lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1[S+]([O-])c1ccc(C#N)cc1Cl
InChIKey: JGPMXWJFSYEMSX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.76, ALogP 3.69, HBA 2, HBD 0, PSA 46.85, QED 0.78
Compound (SMILES): COc1cc(Oc2ccccc2C)ccc1C#N
InChIKey: QZFFCZYDLZAYFR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in Sf9 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 239.27, ALogP 3.67, HBA 3, HBD 0, PSA 42.25, QED 0.82
Compound (SMILES): COc1cc(Oc2cccc(C)c2)ccc1C#N
InChIKey: NXORRFHUCGSBOI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in Sf9 cells
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 239.27, ALogP 3.67, HBA 3, HBD 0, PSA 42.25, QED 0.82
Compound (SMILES): COc1cccc([C@@H]2C[C@H](CN3CCCCC3)C(=O)N2C)c1
InChIKey: CSGURKIYEFTRHG-WBVHZDCISA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human recombinant alpha7 nAChR expressed in rat GH3 cells by calcium influx assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 302.42, ALogP 2.7, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): COc1cccc([C@@H]2C[C@H](CN3CCCC3)C(=O)N2C)c1
InChIKey: IULRNZWLOAZXHU-ZBFHGGJFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human recombinant alpha7 nAChR expressed in rat GH3 cells by calcium influx assay
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 288.39, ALogP 2.31, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1c1ccccc1Cl
InChIKey: GDZGOFAYHDZXOG-CJNGLKHVSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human recombinant alpha7 nAChR expressed in rat GH3 cells by calcium influx assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 306.84, ALogP 3.35, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CN1C(=O)[C@@H](CN2CCCCCC2)C[C@H]1c1ccccc1Cl
InChIKey: ABSDZJZECNNANS-PBHICJAKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human recombinant alpha7 nAChR expressed in rat GH3 cells by calcium influx assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 320.86, ALogP 3.74, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): COc1ccccc1[C@@H]1C[C@H](CN2CCCCC2)C(=O)N1C
InChIKey: YPESDYBKONJEGI-ZBFHGGJFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human recombinant alpha7 nAChR expressed in rat GH3 cells by calcium influx assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 302.42, ALogP 2.7, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): COc1ccc([C@@H]2C[C@H](CN3CCCCC3)C(=O)N2C)cc1
InChIKey: IMSIRAFLQWGKLO-WBVHZDCISA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human recombinant alpha7 nAChR expressed in rat GH3 cells by calcium influx assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 302.42, ALogP 2.7, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc3nonc3c2)CC1)CCC1c2ccccc2-c2ccccc21.Cl
InChIKey: FDWLCVMFPBEXMW-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Binding affinity to rat sst1 receptor
Measurement: Kd = 0.7413 nM (pChEMBL 9.130000114440918)
Descriptors: MW 481.6, ALogP 4.4, HBA 6, HBD 0, PSA 65.71, QED 0.39
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc3nccn3n2)CC1)CCC1c2ccccc2-c2ccccc21.Cl
InChIKey: SILBVVDUPIGITP-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Binding affinity to rat sst1 receptor
Measurement: Kd = 1.096 nM (pChEMBL 8.960000038146973)
Descriptors: MW 480.62, ALogP 3.9, HBA 6, HBD 0, PSA 56.98, QED 0.4
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc3c(c2)OCO3)CC1)CCC1c2ccccc2-c2ccccc21.Cl
InChIKey: BRYXRVBTEPSJPW-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Binding affinity to rat sst1 receptor
Measurement: Kd = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 483.61, ALogP 4.59, HBA 5, HBD 0, PSA 45.25, QED 0.49
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2cc1OC
InChIKey: CKRJSIFFXMHDSE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL in human MDA-MB-231 cells assessed as receptor phosphorylation after 1 to 3 hrs
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 519.5, ALogP 5.68, HBA 6, HBD 2, PSA 98.78, QED 0.29
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)NC(=O)Cc5ccccc5)cc4F)c3s2)c1
