lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1OCCNC[C@H](O)c1ccc(O)c(O)c1
InChIKey: AFWAVLNIGSUCHI-HNNXBMFYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta1-adrenergic receptor (unknown origin) expressed in HEK293T cells harboring GFP/Rluc2-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment incubated for 5 mins in presence of GRK2 and coelenterazine 400a by BRET assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 319.36, ALogP 1.81, HBA 6, HBD 4, PSA 91.18, QED 0.44
Compound (SMILES): COc1ccccc1OCCNC[C@@H](O)c1ccc(O)c(O)c1
InChIKey: AFWAVLNIGSUCHI-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in CHO cells
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 319.36, ALogP 1.81, HBA 6, HBD 4, PSA 91.18, QED 0.44
Compound (SMILES): COc1ccccc1OCCNCCc1ccc(O)c(O)c1
InChIKey: RNAXJKKVCJEZIO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in CHO cells
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 303.36, ALogP 2.32, HBA 5, HBD 3, PSA 70.95, QED 0.52
Compound (SMILES): COc1ccccc1OCCNC[C@H](O)COc1cccc2[nH]c3ccccc3c12
InChIKey: OGHNVEJMJSYVRP-KRWDZBQOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2S receptor expressed in CHO cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 406.48, ALogP 3.74, HBA 5, HBD 3, PSA 75.74, QED 0.35
Compound (SMILES): COc1ccccc1OCCNC[C@@H](O)COc1cccc2[nH]c3ccccc3c12
InChIKey: OGHNVEJMJSYVRP-QGZVFWFLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [125I]-orexin A from human OX1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 406.48, ALogP 3.74, HBA 5, HBD 3, PSA 75.74, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5ccccc5oc4=O)cs3)c(-c3ccc(F)cc3)n2)cc1
InChIKey: BNGQCSKRVCUEIT-AQLQTECXSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 586.63, ALogP 5, HBA 10, HBD 2, PSA 145.47, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5cc(Cl)ccc5oc4=O)cs3)c(-c3ccc(F)cc3)n2)cc1
InChIKey: DZBVDRPPHDRLKJ-VKVKMMGJSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 621.08, ALogP 5.66, HBA 10, HBD 2, PSA 145.47, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5cc(Br)ccc5oc4=O)cs3)c(-c3ccc(F)cc3)n2)cc1
InChIKey: FVOXTVYJOXVETI-VKVKMMGJSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 5.54 nM (pChEMBL 8.260000228881836)
Descriptors: MW 665.53, ALogP 5.76, HBA 10, HBD 2, PSA 145.47, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5ccccc5oc4=O)cs3)c(-c3ccc(Cl)cc3)n2)cc1
InChIKey: ZVZLLNBVDWFKII-AQLQTECXSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 603.09, ALogP 5.52, HBA 10, HBD 2, PSA 145.47, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5cc(Cl)ccc5oc4=O)cs3)c(-c3ccc(Cl)cc3)n2)cc1
InChIKey: SHVVVMSMELBKDU-VKVKMMGJSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 3.16 nM (pChEMBL 8.5)
Descriptors: MW 637.53, ALogP 6.17, HBA 10, HBD 2, PSA 145.47, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5cc(Br)ccc5oc4=O)cs3)c(-c3ccc(Cl)cc3)n2)cc1
InChIKey: BPPBVRCZMIACBJ-VKVKMMGJSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 3.42 nM (pChEMBL 8.470000267028809)
Descriptors: MW 681.98, ALogP 6.28, HBA 10, HBD 2, PSA 145.47, QED 0.11
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1
InChIKey: XSNHMAOMNGCPPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 15.11 nM (pChEMBL 7.820000171661377)
Descriptors: MW 399.45, ALogP 3.31, HBA 7, HBD 2, PSA 115.29, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(-c3cc4cc(Cl)ccc4oc3=O)cs2)cc1
InChIKey: DPSXTIYXJVKNSJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 3.94 nM (pChEMBL 8.399999618530273)
Descriptors: MW 433.9, ALogP 3.96, HBA 7, HBD 2, PSA 115.29, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)cc1
InChIKey: YVFKTUBHVQZJOT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 478.35, ALogP 4.07, HBA 7, HBD 2, PSA 115.29, QED 0.43
Compound (SMILES): C/C(=N\Nc1ccc(S(N)(=O)=O)cc1)c1cc2ccccc2oc1=O
