lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)c4ccccc4OC)ccc3CC[C@H]2O)cc1
InChIKey: IZCUERMQQICPKT-ILBGXUMGSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by patch-clamp electrophysiology method
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 480.59, ALogP 3.84, HBA 5, HBD 3, PSA 104.73, QED 0.48
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)c4ccc(OC)cc4)ccc3CC[C@H]2O)cc1
InChIKey: SDEBMDJERWDMJW-JWQCQUIFSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by patch-clamp electrophysiology method
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 480.59, ALogP 3.84, HBA 5, HBD 3, PSA 104.73, QED 0.48
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccsc4)cc3)cc2n(C)c1=O
InChIKey: CRYQUEMGJRNSNJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cells by beta scintillation counter
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cells by beta scintillation counter
Measurement: Ki = 10 nM (pChEMBL 8)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cells by beta scintillation counter
Measurement: Ki = 81.3 nM (pChEMBL 7.090000152587891)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cells by beta scintillation counter
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
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: Displacement of radioligand from human FXR by scintillation proximity assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
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 transfected in african green monkey CV1 cells by luciferase reporter gene transient transfection assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
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 transfected in african green monkey CV1 cells by luciferase reporter gene transient transfection assay
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 1.01 nM (pChEMBL 9)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
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/Puerto Rico/8/1934(H1N1)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 931 nM (pChEMBL 6.03000020980835)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 885 nM (pChEMBL 6.050000190734863)
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
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
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
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
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
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 in presence of 1% bovine serum albumin
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
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 M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Activation of rat muscarinic M1 receptor expressed in CHO cells co-expressing 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 M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Activation of rat muscarinic M1 receptor expressed in CHO cells co-expressing Gq protein assessed as potentiation of acetylcholine-induced intracellular Ca2+ mobilization
Measurement: EC50 = 5180 nM (pChEMBL 5.289999961853027)
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-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 = 9.3 nM (pChEMBL 8.029999732971191)
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-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 = 43 nM (pChEMBL 7.369999885559082)
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-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 = 10 nM (pChEMBL 8)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
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-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 = 145 nM (pChEMBL 6.840000152587891)
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-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 = 11 nM (pChEMBL 7.960000038146973)
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-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 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 412.46, ALogP -0.24, HBA 7, HBD 2, PSA 124.45, QED 0.56
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)c4cccc(Cl)c4)ccc3CC[C@H]2O)cc1
InChIKey: TUJKWXNODHPYIC-DNQXCXABSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by patch-clamp electrophysiology method
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 485.01, ALogP 4.48, HBA 4, HBD 3, PSA 95.5, QED 0.48
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)c4ccc(Cl)cc4)ccc3CC[C@H]2O)cc1
InChIKey: CILLBDBCCFOXFS-DNQXCXABSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by patch-clamp electrophysiology method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 485.01, ALogP 4.48, HBA 4, HBD 3, PSA 95.5, QED 0.48
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)c4cc(OC)cc(OC)c4)ccc3CC[C@H]2O)cc1
InChIKey: FRAHIWGXWNHJKA-CLJLJLNGSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by patch-clamp electrophysiology method
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 510.61, ALogP 3.85, HBA 6, HBD 3, PSA 113.96, QED 0.42
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)N(S(N)(=O)=O)CC2
InChIKey: FDWMSLIDFLYXTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki = 8980 nM (pChEMBL 5.050000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki = 25700 nM (pChEMBL 4.590000152587891)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cells by beta scintillation counter
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cells by beta scintillation counter
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cells by beta scintillation counter
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cells by beta scintillation counter
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
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 transfected in african green monkey CV1 cells by luciferase reporter gene transient transfection assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
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 transfected in african green monkey CV1 cells by luciferase reporter gene transient transfection assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
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 transfected in african green monkey CV1 cells by luciferase reporter gene transient transfection assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
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 transfected in african green monkey CV1 cells by luciferase reporter gene transient transfection assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
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/Puerto Rico/8/1934(H1N1)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 5.97 nM (pChEMBL 8.220000267028809)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
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: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human GST-tagged CARM1 by methylation assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
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
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
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
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
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
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
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
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: In Vitro CYP Inhibition Assay: P450 enzyme inhibition was measured using human cDNA-expressed CYP3A4, 2D6, 2C19, 2C9, and 1A2 recombinant enzymes and fluorogenic substrates (coumarin analogues) that are converted to fluorescent products. The analogues utilized for each isoenzyme are as follows: 7-benzyloxy-trifluoromethylcoumarin, (BFC) for 3A4; 3-[2-(N,N-diethyl-N-methyl amino)ethyl]7-methoxy-4-methylcoumarin, (AMMC) for 2D6; 3-cyano-7-ethoxycoumarin, (CEC) for 2C19 and 1 A2; and 7-methoxy-4-trifluoro-methylcoumarin, (MFC) for 2C9. These substrates were utilized at a single concentration (either 50 uM or 75 uM) at or near the apparent Km for each substrate. Fluorescence intensity was measured using a Wallac 1420 Victor3 Multi-label Counter Model (PerkinElmer, Wellesley, Mass.), with an excitation wavelength filter of 405 nm, and an emission filter of 460 nm (535 nm for the 3A4 and 2C9 substrates). Compound stocks (10 mM in a 4:1 ratio of acetonitrile:DMSO) were tested in this study using an 8-point dose response curve in duplicate (ranging from 0.15 uM-20.0 uM). The concentration of acetonitrile was kept constant at 0.4%, and the reaction was carried out at 37° C. for 30 minutes.