InChIKey: OKCKAUVUVCQSOI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-fused recombinant c-Met catalytic domain expressed in baculovirus-infected Trichoplusia ni Hi5 cells after 30 mins by DELFIA assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 501.54, ALogP 5.52, HBA 7, HBD 2, PSA 98.14, QED 0.32
Compound (SMILES): CC1CCC(NC(=O)NS(=O)(=O)c2ccc(CCNS(=O)(=O)c3ccccc3)cc2)CC1
InChIKey: BXKVRVBLONITHD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone-PPARgamma green from GST-tagged PPARgamma-LBD (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 479.62, ALogP 2.77, HBA 5, HBD 3, PSA 121.44, QED 0.54
Compound (SMILES): O=C(NC1CCCCC1)NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: LOICCZOEFBEJCZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone-PPARgamma green from GST-tagged PPARgamma-LBD (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 500.04, ALogP 3.18, HBA 5, HBD 3, PSA 121.44, QED 0.51
Compound (SMILES): O=C(NC1CCCCC1)NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: OXHCFLLVNKWEIN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone-PPARgamma green from GST-tagged PPARgamma-LBD (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 544.49, ALogP 3.29, HBA 5, HBD 3, PSA 121.44, QED 0.47
Compound (SMILES): O=S(=O)(NCCc1ccc(S(=O)(=O)NC(=S)Nc2ccc(Cl)cc2)cc1)c1ccccc1
InChIKey: PKNLLTRFMFCRHG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone-PPARgamma green from GST-tagged PPARgamma-LBD (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 510.06, ALogP 3.54, HBA 5, HBD 3, PSA 104.37, QED 0.4
Compound (SMILES): Oc1c(-c2nnc(CCc3ccccc3)[nH]2)ncc2cccnc12
InChIKey: PSRDISVBQDUASD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 317.35, ALogP 2.91, HBA 5, HBD 2, PSA 87.58, QED 0.6
Compound (SMILES): Oc1c(-c2nnc(Cc3ccncc3)[nH]2)ncc2cccnc12
InChIKey: SBLKBWRWKCJBLV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 304.31, ALogP 2.11, HBA 6, HBD 2, PSA 100.47, QED 0.6
Compound (SMILES): Oc1c(-c2nnc(Cc3cccnc3)[nH]2)ncc2cccnc12
InChIKey: JHHVTQYJSISCSQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 304.31, ALogP 2.11, HBA 6, HBD 2, PSA 100.47, QED 0.6
Compound (SMILES): Oc1c(-c2nnc(Cc3ccccc3)o2)ncc2cccnc12
InChIKey: XSRJUIGPNSIGAA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 304.31, ALogP 2.98, HBA 6, HBD 1, PSA 84.93, QED 0.63
Compound (SMILES): Oc1c(-c2nnc(Cc3ccc(F)cc3)o2)ncc2cccnc12
InChIKey: NXPPKVFFOKFDCD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 322.3, ALogP 3.12, HBA 6, HBD 1, PSA 84.93, QED 0.62
Compound (SMILES): Cn1nc(-c2ncc3cccnc3c2O)nc1Cc1ccc(F)cc1
InChIKey: NQSSBVHVWLNQLM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 335.34, ALogP 2.86, HBA 6, HBD 1, PSA 76.72, QED 0.62
Compound (SMILES): C[C@@H]1CN(CC2(c3ccncc3)CCC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIKey: NVTQBBKJBXTANC-ZZWBGTBQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in absence of NADPH
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 497.58, ALogP 3.67, HBA 5, HBD 1, PSA 73.74, QED 0.66
Compound (SMILES): C[C@@H]1CN(CC2(c3cccnc3)CCC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIKey: ZDTHFYADKAQRCA-ZZWBGTBQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in absence of NADPH
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 497.58, ALogP 3.67, HBA 5, HBD 1, PSA 73.74, QED 0.66
Compound (SMILES): C[C@@H]1CN(CC2(c3ccncc3)CCCC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIKey: PTSDYTXQGBOHHD-HWYAHNCWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in absence of NADPH
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 511.61, ALogP 4.06, HBA 5, HBD 1, PSA 73.74, QED 0.63
Compound (SMILES): C[C@@H]1CN(CC2(c3cccnc3)CCCC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIKey: NGLZRCICTABMBT-HWYAHNCWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in absence of NADPH
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 511.61, ALogP 4.06, HBA 5, HBD 1, PSA 73.74, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCCCC1)NO
InChIKey: XZWCFUZJOAZGAI-SDNWHVSQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 418.54, ALogP 3.83, HBA 5, HBD 2, PSA 70.39, QED 0.33
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCCN1CCCC1)NO
InChIKey: LVLUMZOFEFJVAS-SDNWHVSQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 by fluorimetric assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 418.54, ALogP 3.83, HBA 5, HBD 2, PSA 70.39, QED 0.31