InChIKey: OWEHSUAYDKGZPO-YBFXNURJSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 357.39, ALogP 2.28, HBA 6, HBD 2, PSA 114.76, QED 0.42
Compound (SMILES): C/C(=N\Nc1ccc(S(N)(=O)=O)cc1)c1cc2cc(Cl)ccc2oc1=O
InChIKey: VPUBWSXBPWKGOS-KEBDBYFISA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 391.84, ALogP 2.93, HBA 6, HBD 2, PSA 114.76, QED 0.4
Compound (SMILES): C/C(=N\Nc1ccc(S(N)(=O)=O)cc1)c1cc2cc(Br)ccc2oc1=O
InChIKey: VBUCMEPVXZQACZ-KEBDBYFISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 21.95 nM (pChEMBL 7.659999847412109)
Descriptors: MW 436.29, ALogP 3.04, HBA 6, HBD 2, PSA 114.76, QED 0.37
Compound (SMILES): C[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: YPMWYFVHFHAVSY-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate in presence of ATP measured after 45 mins by HTRF assay relative to control
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 417.86, ALogP 3.88, HBA 7, HBD 2, PSA 101.38, QED 0.46
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: UUBRXVROYUUZMP-LBPRGKRZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human full length PI3K p110delta/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 417.86, ALogP 3.46, HBA 8, HBD 2, PSA 122.51, QED 0.52
Compound (SMILES): COc1cnc(C(=O)Nc2cc(F)c(F)c([C@]3(C)C[C@@H](c4c(C)noc4C)SC(N)=N3)c2)cn1
InChIKey: IFMZPRCGPCQBAP-AOMKIAJQSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) expressed in baculovirus infected insect cells using CEC as susbtrate incubated for 45 mins by plate reader analysis in presence of NADP+
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 488.52, ALogP 4.03, HBA 9, HBD 2, PSA 128.52, QED 0.55
Compound (SMILES): NCC(N)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIKey: JWNQCURWOLEWRL-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human ERAP2 preincubated for 30 to 60 mins followed by addition of Arg-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: Ki = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 286.27, ALogP 0.44, HBA 4, HBD 4, PSA 126.64, QED 0.54
Compound (SMILES): CCCNCC(N)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIKey: OPXCWKOZEIXPRF-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human ERAP2 preincubated for 30 to 60 mins followed by addition of Arg-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: Ki = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 328.35, ALogP 1.48, HBA 4, HBD 4, PSA 112.65, QED 0.38
Compound (SMILES): CC(C)CNCC(N)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIKey: WQCVTAYXCVGUSK-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human ERAP2 preincubated for 30 to 60 mins followed by addition of Arg-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: Ki = 55300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 342.38, ALogP 1.73, HBA 4, HBD 4, PSA 112.65, QED 0.48
Compound (SMILES): NC(CNC1CCCCC1)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIKey: DDFITBNCTUGZCA-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human ERAP2 preincubated for 30 to 60 mins followed by addition of Arg-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: Ki = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.41, ALogP 2.41, HBA 4, HBD 4, PSA 112.65, QED 0.5
Compound (SMILES): NC(CNC1CCCCCC1)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIKey: CCYMPAKREBKHRA-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human ERAP2 preincubated for 30 to 60 mins followed by addition of Arg-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: Ki = 9510 nM (pChEMBL 5.019999980926514)
Descriptors: MW 382.44, ALogP 2.8, HBA 4, HBD 4, PSA 112.65, QED 0.39
Compound (SMILES): COc1ccc(CCNCC(N)P(=O)(O)CC(Cc2ccccc2)C(=O)O)cc1
InChIKey: XGTZMRSSJSALMZ-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human ERAP2 preincubated for 30 to 60 mins followed by addition of Arg-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 420.45, ALogP 2.33, HBA 5, HBD 4, PSA 121.88, QED 0.31
