQTBBV-OSWQYVSFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 552.57, ALogP 4.61, HBA 4, HBD 1, PSA 67.23, QED 0.48
Compound (SMILES): Cn1nc(-c2ccc3c(c2)C[C@H]2CC[C@@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1ccc(F)c(F)c1
InChIKey: XPXXEINDRPZKBX-WZOHSFFVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 552.57, ALogP 4.61, HBA 4, HBD 1, PSA 67.23, QED 0.48
Compound (SMILES): Cn1nc(-c2ccc3c(c2)C[C@H]2CC[C@@H](C3)[C@]23CN(CC(F)(F)F)S(=O)(=O)N3)cc1-c1ccc(Cl)cc1
InChIKey: HPQWCXZTMUQQRZ-BPYKYCOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 551.03, ALogP 4.98, HBA 4, HBD 1, PSA 67.23, QED 0.5