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCCn1ccnc1)NO
InChIKey: KLDUYMMXGOVQBM-FMIVXFBMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 by fluorimetric assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 415.5, ALogP 3.63, HBA 6, HBD 2, PSA 84.97, QED 0.25
Compound (SMILES): CN(C)CCCn1c(CCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: RSGFYZCTBZEMGX-SDNWHVSQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 392.5, ALogP 3.29, HBA 5, HBD 2, PSA 70.39, QED 0.33
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NCc4ccccc4)nc32)c1
InChIKey: NPLCYSYGICENHP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 473.48, ALogP 4.53, HBA 7, HBD 1, PSA 73.97, QED 0.38
Compound (SMILES): COCCNc1ncc2c(n1)n(-c1cccc(OC)c1)c(=O)n2Cc1c(F)cccc1F
InChIKey: JVPIASFXOWDRKZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 441.44, ALogP 2.98, HBA 8, HBD 1, PSA 83.2, QED 0.42
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NC4CCCC4)nc32)c1
InChIKey: HKQRSTRNUGFONN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 451.48, ALogP 4.27, HBA 7, HBD 1, PSA 73.97, QED 0.47
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NCC4CC4)nc32)c1
InChIKey: FUIDWXLLDCWFBC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 437.45, ALogP 3.74, HBA 7, HBD 1, PSA 73.97, QED 0.48
Compound (SMILES): O=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1
InChIKey: HRCPSKADZFSMPG-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor transfected in mouse BAF3 cells assessed as stimulation of beta lactamase activity incubated in dark up to 1 hr
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 528.92, ALogP 5.57, HBA 6, HBD 2, PSA 95.42, QED 0.42
Compound (SMILES): Cn1cnnc1Sc1ccc(N)c(C(=O)Nc2nc(C(F)(F)F)cs2)c1
InChIKey: OQWQGLOSTISDII-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 400.41, ALogP 3.28, HBA 8, HBD 2, PSA 98.72, QED 0.65
Compound (SMILES): Cc1csc(NC(=O)c2cccc(Sc3nncn3C)c2)n1
InChIKey: COKVVWDZEYYJFF-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 331.43, ALogP 2.98, HBA 7, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): Cc1csc(NC(=O)c2cc(Sc3nncn3C)ccc2[N+](=O)[O-])n1
InChIKey: ZXVRJZQXERNDBR-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.42, ALogP 2.89, HBA 9, HBD 1, PSA 115.84, QED 0.54
Compound (SMILES): CNc1ccc(Sc2nncn2C)cc1C(=O)Nc1nc(C)cs1
InChIKey: XRJAKERBMMBUGR-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 360.47, ALogP 3.03, HBA 8, HBD 2, PSA 84.73, QED 0.73
Compound (SMILES): FC(F)(F)c1cccc(-n2cc(-c3ccccc3NCc3ccccn3)nn2)c1
InChIKey: BEUPCECJIAKRRL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay in presence of 2 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.39, ALogP 4.96, HBA 5, HBD 1, PSA 55.63, QED 0.52
Compound (SMILES): FC(F)(F)Oc1cccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)c1
InChIKey: UWCYSNQQPDDOGM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay in presence of 2 uM ATP
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 411.39, ALogP 4.84, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): Clc1ccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)cc1
InChIKey: QVDYKPQMBANABV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay in presence of 2 uM ATP
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 361.84, ALogP 4.59, HBA 5, HBD 1, PSA 55.63, QED 0.56
Compound (SMILES): FC(F)(F)c1ccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)cc1
InChIKey: BFWAKWKCDITIEE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay in presence of 2 uM ATP
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 395.39, ALogP 4.96, HBA 5, HBD 1, PSA 55.63, QED 0.52
Compound (SMILES): FC(F)(F)Oc1ccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)cc1
InChIKey: PCKSKDMMARZABC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay in presence of 2 uM ATP
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 411.39, ALogP 4.84, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(-c4ccncc4)c(-c4ccc(F)cc4)[nH]c3c2)CC1
InChIKey: KXLRVOCBJCYVDU-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella parasite-specific cGMP-dependent protein kinase