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#Cc1ccccc1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: GUENWZOBCBBZGU-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay: PI3K isoforms were assayed under initial rate conditions in the presence of 25 mM Hepes (pH 7.4), and 2xKm ATP (100-300 uM), 10 uM PIP2, 5% glycerol, 5 mM MgCl2, 50 mM NaCl, 0.05% (v/v) Chaps, 1 mM dithiothreitol, 1% (v/v) DMSO at the following concentrations for each isoform: PI3K alpha, beta, delta, and gamma at 50 picomolar (pM) and PI3Kgamma at 2 nanomolar (nM). After an assay reaction time of 30 minutes at 25° C., reactions were terminated with a final concentration of 10 mM EDTA, 10 nM labeled-PIP3, and 35 nM Europium labeled GRP-1 detector protein before reading TR-FRET on an Envision plate reader (Ex: 340 nm; Em: 615/665 nm; 100 us delay and 500 us read window).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 492.97, ALogP 4.98, HBA 7, HBD 2, PSA 98.72, QED 0.34
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#Cc1cccnc1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: IYXBJXAFHFBNJU-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay: PI3K isoforms were assayed under initial rate conditions in the presence of 25 mM Hepes (pH 7.4), and 2xKm ATP (100-300 uM), 10 uM PIP2, 5% glycerol, 5 mM MgCl2, 50 mM NaCl, 0.05% (v/v) Chaps, 1 mM dithiothreitol, 1% (v/v) DMSO at the following concentrations for each isoform: PI3K alpha, beta, delta, and gamma at 50 picomolar (pM) and PI3Kgamma at 2 nanomolar (nM). After an assay reaction time of 30 minutes at 25° C., reactions were terminated with a final concentration of 10 mM EDTA, 10 nM labeled-PIP3, and 35 nM Europium labeled GRP-1 detector protein before reading TR-FRET on an Envision plate reader (Ex: 340 nm; Em: 615/665 nm; 100 us delay and 500 us read window).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 493.96, ALogP 4.38, HBA 8, HBD 2, PSA 111.61, QED 0.36
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#Cc1cnccn1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: IZZMAJXOPBLQGS-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay: PI3K isoforms were assayed under initial rate conditions in the presence of 25 mM Hepes (pH 7.4), and 2xKm ATP (100-300 uM), 10 uM PIP2, 5% glycerol, 5 mM MgCl2, 50 mM NaCl, 0.05% (v/v) Chaps, 1 mM dithiothreitol, 1% (v/v) DMSO at the following concentrations for each isoform: PI3K alpha, beta, delta, and gamma at 50 picomolar (pM) and PI3Kgamma at 2 nanomolar (nM). After an assay reaction time of 30 minutes at 25° C., reactions were terminated with a final concentration of 10 mM EDTA, 10 nM labeled-PIP3, and 35 nM Europium labeled GRP-1 detector protein before reading TR-FRET on an Envision plate reader (Ex: 340 nm; Em: 615/665 nm; 100 us delay and 500 us read window).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 494.95, ALogP 3.77, HBA 9, HBD 2, PSA 124.5, QED 0.36
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#Cc1cccnn1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: MDFNWUUUTSUKTF-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay: PI3K isoforms were assayed under initial rate conditions in the presence of 25 mM Hepes (pH 7.4), and 2xKm ATP (100-300 uM), 10 uM PIP2, 5% glycerol, 5 mM MgCl2, 50 mM NaCl, 0.05% (v/v) Chaps, 1 mM dithiothreitol, 1% (v/v) DMSO at the following concentrations for each isoform: PI3K alpha, beta, delta, and gamma at 50 picomolar (pM) and PI3Kgamma at 2 nanomolar (nM). After an assay reaction time of 30 minutes at 25° C., reactions were terminated with a final concentration of 10 mM EDTA, 10 nM labeled-PIP3, and 35 nM Europium labeled GRP-1 detector protein before reading TR-FRET on an Envision plate reader (Ex: 340 nm; Em: 615/665 nm; 100 us delay and 500 us read window).