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 416.76, ALogP 4.14, HBA 4, HBD 2, PSA 82.35, QED 0.72
Compound (SMILES): COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1
InChIKey: SNHCRNMVYDHVDT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells preincubated for 60 mins followed by VEGF stimulation and measured after 10 mins by ELISA
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 279.34, ALogP 3.71, HBA 4, HBD 0, PSA 38.25, QED 0.73
Compound (SMILES): O=c1c(Cc2ccc(-c3ccccc3)cc2)c(Cc2ccc(O)cc2)oc2ccc(O)cc12
InChIKey: CUMJVSVAGJNSJD-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human cloned LMW-PTP isoform 2 expressed in Escherichia coli TB1
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 434.49, ALogP 6.05, HBA 4, HBD 2, PSA 70.67, QED 0.35
Compound (SMILES): O=c1c(Cc2ccc(-c3ccc(O)cc3)cc2)c(-c2ccc(O)cc2)oc2cc(O)ccc12
InChIKey: NYWHWFKJNUWYNP-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human cloned LMW-PTP isoform 2 expressed in Escherichia coli TB1
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 436.46, ALogP 5.83, HBA 5, HBD 3, PSA 90.9, QED 0.33
Compound (SMILES): O=C(O)c1cccc(-c2ccc(Cc3c(-c4ccc(O)cc4)oc4cc(O)ccc4c3=O)cc2)c1
InChIKey: FTADOYUTBLFORS-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human cloned LMW-PTP isoform 2 expressed in Escherichia coli TB1
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 464.47, ALogP 5.83, HBA 5, HBD 3, PSA 107.97, QED 0.3
Compound (SMILES): O=c1c(Cc2ccc(-c3ccc(O)c(O)c3)cc2)c(-c2ccc(O)cc2)oc2cc(O)ccc12
InChIKey: RPVCRYUGYBZLQH-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human cloned LMW-PTP isoform 2 expressed in Escherichia coli TB1
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 452.46, ALogP 5.54, HBA 6, HBD 4, PSA 111.13, QED 0.27
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCC(F)=C(F)F
InChIKey: KECFNHULKQPLHJ-NSHDSACASA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 432.42, ALogP 2.48, 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(F)cc1
InChIKey: NVEIBIBNNZZXLH-INIZCTEOSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 432.47, ALogP 2.35, HBA 5, HBD 0, PSA 83.99, QED 0.65
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(C(F)(F)F)cc1
InChIKey: YGIPKOMPEBEYJK-INIZCTEOSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 482.48, ALogP 3.23, HBA 5, HBD 0, PSA 83.99, QED 0.59
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QIZVTMONNDOOLR-INIZCTEOSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 550.48, ALogP 4.25, HBA 5, HBD 0, PSA 83.99, QED 0.4
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)C(C4(CCCC(C)(C)O)CC4)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: WFPGMTGDYDCQLS-LMQQRSCXSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activation of VDR in human THP1 cells assessed as increase in cathelicidin antimicrobial peptide mRNA expression by RT-PCR
Measurement: EC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 426.64, ALogP 5.77, HBA 3, HBD 3, PSA 60.69, QED 0.47
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1CCc2nc(-c3ccc(F)cc3)sc2C1.O=C(O)C(F)(F)F
InChIKey: SDVRCAUGRBMIJI-QJHJCNPRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 441.53, ALogP 2.46, HBA 6, HBD 1, PSA 103.32, QED 0.77
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1CCc2ccsc2C1.O=C(O)C(F)(F)F
InChIKey: KGMKGWNPSZGEKB-IODNYQNNSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 346.46, ALogP 1.25, HBA 5, HBD 1, PSA 90.43, QED 0.89
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1CCn2cnnc2C1.O=C(O)C(F)(F)F
InChIKey: FLTMHOHXGWWOGL-FXMYHANSSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 331.38, ALogP -0.76, HBA 7, HBD 1, PSA 121.14, QED 0.77
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1CCn2c(nnc2C(F)(F)F)C1.O=C(O)C(F)(F)F
InChIKey: ALWYORBLZLQCCJ-ACMTZBLWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 399.38, ALogP 0.26, HBA 7, HBD 1, PSA 121.14, QED 0.78