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 414.48, ALogP 4.42, HBA 3, HBD 1, PSA 52.23, QED 0.54
Compound (SMILES): CN1CCN(Cc2ccc3c(-c4ccncc4)c(-c4ccc(F)cc4)[nH]c3c2)CC1
InChIKey: ZSDRWLQDGWEYAF-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella parasite-specific cGMP-dependent protein kinase
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 400.5, ALogP 4.78, HBA 3, HBD 1, PSA 35.16, QED 0.54
Compound (SMILES): CN1CCC(c2ccc3c(-c4ccnc(N)n4)c(-c4ccc(F)cc4)[nH]c3c2)CC1
InChIKey: CKQLSZGDNOQAGM-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella parasite-specific cGMP-dependent protein kinase
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 401.49, ALogP 4.82, HBA 4, HBD 2, PSA 70.83, QED 0.52
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3ccccc3)C(F)(F)F)c(=O)c2=O)c1O
InChIKey: IPLGVPPLWIAZSG-IBGZPJMESA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to CXCR2
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 433.39, ALogP 3.15, HBA 6, HBD 3, PSA 98.74, QED 0.41
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3ccc4c(c3)OCO4)C(F)(F)F)c(=O)c2=O)c1O
InChIKey: YVZGSKYWJOEQBN-FQEVSTJZSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to CXCR2
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 477.4, ALogP 2.88, HBA 8, HBD 3, PSA 117.2, QED 0.37
Compound (SMILES): C[C@H](Nc1nsnc1Nc1cccc(C(=O)N(C)C)c1O)C(C)(C)C
InChIKey: YADKUHZCQOQZFM-JTQLQIEISA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of IL8 from CXCR1 receptor
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 363.49, ALogP 3.54, HBA 7, HBD 3, PSA 90.38, QED 0.7
Compound (SMILES): CC[C@@H](Nc1nsnc1Nc1cccc(C(=O)N(C)C)c1O)c1ccccc1
InChIKey: BIKNKROBNQQGKU-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of IL8 from CXCR1 receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 397.5, ALogP 4.25, HBA 7, HBD 3, PSA 90.38, QED 0.52
Compound (SMILES): COc1cc(Oc2ccc(C)cc2)ccc1C#N
InChIKey: UIOZKPIEPDRGOC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in Sf9 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 239.27, ALogP 3.67, HBA 3, HBD 0, PSA 42.25, QED 0.82
Compound (SMILES): COc1cc(C#N)ccc1Oc1ccccc1C
InChIKey: VDMHQBDHJWOOTF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in human MDA-MB453 cells by luciferase reporter gene assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 239.27, ALogP 3.67, HBA 3, HBD 0, PSA 42.25, QED 0.82
Compound (SMILES): COc1cc(C#N)ccc1Oc1cccc(C)c1
InChIKey: XMFGJPOABFQKTB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in Sf9 cells
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 239.27, ALogP 3.67, HBA 3, HBD 0, PSA 42.25, QED 0.82
Compound (SMILES): COc1cc(C#N)ccc1Oc1ccc(C)cc1
InChIKey: YKRUICLEGSVULK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in Sf9 cells
Measurement: IC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 239.27, ALogP 3.67, HBA 3, HBD 0, PSA 42.25, QED 0.82
Compound (SMILES): Cc1ccccc1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: PEOSULIFVYUPML-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in Sf9 cells
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 277.24, ALogP 4.68, HBA 2, HBD 0, PSA 33.02, QED 0.8
Compound (SMILES): Cc1cccc(Oc2ccc(C#N)c(C(F)(F)F)c2)c1
InChIKey: RKGPWAIQCDEIFV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in Sf9 cells
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 277.25, ALogP 4.68, HBA 2, HBD 0, PSA 33.02, QED 0.8
Compound (SMILES): Cc1ccc(Oc2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIKey: NLEVNQCHSZMRKR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in insect Sf9 cell system
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 277.24, ALogP 4.68, HBA 2, HBD 0, PSA 33.02, QED 0.8
Compound (SMILES): CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1c1cccc(Cl)c1
InChIKey: WJWJODZAELERSM-ZBFHGGJFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human recombinant alpha7 nAChR expressed in rat GH3 cells by calcium influx assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 306.84, ALogP 3.35, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1c1ccc(Cl)cc1