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 494.95, ALogP 3.77, HBA 9, HBD 2, PSA 124.5, QED 0.36
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#Cc1ccc(F)cn1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: IMYYKLFRDABCFV-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay: PI3K isoforms were assayed under initial rate conditions in the presence of 25 mM Hepes (pH 7.4), and 2xKm ATP (100-300 uM), 10 uM PIP2, 5% glycerol, 5 mM MgCl2, 50 mM NaCl, 0.05% (v/v) Chaps, 1 mM dithiothreitol, 1% (v/v) DMSO at the following concentrations for each isoform: PI3K alpha, beta, delta, and gamma at 50 picomolar (pM) and PI3Kgamma at 2 nanomolar (nM). After an assay reaction time of 30 minutes at 25° C., reactions were terminated with a final concentration of 10 mM EDTA, 10 nM labeled-PIP3, and 35 nM Europium labeled GRP-1 detector protein before reading TR-FRET on an Envision plate reader (Ex: 340 nm; Em: 615/665 nm; 100 us delay and 500 us read window).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 511.95, ALogP 4.52, HBA 8, HBD 2, PSA 111.61, QED 0.34
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#Cc1cn[nH]c1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: QSVWZWFVMMFIJE-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay: PI3K isoforms were assayed under initial rate conditions in the presence of 25 mM Hepes (pH 7.4), and 2xKm ATP (100-300 uM), 10 uM PIP2, 5% glycerol, 5 mM MgCl2, 50 mM NaCl, 0.05% (v/v) Chaps, 1 mM dithiothreitol, 1% (v/v) DMSO at the following concentrations for each isoform: PI3K alpha, beta, delta, and gamma at 50 picomolar (pM) and PI3Kgamma at 2 nanomolar (nM). After an assay reaction time of 30 minutes at 25° C., reactions were terminated with a final concentration of 10 mM EDTA, 10 nM labeled-PIP3, and 35 nM Europium labeled GRP-1 detector protein before reading TR-FRET on an Envision plate reader (Ex: 340 nm; Em: 615/665 nm; 100 us delay and 500 us read window).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 482.94, ALogP 3.71, HBA 8, HBD 3, PSA 127.4, QED 0.33
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: QQBVZBSMGUVONA-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human full length PI3K p110gamma using phosphatidylinositol 3,4,5-trisphosphate as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 432.88, ALogP 3.04, HBA 9, HBD 3, PSA 148.53, QED 0.45
Compound (SMILES): Nc1noc2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)Nc4ncccn4)cc3F)cc12
InChIKey: PMKRZNNFJGGOGE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 30 mins by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.91, ALogP 5.39, HBA 8, HBD 2, PSA 133.23, QED 0.3
Compound (SMILES): CCCCCC[C@@H]1CCc2cc([C@H]3CC[C@](N)(CO)C3)ccc2C1
InChIKey: BPMMYKAHRIEVDH-VOQZNFBZSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.53, ALogP 4.72, HBA 2, HBD 2, PSA 46.25, QED 0.71
Compound (SMILES): CCCCCC[C@@H]1CCc2cc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)ccc2C1
InChIKey: BWKSEIHXZRSETR-VOQZNFBZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of 33-P-S1P from from human S1P receptor expressed in CHO cell membranes after 50 mins by scintillation counting
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 409.51, ALogP 4.84, HBA 3, HBD 3, PSA 92.78, QED 0.4
Compound (SMILES): CNC(=O)c1cccc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIKey: SHFBSNNAMYYULF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonistic activity at alpha-1A adrenergic receptor (unknown origin) after 10 mins by FLIPR assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 425.5, ALogP 4.37, HBA 5, HBD 1, PSA 67.6, QED 0.54
Compound (SMILES): CNC(=O)c1cc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)ccc1F
InChIKey: KHQGQEHXELFETD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonistic activity at alpha-1A adrenergic receptor (unknown origin) after 10 mins by FLIPR assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 443.49, ALogP 4.5, HBA 5, HBD 1, PSA 67.6, QED 0.52
Compound (SMILES): O=C1N[C@H](c2cncc(C#Cc3ccccc3)c2)[C@@H](c2cccc(F)c2)O1