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccc(Br)cc1
InChIKey: XYFRNMVFUDZAFV-GHXDPTCOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 2737 nM (pChEMBL 5.559999942779541)
Descriptors: MW 226.12, ALogP 2.51, HBA 1, HBD 1, PSA 26.02, QED 0.82
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]2CN)cc1.Cl
InChIKey: QTQXSVYMFOYPGS-NDXYWBNTSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 161.25, ALogP 2.06, HBA 1, HBD 1, PSA 26.02, QED 0.71
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccc(C(F)(F)F)cc1
InChIKey: VHRFQQYFGAYIIO-GHXDPTCOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 215.22, ALogP 2.77, HBA 1, HBD 1, PSA 26.02, QED 0.81
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1cccc(F)c1F
InChIKey: CYQYAFBTNDIJDT-HNJRQZNRSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 183.2, ALogP 2.03, HBA 1, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccc(F)cc1F
InChIKey: XGBZQNZNWZVGKB-VNUWRVCDSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 183.2, ALogP 2.03, HBA 1, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1c(F)cccc1F
InChIKey: ZUNMYZYZEKBQRE-HHQFNNIRSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 3342 nM (pChEMBL 5.480000019073486)
Descriptors: MW 183.2, ALogP 2.03, HBA 1, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1ccc(F)c(F)c1
InChIKey: ICBFTJLBUFYPEF-SCLLHFNJSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 183.2, ALogP 2.03, HBA 1, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): O=c1c(Cc2ccc(-c3ccc(O)c(O)c3)cc2)c(-c2ccc(O)cc2)oc2ccccc12
InChIKey: YMGDLFHMXJVBJO-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human cloned LMW-PTP isoform 2 expressed in Escherichia coli TB1
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.46, ALogP 5.83, HBA 5, HBD 3, PSA 90.9, QED 0.31
Compound (SMILES): O=C(O)c1ccc(-c2ccc(Cc3c(-c4ccc(O)cc4)oc4cc(O)ccc4c3=O)cc2)cc1O
InChIKey: ZWDGDNDJFJXZIW-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human cloned LMW-PTP isoform 2 expressed in Escherichia coli TB1
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 480.47, ALogP 5.53, HBA 6, HBD 4, PSA 128.2, QED 0.26
Compound (SMILES): O=C(O)c1ccc(-c2ccc(Cc3c(-c4ccc(O)cc4)oc4ccccc4c3=O)cc2)cc1O
InChIKey: RLZLKCASKCHDTQ-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human cloned LMW-PTP isoform 2 expressed in Escherichia coli TB1
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 464.47, ALogP 5.83, HBA 5, HBD 3, PSA 107.97, QED 0.3
Compound (SMILES): CCCN1CC(F)(F)c2cc(S(=O)(=O)N3CCC[C@H]3COC)ccc21
InChIKey: KCHNTZFCEGVIAE-ZDUSSCGKSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.45, ALogP 2.81, HBA 4, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(F)(F)CN2CCCF
InChIKey: KLLCNDRQWIVTAV-ZDUSSCGKSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7
Measurement: IC50 = 5640 nM (pChEMBL 5.25)
Descriptors: MW 392.44, ALogP 2.76, HBA 4, HBD 0, PSA 49.85, QED 0.72
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCOCCCOCCF
InChIKey: KZWLTMGYYYAWSP-KRWDZBQOSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 486.56, ALogP 1.8, HBA 7, HBD 0, PSA 102.45, QED 0.29
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)C(C4(CCC(=O)C(C)(C)O)CC4)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: JKRFMOIIMQLASH-RFTHJHCXSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activation of VDR in human THP1 cells assessed as increase in cathelicidin antimicrobial peptide mRNA expression by RT-PCR
Measurement: EC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 440.62, ALogP 4.95, HBA 4, HBD 3, PSA 77.76, QED 0.51
Compound (SMILES): COc1cc2ncn(-c3cc(O[C@@H](C)c4ccccc4Cl)c(C(N)=O)s3)c2cc1OC
InChIKey: UHCHLTQBLNUYRT-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of full length human PLK3 expressed in baculovirus-infected Trichoplusia ni cells by scintillation proximity assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 457.94, ALogP 5, HBA 7, HBD 1, PSA 88.6, QED 0.42