InChIKey: RMFWZNZXGCGUAC-ZBFHGGJFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human recombinant alpha7 nAChR expressed in rat GH3 cells by calcium influx assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 306.84, ALogP 3.35, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1c1ccc(Br)cc1
InChIKey: YRXUATCBFOOCNO-ZBFHGGJFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human recombinant alpha7 nAChR expressed in rat GH3 cells by calcium influx assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 351.29, ALogP 3.45, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): Cc1ccc([C@@H]2C[C@H](CN3CCCCC3)C(=O)N2C)cc1
InChIKey: UWQFDJGKAXTYLN-SJORKVTESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human recombinant alpha7 nAChR expressed in rat GH3 cells by calcium influx assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 286.42, ALogP 3, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1c1ccc(C2CCCCC2)cc1
InChIKey: SZBHOSYEPSBGFK-YADHBBJMSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human recombinant alpha7 nAChR expressed in rat GH3 cells by calcium influx assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 354.54, ALogP 4.74, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1c1ccc(C2CCCC2)cc1
InChIKey: AONWVFVOUGKEOC-RTWAWAEBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human recombinant alpha7 nAChR expressed in rat GH3 cells by calcium influx assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 340.51, ALogP 4.35, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc(F)c(F)c2)CC1)CCC1c2ccccc2Oc2ccccc21
InChIKey: FBLFUQVNJABTNK-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Binding affinity to rat sst1 receptor
Measurement: Kd = 0.7762 nM (pChEMBL 9.109999656677246)
Descriptors: MW 491.58, ALogP 5.26, HBA 4, HBD 0, PSA 36.02, QED 0.45
Compound (SMILES): CN(CCC(=O)N1CCN(c2ccc3nonc3c2)CC1)CCC1c2ccccc2Oc2ccccc21
InChIKey: YAIYSBKFCCWZJB-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Binding affinity to rat sst1 receptor
Measurement: Kd = 0.3236 nM (pChEMBL 9.489999771118164)
Descriptors: MW 497.6, ALogP 4.52, HBA 7, HBD 0, PSA 74.94, QED 0.37
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5)cc4F)c3s2)c1
InChIKey: QVLIPUSWOSVZPQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST-fused VEGFR2 expressed in baculovirus infected Sf9 cells by DELFIA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 501.54, ALogP 5.6, HBA 7, HBD 2, PSA 98.14, QED 0.28
Compound (SMILES): CN(C(=O)CC(=O)Nc1ccc(Oc2ccnc3cc(-c4cn(C)cn4)sc23)c(F)c1)c1ccccc1
InChIKey: MMRWFYJZBLPXLP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-fused recombinant c-Met catalytic domain expressed in baculovirus-infected Trichoplusia ni Hi5 cells after 30 mins by DELFIA assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 515.57, ALogP 5.62, HBA 7, HBD 1, PSA 89.35, QED 0.28
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccccc6)CC5)cc4F)c3s2)c1
InChIKey: IVVJTHXSXYVDOH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-fused recombinant c-Met catalytic domain expressed in baculovirus-infected Trichoplusia ni Hi5 cells after 30 mins by DELFIA assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 527.58, ALogP 5.99, HBA 7, HBD 2, PSA 98.14, QED 0.25
Compound (SMILES): Cc1ccc(NC(=S)NS(=O)(=O)c2ccc(CCNS(=O)(=O)c3ccccc3)cc2)cc1
InChIKey: RECSIECUYZJYLZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone-PPARgamma green from GST-tagged PPARgamma-LBD (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 489.64, ALogP 3.19, HBA 5, HBD 3, PSA 104.37, QED 0.42
Compound (SMILES): O=S(=O)(NCCc1ccc(S(=O)(=O)NC(=S)Nc2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1
InChIKey: KMUXJCLWYBAQEW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone-PPARgamma green from GST-tagged PPARgamma-LBD (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 544.51, ALogP 4.19, HBA 5, HBD 3, PSA 104.37, QED 0.37
Compound (SMILES): COc1ccc(NC(=S)NS(=O)(=O)c2ccc(CCNS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1
InChIKey: CWFQRTUSNMTBNB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone-PPARgamma green from GST-tagged PPARgamma-LBD (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 540.09, ALogP 3.54, HBA 6, HBD 3, PSA 113.6, QED 0.36