InChIKey: DGXWZILKWMLHJZ-NHCUHLMSSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Agonist activity at human mGlu5A receptor expressed in HEK293 cells coexpressing rat glutamate-aspartate transporter assessed as induction of Ca2+ release by calcium 4 dye based FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.37, ALogP 4.14, HBA 3, HBD 1, PSA 51.22, QED 0.7
Compound (SMILES): O=C1N[C@H](c2cncc(C#Cc3ccccc3)c2)[C@@H](c2cc(F)ccc2F)O1
InChIKey: HIRXVQATYCZQHB-NHCUHLMSSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEPy from human mGluR5A transfected in HEK293 cell membranes after 60 mins by microbeta liquid scintillation counting analysis
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 376.36, ALogP 4.28, HBA 3, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): O=C1N[C@H](c2cncc(C#Cc3cncc(F)c3)c2)[C@@H](c2ccc(F)cc2)O1
InChIKey: OBOYWTBAOJHNNO-WOJBJXKFSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Agonist activity at human mGluR5A transfected in HEK293 cells assessed as induction of calcium release by FLIPR assay
Measurement: EC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 377.35, ALogP 3.68, HBA 4, HBD 1, PSA 64.11, QED 0.69
Compound (SMILES): O=C(O)CCC[C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](O)COc3ccccc3)[C@H](O)C[C@@H]2O1
InChIKey: FTBNLUSUCXCIGD-NGVALPOPSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Agonist activity at human EP3 receptor expressed in CHO cells assessed as increase in intracellular calcium level by Fura 2-AM dye based fluorescence assay
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 390.48, ALogP 2.78, HBA 5, HBD 3, PSA 96.22, QED 0.56
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](/C=C/[C@@H](O)COc4ccccc4)[C@H](O)C[C@@H]3O2)n1
InChIKey: NATVOQPMZYYFRA-BNLVXIRVSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human IP receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins by HTRF method
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 431.51, ALogP 3.05, HBA 7, HBD 3, PSA 109.11, QED 0.58
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](/C=C/CCOc4ccccc4)[C@H](O)C[C@@H]3O2)n1
InChIKey: GJEDKMXFVUIJBT-QEJOXDNVSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at PK2-tagged human EP2 receptor expressed in HEK293 cells assessed as induction of EA-tagged beta-arrestin recruitment incubated for 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.51, ALogP 4.08, HBA 6, HBD 2, PSA 88.88, QED 0.52
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](/C=C/CCCOc4ccccc4)[C@H](O)C[C@@H]3O2)n1
InChIKey: OACWFSQWEUEBBE-HYXNAZNSSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at PK2-tagged human EP2 receptor expressed in HEK293 cells assessed as induction of EA-tagged beta-arrestin recruitment incubated for 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.54, ALogP 4.47, HBA 6, HBD 2, PSA 88.88, QED 0.48
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](/C=C/COc4ccccc4)[C@H](O)C[C@@H]3O2)n1
InChIKey: YMDRBQRLLNYQNG-NRUVFZJOSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Agonist activity at human FP receptor expressed in human Chem1 cells assessed as increase in intracellular calcium level by fluorescence based analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.48, ALogP 3.69, HBA 6, HBD 2, PSA 88.88, QED 0.72
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](CCCOc4ccccc4)[C@H](O)C[C@@H]3O2)n1
InChIKey: XIVLPTBYQGCIIK-YRGVVPAESA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Agonist activity at human FP receptor expressed in human Chem1 cells assessed as increase in intracellular calcium level by fluorescence based analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.5, ALogP 3.92, HBA 6, HBD 2, PSA 88.88, QED 0.68
Compound (SMILES): O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](CCOc4ccccc4)[C@H](O)C[C@@H]3O2)n1
InChIKey: WDAHPKREMMAGSE-TWPTVVAISA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at human EP4 receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins by HTRF method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.47, ALogP 3.53, HBA 6, HBD 2, PSA 88.88, QED 0.79