Compound (SMILES): COc1ccc(CN2CCN(Cc3ccccc3)[C@@H](CO)C2)cc1
InChIKey: RHUXOEGREIFOAV-LJQANCHMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma-1 receptor after 180 mins by scintillation counting analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 326.44, ALogP 2.37, HBA 4, HBD 1, PSA 35.94, QED 0.88
Compound (SMILES): CN1CCN(c2ncnc3ccccc23)CC1
InChIKey: RDYFSMILBPHDCN-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of Huntingtin protein aggregation by cell based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.3, ALogP 1.38, HBA 4, HBD 0, PSA 32.26, QED 0.74
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(CCCC(=O)O)CC2)c1
InChIKey: LJTPXVRRDJMQQT-DEOSSOPVSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 586.72, ALogP 1.64, HBA 7, HBD 6, PSA 208.77, QED 0.14
Compound (SMILES): COC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(NC(=O)CCN)c2)CC1
InChIKey: FHNQZDABTSHEEZ-VWLOTQADSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 600.74, ALogP 1.73, HBA 8, HBD 5, PSA 197.77, QED 0.12
Compound (SMILES): CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(NC(=O)CCN)c2)CC1
InChIKey: HWNRARJHWWELBD-VWLOTQADSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 599.76, ALogP 1.3, HBA 7, HBD 6, PSA 200.57, QED 0.14
Compound (SMILES): Cc1nc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)cn1C
InChIKey: XAMFWKCBBGLQSI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)-GnRH from human GnRH receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 442.61, ALogP 4.89, HBA 5, HBD 1, PSA 52.98, QED 0.49
Compound (SMILES): CCc1nc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)cn1C
InChIKey: XGVPZCSOSMHYMV-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)-GnRH from human GnRH receptor
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 456.64, ALogP 5.15, HBA 5, HBD 1, PSA 52.98, QED 0.45
Compound (SMILES): CCCCc1nc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)cn1C
InChIKey: MRHGJGGFRGCDPE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)-GnRH from human GnRH receptor
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 484.69, ALogP 5.93, HBA 5, HBD 1, PSA 52.98, QED 0.35
Compound (SMILES): CCn1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)nc1C
InChIKey: UMOZMQNTVMNEMK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)-GnRH from human GnRH receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 456.64, ALogP 5.37, HBA 5, HBD 1, PSA 52.98, QED 0.44
Compound (SMILES): CNc1nc2sc(SC)nc2c2c1ncn2C
InChIKey: YFOQLWYTRVQHIZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 265.37, ALogP 2.34, HBA 7, HBD 1, PSA 55.63, QED 0.72
Compound (SMILES): CNc1nc2sc(S(C)(=O)=O)nc2c2c1ncn2C
InChIKey: CUFUQFXOHLGNNW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 297.37, ALogP 1.02, HBA 8, HBD 1, PSA 89.77, QED 0.76
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)c1ccc(Cl)cc1
InChIKey: WGIUKIIJJIOZCA-AWEZNQCLSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-labelled human PLD2 HEK293 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 447.37, ALogP 4.09, HBA 4, HBD 2, PSA 70.13, QED 0.62
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)[C@@H]1C[C@H]1c1ccccc1
InChIKey: JPNXEMBKUUKKCS-ORYQWCPZSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-labelled human PLD2 HEK293 cells
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 452.99, ALogP 3.93, HBA 4, HBD 2, PSA 70.13, QED 0.59
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)c1ccc(F)c(F)c1
InChIKey: GMZVJMYMLXBFRA-ZDUSSCGKSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-labelled human PLD2 HEK293 cells
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 448.9, ALogP 3.72, HBA 4, HBD 2, PSA 70.13, QED 0.62
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1)NC(=O)c1ccc(F)c(F)c1