Compound (SMILES): C[C@@H]1CN(CC2(C(N)=O)CC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIKey: YJFULAYRAKPBCY-FWJOYPJLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.5, ALogP 1.42, HBA 5, HBD 2, PSA 103.94, QED 0.68
Compound (SMILES): C[C@@H]1CN(CC2(C(N)=O)CCC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIKey: HLKTZTOQJFCERL-IKJXHCRLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp technique
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 463.52, ALogP 1.81, HBA 5, HBD 2, PSA 103.94, QED 0.67
Compound (SMILES): C[C@@H]1CN(CC2(c3ccc(C(N)=O)cc3)CC2)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIKey: PJIHPWDQNLPHQA-LIXIDFRTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp technique
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 525.59, ALogP 2.98, HBA 5, HBD 2, PSA 103.94, QED 0.58
Compound (SMILES): C[C@@H]1CN(CC2(C(N)=O)CC2)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1
InChIKey: YJFULAYRAKPBCY-DYVFJYSZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.5, ALogP 1.42, HBA 5, HBD 2, PSA 103.94, QED 0.68
Compound (SMILES): CN(C)CC(C)(C)Cn1c(CCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: FOLVOXAEHBGIDM-NTCAYCPXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Competitive inhibition of HDAC1 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 420.56, ALogP 3.93, HBA 5, HBD 2, PSA 70.39, QED 0.31
Compound (SMILES): CC(C)Cc1nc2cc(CCC(=O)NO)ccc2n1CCCO
InChIKey: SGAZDZWXGBEXMI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 by fluorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.41, ALogP 2.06, HBA 5, HBD 3, PSA 87.38, QED 0.51
Compound (SMILES): O=C(NO)c1ccc2c(c1)nc(CCc1ccccc1)n2CCCO
InChIKey: GVDINOVHHJJJDD-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 339.4, ALogP 2.32, HBA 5, HBD 3, PSA 87.38, QED 0.46
Compound (SMILES): COc1cc(Cn2c(CCc3ccccc3)nc3cc(CCC(=O)NO)ccc32)cc(OC)c1OC
InChIKey: PUOYVRKIQWZKMS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 by fluorimetric assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 489.57, ALogP 4.33, HBA 7, HBD 2, PSA 94.84, QED 0.24
Compound (SMILES): Cn1c(CCc2ccccc2)nc2cc(C3CC3C(=O)NO)ccc21
InChIKey: CJEAJAOQWHRYLM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 by fluorimetric assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 335.41, ALogP 2.97, HBA 4, HBD 2, PSA 67.15, QED 0.56
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NCc4ccccn4)nc32)c1
InChIKey: VEKSDEIRAJKHPH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 474.47, ALogP 3.92, HBA 8, HBD 1, PSA 86.86, QED 0.38
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NCc4ccncc4)nc32)c1
InChIKey: CPCBVGFLWLFBQV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 474.47, ALogP 3.92, HBA 8, HBD 1, PSA 86.86, QED 0.38
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NCc4cccnc4)nc32)c1
InChIKey: PWTFTDKHCOVKRN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 474.47, ALogP 3.92, HBA 8, HBD 1, PSA 86.86, QED 0.38
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NCCc4ccccn4)nc32)c1
InChIKey: UPPCVKRCEALPST-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 488.5, ALogP 3.97, HBA 8, HBD 1, PSA 86.86, QED 0.36
Compound (SMILES): O=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1ccc(N2CCC(C(=O)O)C2)nc1
InChIKey: QHDHUEIPKWBLKG-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor transfected in mouse BAF3 cells assessed as stimulation of beta lactamase activity incubated in dark up to 1 hr
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 480.44, ALogP 4.53, HBA 6, HBD 2, PSA 95.42, QED 0.52
Compound (SMILES): NC(=O)C1CCN(c2ncc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)cc2Cl)CC1
InChIKey: RDTWLEBCFLFHPB-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor transfected in mouse BAF3 cells assessed as stimulation of beta lactamase activity incubated in dark up to 1 hr
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 527.93, ALogP 4.97, HBA 6, HBD 2, PSA 101.21, QED 0.46
Compound (SMILES): NS(=O)(=O)C1CCN(c2ncc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)cc2Cl)CC1
InChIKey: BVPMSDQLPDBRKK-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor transfected in mouse BAF3 cells assessed as stimulation of beta lactamase activity incubated in dark up to 1 hr