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(N3CCCC4CCCCC43)nc21
InChIKey: OHQZQEGFDROPEO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.51, ALogP 3.94, HBA 5, HBD 0, PSA 43.06, QED 0.82
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(N3CCCc4ccccc43)nc21
InChIKey: HTSXWSRQVOMZIM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.47, ALogP 3.87, HBA 5, HBD 0, PSA 43.06, QED 0.7
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(N3CCCCC3)nc21
InChIKey: ZJBBCZAWPDDFJH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.42, ALogP 2.77, HBA 5, HBD 0, PSA 43.06, QED 0.86
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(N3CC4CCC3CN4C(=O)OC(C)(C)C)nc21
InChIKey: FYQHOZQRGLULQN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.57, ALogP 3.37, HBA 7, HBD 0, PSA 72.6, QED 0.73
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(N3CC4CCC3CN4)nc21
InChIKey: WEPJXKWFNNWMFO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 329.45, ALogP 1.72, HBA 6, HBD 1, PSA 55.09, QED 0.91
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(N3C[C@@H]4CC[C@H]3CN4C(=O)c3csnn3)nc21
InChIKey: UXKSQZZBCSFGQA-KBPBESRZSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of mGlu4 receptor (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.56, ALogP 2.13, HBA 9, HBD 0, PSA 89.15, QED 0.62
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(N3C[C@@H]4CC[C@H]3CN4C(=O)c3ccon3)nc21
InChIKey: SJAWBUCODUVBSE-GJZGRUSLSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of mGlu4 receptor (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.51, ALogP 2.26, HBA 8, HBD 0, PSA 89.4, QED 0.64
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(C3=C[C@@H]4CC[C@H]3CN4C(=O)c3ccon3)nc21
InChIKey: QMGWNCFCWXUZEI-GJZGRUSLSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.5, ALogP 3.09, HBA 7, HBD 0, PSA 86.16, QED 0.65
Compound (SMILES): Cc1cccc(-c2cccc(NC(=O)c3nnc(CCC(=O)O)s3)c2)c1
InChIKey: UAEIGMSYOHQESR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by calcium influx assay
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 367.43, ALogP 3.78, HBA 5, HBD 2, PSA 92.18, QED 0.69
Compound (SMILES): O=C(O)CCc1nnc(C(=O)Nc2cccc(-c3ccc(F)cc3)c2)s1
InChIKey: LBXXTDSJYRFPFG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by calcium influx assay
Measurement: EC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 371.39, ALogP 3.61, HBA 5, HBD 2, PSA 92.18, QED 0.69
Compound (SMILES): O=C(O)CCc1ccc(OCc2nnc(C(=O)Nc3ccccc3F)s2)cc1
InChIKey: INGBGXUKWXLGIA-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by calcium influx assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 401.42, ALogP 3.53, HBA 6, HBD 2, PSA 101.41, QED 0.6
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4cccs4)cc3)c2)c1
InChIKey: FWFXRUBMUFYKGY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human recombinant SIRT3 expressed in Escherichia coli BL21(DE3) cells using Ac-RHK-K(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition by fluorescence analysis in presence of NAD+
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 429.5, ALogP 4.74, HBA 5, HBD 2, PSA 94.31, QED 0.44
Compound (SMILES): O=C(O)CCc1ccc(OCc2nnc(C(=O)Nc3ccc(F)c(F)c3)s2)cc1
InChIKey: YCKOJEXQUBDOSS-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 (unknown origin) expressed in CHO cells by calcium influx assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.41, ALogP 3.66, HBA 6, HBD 2, PSA 101.41, QED 0.58
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2c2c1OCCO2
InChIKey: HDTUBNQMTYLVSV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 361.76, ALogP 3.95, HBA 6, HBD 1, PSA 65.5, QED 0.76
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c4c(c23)OCCO4)c1
InChIKey: HYAOSZCIKQDSNH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 333.35, ALogP 3.13, HBA 6, HBD 1, PSA 65.5, QED 0.74
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCC)c4c(c23)OCCO4)c1
InChIKey: XODLISJMYZQRRX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 347.37, ALogP 3.52, HBA 6, HBD 1, PSA 65.5, QED 0.73