InChIKey: HBVVABXIVRGPET-ZDUSSCGKSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-labelled human PLD2 HEK293 cells
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 493.35, ALogP 3.83, HBA 4, HBD 2, PSA 70.13, QED 0.57
Compound (SMILES): COc1ccc2ncn(-c3cc(O[C@H](C)c4ccccc4Cl)c(C(N)=O)s3)c2c1
InChIKey: YWNUJKWNTHEOIR-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of full length human PLK3 expressed in baculovirus-infected Trichoplusia ni cells by scintillation proximity assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 427.91, ALogP 4.99, HBA 6, HBD 1, PSA 79.37, QED 0.47
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1)NC(=O)c1ccc(Cl)cc1
InChIKey: BSGGZEUVJPHPOY-AWEZNQCLSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-labelled human PLD2 HEK293 cells
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 491.82, ALogP 4.2, HBA 4, HBD 2, PSA 70.13, QED 0.56
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1)NC(=O)[C@@H]1C[C@H]1c1ccccc1
InChIKey: JSVNNLRZCJAYTQ-ORYQWCPZSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-labelled human PLD2 HEK293 cells
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 497.44, ALogP 4.04, HBA 4, HBD 2, PSA 70.13, QED 0.54
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3ccc(F)cc32)CC1)NC(=O)c1ccc2ccccc2c1
InChIKey: MDMOJYODKZQMGP-KRWDZBQOSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-labelled human PLD2 HEK293 cells
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 446.53, ALogP 4.08, HBA 4, HBD 2, PSA 70.13, QED 0.49
Compound (SMILES): Cc1ncc(-c2ccc(C(=O)/N=c3\[nH]c4cc(N(C)C(=O)c5ccccc5)ccc4n3CC(C)(C)O)s2)o1
InChIKey: FLFKVWGYOJDSOD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK in presence of 1 mM ATP
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 529.62, ALogP 4.78, HBA 7, HBD 2, PSA 116.72, QED 0.33
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(CCCC(N)=O)CC2)c1
InChIKey: BFTYGDVTHSJQNS-DEOSSOPVSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 585.73, ALogP 1.04, HBA 7, HBD 6, PSA 214.56, QED 0.14
Compound (SMILES): CCCn1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)nc1C
InChIKey: GUXNAMPRELBVQO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-(D-Trp6)-GnRH from human GnRH receptor
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 470.67, ALogP 5.76, HBA 5, HBD 1, PSA 52.98, QED 0.39
Compound (SMILES): O=S(=O)(Nc1ccccc1Cl)c1ccc2c(c1)CCNCC2
InChIKey: NPOBMXJWSAZOSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor by cell-based system
Measurement: EC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 336.84, ALogP 2.83, HBA 3, HBD 2, PSA 58.2, QED 0.91
Compound (SMILES): O=S(=O)(NCc1ccccc1Cl)c1ccc2c(c1)CCNCC2
InChIKey: ZHAPIVDSOYQLEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 350.87, ALogP 2.51, HBA 3, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): O=S(=O)(NCC1CC1)c1ccc2c(c1)CCNCC2
InChIKey: HKAMAMYVFKXJGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor by cell-based system
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 280.39, ALogP 1.06, HBA 3, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)CCNCC2
InChIKey: YULQTSGYQANQLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 254.35, ALogP 0.63, HBA 3, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)CCNCC2
InChIKey: DIZZADVCOPMWQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor by cell-based system
Measurement: EC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 316.43, ALogP 2.2, HBA 3, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): O=S(=O)(c1ccc2c(c1)CCNCC2)N1CC(Oc2ccccc2Cl)C1
InChIKey: XEGCYPFNZWBXQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 392.91, ALogP 2.48, HBA 4, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): O=S(=O)(c1ccc2c(c1)CCNCC2)N1CC(Oc2cccc(Cl)c2)C1
InChIKey: JNHCCBWKEWPLHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 392.91, ALogP 2.48, HBA 4, HBD 1, PSA 58.64, QED 0.87