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 563.99, ALogP 4.53, HBA 7, HBD 2, PSA 118.28, QED 0.44
Compound (SMILES): C[C@H]1CN(c2ncc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)cc2Cl)CC1C(=O)O
InChIKey: NEJSXHIFKDWEBQ-NKUHCKNESA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity at human thrombopoietin receptor transfected in mouse BAF3 cells assessed as stimulation of beta lactamase activity incubated in dark up to 1 hr
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 528.92, ALogP 5.43, HBA 6, HBD 2, PSA 95.42, QED 0.43
Compound (SMILES): Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2c(Oc3ccc(F)c(Cl)c3)cccc21
InChIKey: OXHRJHPEGGXCMA-BJMVGYQFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor at 20 uM in presence of normal buffer
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 520.92, ALogP 5.56, HBA 5, HBD 1, PSA 77.4, QED 0.34
Compound (SMILES): CC(C)c1cccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)c1
InChIKey: WQAXFHPJVWAUCA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Binding affinity to VEGFR2 at IC50 in presence of ATP
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 369.47, ALogP 5.06, HBA 5, HBD 1, PSA 55.63, QED 0.52
Compound (SMILES): CC(C)(C)c1cccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)c1
InChIKey: ZGKBRJUJTFHOCG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay in presence of 2 uM ATP
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 383.5, ALogP 5.24, HBA 5, HBD 1, PSA 55.63, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)cc1
InChIKey: AJEMKTGHPQLPSM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay in presence of 2 uM ATP
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 383.5, ALogP 5.24, HBA 5, HBD 1, PSA 55.63, QED 0.51
Compound (SMILES): c1ccc(-c2cn(-c3ccc4ccccc4n3)nn2)c(NCc2ccncc2)c1
InChIKey: HOSSHWBHVBXAGD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay in presence of 2 uM ATP
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 378.44, ALogP 4.49, HBA 6, HBD 1, PSA 68.52, QED 0.49
Compound (SMILES): c1ccc(-c2cn(-c3ccc4[nH]ncc4c3)nn2)c(NCc2ccncc2)c1
InChIKey: GREWWCXABQVHPU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay in presence of 2 uM ATP
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 367.42, ALogP 3.82, HBA 6, HBD 2, PSA 84.31, QED 0.49
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)CCC(C)C
InChIKey: XTRMRNMVFXWTCC-MLNNCEHLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 487.75, ALogP 3.49, HBA 5, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CCC(C)C
InChIKey: DKWURVMIQCMWSA-FYQPLNBISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 427.63, ALogP 2.76, HBA 4, HBD 4, PSA 107.53, QED 0.3
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)CCC(C)C
InChIKey: NKFWCEAWYLPBHG-ANULTFPQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 441.66, ALogP 3.1, HBA 4, HBD 3, PSA 98.74, QED 0.34
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCC(=O)N[C@@H](C)C(=O)N1
InChIKey: PVWMLHKWYLFFBM-SLHNCBLASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 425.61, ALogP 2.66, HBA 4, HBD 4, PSA 107.53, QED 0.47
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2nsnc2NC(c2ccccc2)C(F)(F)F)c1O
InChIKey: NCGKJISZBYAIJV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of IL8 from CXCR1 receptor
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 437.45, ALogP 4.4, HBA 7, HBD 3, PSA 90.38, QED 0.5
Compound (SMILES): CC[C@@H](Nc1nsnc1Nc1cccc(C(=O)N(C)C)c1O)c1cc(F)cc(F)c1
InChIKey: VYNNVKYGDFKCFE-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of IL8 from CXCR1 receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 433.48, ALogP 4.53, HBA 7, HBD 3, PSA 90.38, QED 0.47
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2nsnc2N[C@@H](c2ccccc2)C2CC2)c1O
InChIKey: QGTKNXJREAWIOW-KRWDZBQOSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of IL8 from CXCR1 receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 409.52, ALogP 4.25, HBA 7, HBD 3, PSA 90.38, QED 0.51
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2nsnc2N[C@@H](c2ccc3c(c2)CCC3)C(C)(C)C)c1O
InChIKey: UOGQHRWLNXEODP-NRFANRHFSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of IL8 from CXCR1 receptor