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc(OC)c3)c2c2c1OCCO2
InChIKey: PJADTLKXGYODKV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 353.38, ALogP 3.55, HBA 7, HBD 1, PSA 74.73, QED 0.75
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(C)c(Cl)c3)c2c2c1OCCO2
InChIKey: XYGJPSHVCKGCKO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 371.82, ALogP 4.51, HBA 6, HBD 1, PSA 65.5, QED 0.73
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc([N+](=O)[O-])c3)c2c2c1OCCO2
InChIKey: WUAZUOXCWOXJJP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 368.35, ALogP 3.45, HBA 8, HBD 1, PSA 108.64, QED 0.54
Compound (SMILES): CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCCC(=O)O)CC1
InChIKey: NWHQFQGJSWFQRZ-YDYNHKSESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 756.77, ALogP 7, HBA 8, HBD 1, PSA 112.51, QED 0.16
Compound (SMILES): Cc1cc2ncc3c(n2n1)CN([C@H]1CC[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: DTJBLPKYVYTFNJ-KSMMKXTCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 401.44, ALogP 3.43, HBA 5, HBD 1, PSA 59.45, QED 0.67
Compound (SMILES): Cc1cc2ncc3c(n2n1)CN([C@H]1CO[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3
InChIKey: FSORVSJZIGTUBK-GIJMVEMTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 403.41, ALogP 2.63, HBA 6, HBD 1, PSA 68.68, QED 0.67
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC)c4c(c23)OCCO4)c1
InChIKey: SYCYMWZFELUOFO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 377.4, ALogP 3.15, HBA 7, HBD 1, PSA 74.73, QED 0.52
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(F)cc3)c2c2c1OCCO2
InChIKey: GHDLYUNTQJYIGQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 371.37, ALogP 3.31, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): COCCOc1cc2ncnc(Nc3cccc(OC)c3)c2c2c1OCCO2
InChIKey: FXBZQEFBHYYPIF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 109.1 nM (pChEMBL 6.960000038146973)
Descriptors: MW 383.4, ALogP 3.18, HBA 8, HBD 1, PSA 83.96, QED 0.62
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(OC)c([N+](=O)[O-])c3)c2c2c1OCCO2
InChIKey: KTXKGFHGOIKTLE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.4, ALogP 3.09, HBA 10, HBD 1, PSA 127.1, QED 0.32
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(C)c([N+](=O)[O-])c3)c2c2c1OCCO2
InChIKey: FSRMUDDPGLEQSI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 412.4, ALogP 3.39, HBA 9, HBD 1, PSA 117.87, QED 0.35
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(F)c(C#N)c3)c2c2c1OCCO2
InChIKey: HXQGOXYMNOCPIV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 396.38, ALogP 3.18, HBA 8, HBD 1, PSA 98.52, QED 0.63
Compound (SMILES): Fc1ccc(Nc2ncnc3cc(OCC4CCCO4)c4c(c23)OCCO4)cc1Cl
InChIKey: DYSPBKSWPGPRBB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 431.85, ALogP 4.49, HBA 7, HBD 1, PSA 74.73, QED 0.64
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCC4CCCO4)c4c(c23)OCCO4)c1
InChIKey: KCRPGGNYGKRTRF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 403.44, ALogP 3.68, HBA 7, HBD 1, PSA 74.73, QED 0.65
Compound (SMILES): CC(C)Oc1cc2ncnc(Nc3ccc(F)c([N+](=O)[O-])c3)c2c2c1OCCO2
InChIKey: JRRBFBKACYJFKD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.37, ALogP 3.98, HBA 8, HBD 1, PSA 108.64, QED 0.51
Compound (SMILES): Cc1ccc(Nc2ncnc3cc(OC(C)C)c4c(c23)OCCO4)cc1C#N
InChIKey: ZWNCQIXWOVNQET-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 376.42, ALogP 4.11, HBA 7, HBD 1, PSA 89.29, QED 0.73
Compound (SMILES): CC(C)Oc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2c2c1OCCO2
InChIKey: VLQWKBJABCENOH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 46.28 nM (pChEMBL 7.329999923706055)
Descriptors: MW 389.81, ALogP 4.72, HBA 6, HBD 1, PSA 65.5, QED 0.7
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC(C)C)c4c(c23)OCCO4)c1
InChIKey: WSTBLMCKOCVKHH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 361.4, ALogP 3.91, HBA 6, HBD 1, PSA 65.5, QED 0.71
Compound (SMILES): CCOC(C)Oc1cc2ncnc(Nc3ccc(OC)c([N+](=O)[O-])c3)c2c2c1OCCO2
InChIKey: AHIUTLRONNLURJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.43, ALogP 3.82, HBA 10, HBD 1, PSA 127.1, QED 0.31