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 465.62, ALogP 5.38, HBA 7, HBD 3, PSA 90.38, QED 0.42
Compound (SMILES): Cc1ccccc1Sc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: RAJQECAXWDTUGF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in human MDA-MB453 cells by luciferase reporter gene assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 293.31, ALogP 5.04, HBA 2, HBD 0, PSA 23.79, QED 0.77
Compound (SMILES): N#Cc1ccc(Sc2ccccc2F)cc1C(F)(F)F
InChIKey: OZEYWYWKQCOUOK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in human MDA-MB453 cells by luciferase reporter gene assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 297.28, ALogP 4.87, HBA 2, HBD 0, PSA 23.79, QED 0.74
Compound (SMILES): COc1ccccc1Sc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: RGGNHHMQNPIMGX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in human MDA-MB453 cells by luciferase reporter gene assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 309.31, ALogP 4.74, HBA 3, HBD 0, PSA 33.02, QED 0.82
Compound (SMILES): Cc1cccc(C)c1Sc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: DUJQNJKFOFJLPQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in Sf9 cells
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 307.34, ALogP 5.35, HBA 2, HBD 0, PSA 23.79, QED 0.75
Compound (SMILES): Cc1cc(C)c(Sc2ccc(C#N)c(C(F)(F)F)c2)c(C)c1
InChIKey: ZDVOQQIVWWNKSG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in Sf9 cells
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 321.37, ALogP 5.65, HBA 2, HBD 0, PSA 23.79, QED 0.71
Compound (SMILES): COc1cc(Sc2ccccc2OC)ccc1C#N
InChIKey: WQGGJJSMEMAVIF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human cloned androgen receptor expressed in Sf9 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 271.34, ALogP 3.73, HBA 4, HBD 0, PSA 42.25, QED 0.85
Compound (SMILES): COc1cc(Sc2c(C)cccc2C)ccc1C#N
InChIKey: AAYYOXKEPZBTIZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in human MDA-MB453 cells by luciferase reporter gene assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 269.37, ALogP 4.33, HBA 3, HBD 0, PSA 33.02, QED 0.83
Compound (SMILES): CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1c1ccc(-c2ccccc2)cc1
InChIKey: ZJKAIWIQCVGYKH-YADHBBJMSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human recombinant alpha7 nAChR expressed in rat GH3 cells by calcium influx assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 348.49, ALogP 4.36, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1c1ccc(-c2ccccc2F)cc1
InChIKey: GYFKLQQEFVYNDD-KNQAVFIVSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human recombinant alpha7 nAChR expressed in rat GH3 cells by calcium influx assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 366.48, ALogP 4.5, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1c1ccc(-c2ccccc2Cl)cc1
InChIKey: XBAVWVJRTJQHFI-KNQAVFIVSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human recombinant alpha7 nAChR expressed in rat GH3 cells by calcium influx assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 382.94, ALogP 5.01, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1c1cnc(-c2ccccc2Cl)s1
InChIKey: BYRXTRIVTYAFPL-PBHICJAKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human recombinant alpha7 nAChR expressed in rat GH3 cells by calcium influx assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 389.95, ALogP 4.47, HBA 4, HBD 0, PSA 36.44, QED 0.77
Compound (SMILES): CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1c1ccc(-c2ccccc2Cl)s1
InChIKey: DRFXZEZXYSHHAQ-QAPCUYQASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human recombinant alpha7 nAChR expressed in rat GH3 cells by calcium influx assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 388.96, ALogP 5.07, HBA 3, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): CN(C(=O)C1(C(=O)Nc2ccc(Oc3ccnc4cc(-c5cn(C)cn5)sc34)c(F)c2)CC1)c1ccccc1
InChIKey: CDNLCCFEKDHCTK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-fused recombinant c-Met catalytic domain expressed in baculovirus-infected Trichoplusia ni Hi5 cells after 30 mins by DELFIA assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 541.61, ALogP 6.01, HBA 7, HBD 1, PSA 89.35, QED 0.26