Compound (SMILES): CCOC(C)Oc1cc2ncnc(Nc3ccc(F)c([N+](=O)[O-])c3)c2c2c1OCCO2
InChIKey: KPOWUQIMHGWQLY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 270.6 nM (pChEMBL 6.570000171661377)
Descriptors: MW 430.39, ALogP 3.95, HBA 9, HBD 1, PSA 117.87, QED 0.34
Compound (SMILES): Nc1cccc(-c2cccc(-c3cn[nH]c3N)c2)c1
InChIKey: XJQYSQDWCYFLKB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 250.31, ALogP 2.91, HBA 3, HBD 3, PSA 80.72, QED 0.61
Compound (SMILES): Nc1cccc(-c2cccc(-c3c(-c4ccc(O)cc4)n[nH]c3N)c2)c1
InChIKey: BUIBXSQEEVVBFQ-UHFFFAOYSA-N
Target: Steroid C26-monooxygenase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP1
Assay: Binding affinity to Mycobacterium tuberculosis N-terminal His6-tagged CYP125 expressed in Escherichia coli C41 (DE3) cells by UV-visible spectroscopy
Measurement: Kd = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 342.4, ALogP 4.28, HBA 4, HBD 4, PSA 100.95, QED 0.42
Compound (SMILES): Oc1ccc(CNc2[nH]nc(-c3ccc(O)cc3)c2-c2ccc(O)cc2)cc1
InChIKey: YRRFETZFOOWFGO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 373.41, ALogP 4.47, HBA 5, HBD 5, PSA 101.4, QED 0.36
Compound (SMILES): CCOC(C)Oc1cc2ncnc(Nc3ccc(C)c(C#N)c3)c2c2c1OCCO2
InChIKey: IXEYRVNJMLKDSE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 406.44, ALogP 4.09, HBA 8, HBD 1, PSA 98.52, QED 0.61
Compound (SMILES): COCC(C)Oc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2c2c1OCCO2
InChIKey: QXBBWXNHVHJSBC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 89.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 419.84, ALogP 4.35, HBA 7, HBD 1, PSA 74.73, QED 0.64
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC(C)COC)c4c(c23)OCCO4)c1
InChIKey: AIVRNQLIHRYIBB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 76.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 391.43, ALogP 3.54, HBA 7, HBD 1, PSA 74.73, QED 0.64
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC4CCOCC4)c4c(c23)OCCO4)c1
InChIKey: OGWFAERQSXEIRH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) autophosphorylation preincubated for 30 mins followed by ATP addition measured after 1 hr by kinase-glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 403.44, ALogP 3.68, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(N4CCOCC4)cc3)c2)c1
InChIKey: VKLKXFOZNHEBSW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 expressed in Escherichia coli BL21(DE3) cells using Ac-RHK-K(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition by fluorescence analysis in presence of NAD+
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 432.48, ALogP 2.85, HBA 6, HBD 2, PSA 106.78, QED 0.59
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3cccnc3)c2)c1
InChIKey: IVBPXGGEMYKABX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 expressed in Escherichia coli BL21(DE3) cells using Ac-RHK-K(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition by fluorescence analysis in presence of NAD+
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.36, ALogP 2.41, HBA 5, HBD 2, PSA 107.2, QED 0.71
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccncc3)c2)c1
InChIKey: RQQBJIXYKIFFPH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 expressed in Escherichia coli BL21(DE3) cells using Ac-RHK-K(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition by fluorescence analysis in presence of NAD+
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 348.36, ALogP 2.41, HBA 5, HBD 2, PSA 107.2, QED 0.71
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5ccccc5)cc34)c(NC3CCOCC3)c2)CC1
InChIKey: JBRATJAZJLQBMD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 524.67, ALogP 4.75, HBA 6, HBD 3, PSA 85.52, QED 0.32
Compound (SMILES): CN/C(=N\C#N)NC[C@H]1CC[C@H](c2c[nH]cn2)C1
InChIKey: WYMMYOFAUJTQKL-UWVGGRQHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor expressed in sf9 cell membrane co-expressing mammalian Galphai2 and Gbeta1gamma2 incubated for 90 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 246.32, ALogP 0.94, HBA 3, HBD 3, PSA 88.89, QED 0.42