lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(C(=O)NCc2ccnc3ccccc23)c2cccc(F)c2n1
InChIKey: BQHGWRPXRSWRDK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 927 nM (pChEMBL 6.03000020980835)
Descriptors: MW 347.35, ALogP 2.83, HBA 5, HBD 2, PSA 93.79, QED 0.59
Compound (SMILES): Nc1nc(C(=O)NCc2cncc3ccccc23)c2cccc(F)c2n1
InChIKey: RQZUYDYUBHXPNR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 347.35, ALogP 2.83, HBA 5, HBD 2, PSA 93.79, QED 0.59
Compound (SMILES): Nc1nc(C(=O)NCc2nccc3ccccc23)c2cccc(F)c2n1
InChIKey: GPVIWBXVHNPRED-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 347.35, ALogP 2.83, HBA 5, HBD 2, PSA 93.79, QED 0.59
Compound (SMILES): Nc1nc(C(=O)NCc2ccc3ccccc3n2)c2cccc(F)c2n1
InChIKey: LADJNJVHQNUVQZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 347.35, ALogP 2.83, HBA 5, HBD 2, PSA 93.79, QED 0.59
Compound (SMILES): COc1ccnc2c(CNC(=O)c3nc(N)nc4c(F)cccc34)cccc12
InChIKey: VJONUBCNSKUVKZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 377.38, ALogP 2.84, HBA 6, HBD 2, PSA 103.02, QED 0.57
Compound (SMILES): CCOc1ccnc2c(CNC(=O)c3nc(N)nc4c(F)cccc34)cccc12
InChIKey: IXOYUGLITMOWAV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 73.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 391.41, ALogP 3.23, HBA 6, HBD 2, PSA 103.02, QED 0.54
Compound (SMILES): CCCCOc1ccnc2c(CNC(=O)c3nc(N)nc4c(F)cccc34)cccc12
InChIKey: MLMXORBEZPDELJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 419.46, ALogP 4.01, HBA 6, HBD 2, PSA 103.02, QED 0.44
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3c(C(=O)N4CCN(c5ccccc5)CC4)ccnc23)c2cccc(F)c2n1
InChIKey: HXAXJWAXDGSVLG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 1536 nM (pChEMBL 5.809999942779541)
Descriptors: MW 535.58, ALogP 3.79, HBA 7, HBD 2, PSA 117.34, QED 0.35
Compound (SMILES): CN(CCCc1ccccn1)C(=O)c1cnc2c(CNC(=O)c3nc(N)nc4c(F)cccc34)cccc2c1
InChIKey: XFDPYXCMDIVHGP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 523.57, ALogP 3.93, HBA 7, HBD 2, PSA 126.99, QED 0.32
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3cc(C(=O)NCCCCCc4ccccc4)cnc23)c2cccc(F)c2n1
InChIKey: UVHNHXMAXCQYMP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 536.61, ALogP 4.97, HBA 6, HBD 3, PSA 122.89, QED 0.22
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3cc(C(=O)N4CCCc5ccccc54)cnc23)c2cccc(F)c2n1
InChIKey: WKZDIXJLBNRISL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 506.54, ALogP 4.42, HBA 6, HBD 2, PSA 114.1, QED 0.37
Compound (SMILES): COCCOc1ccc(N2CCN(C(=O)c3cnc4c(CNC(=O)c5nc(N)nc6c(F)cccc56)cccc4c3)CC2)cc1
InChIKey: XPGISRLOZOMIJJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 609.66, ALogP 3.82, HBA 9, HBD 2, PSA 135.8, QED 0.24
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3cc(C(=O)N4CCN(c5ccccn5)CC4)cnc23)c2cccc(F)c2n1
InChIKey: WLYOQVKDDTUQHJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 536.57, ALogP 3.19, HBA 8, HBD 2, PSA 130.23, QED 0.35
Compound (SMILES): C=CCc1cccc(/C=N/NC(=O)Nc2ccc(Oc3ccnc4cc(OCCCN5CCCCC5)c(OC)cc34)c(F)c2)c1O
InChIKey: LJSAOZBYSGZILH-FNTLCPBMSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) using poly(glu,Tyr)4:1 as substrate incubated for 30 mins by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 627.72, ALogP 7.02, HBA 8, HBD 3, PSA 117.54, QED 0.06
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)N/N=C/c4cccs4)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: SUUGGPBLTVSKMW-FMFFXOCNSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) using poly(glu,Tyr)4:1 as substrate incubated for 30 mins by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 54.25 nM (pChEMBL 7.269999980926514)
Descriptors: MW 577.68, ALogP 6.65, HBA 8, HBD 2, PSA 97.31, QED 0.12
Compound (SMILES): COc1ccc(/C=N/NC(=O)Nc2ccc(Oc3ccnc4cc(OCCCN5CCC(C)CC5)c(OC)cc34)c(F)c2)cc1
InChIKey: DAYITXLZSUJMJI-SEBMTOOBSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) using poly(glu,Tyr)4:1 as substrate incubated for 30 mins by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 15.67 nM (pChEMBL 7.800000190734863)
Descriptors: MW 615.71, ALogP 6.84, HBA 8, HBD 2, PSA 106.54, QED 0.1
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)N/N=C/c4ccc(F)cc4Cl)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: NTUUJPGDTCDBSV-CHSHITCJSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) using poly(glu,Tyr)4:1 as substrate incubated for 30 mins by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 26.26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 638.12, ALogP 7.62, HBA 7, HBD 2, PSA 97.31, QED 0.1
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=S)N/N=C/c4ccccc4)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: GTSTUQXPWWILDI-FADJLKOXSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) using poly(glu,Tyr)4:1 as substrate incubated for 30 mins by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 8.92 nM (pChEMBL 8.050000190734863)
Descriptors: MW 587.72, ALogP 6.75, HBA 7, HBD 2, PSA 80.24, QED 0.09
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=S)N/N=C/c4ccc(F)cc4Cl)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: BJHZYMVZOMXCQW-HASSKWOGSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) using poly(glu,Tyr)4:1 as substrate incubated for 30 mins by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 16.83 nM (pChEMBL 7.769999980926514)
Descriptors: MW 640.16, ALogP 7.54, HBA 7, HBD 2, PSA 80.24, QED 0.08
Compound (SMILES): Cc1ccc(CC2CCN(CC(=O)c3c[nH]c4ccc(O)cc34)CC2)cc1
InChIKey: CXUFALXJODVTJF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from Wistar rat cerebral cortex GluN2B receptor after 120 mins
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 362.47, ALogP 4.32, HBA 3, HBD 2, PSA 56.33, QED 0.66
Compound (SMILES): CCc1ccc(CC2CCN(CC(=O)c3c[nH]c4ccc(O)cc34)CC2)cc1
InChIKey: KMPZNZJVRDVFIE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from Wistar rat cerebral cortex GluN2B receptor after 120 mins
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 376.5, ALogP 4.57, HBA 3, HBD 2, PSA 56.33, QED 0.62
Compound (SMILES): COc1ccc(CC2CCN(CC(=O)c3c[nH]c4ccc(O)cc34)CC2)cc1
InChIKey: OTLDWDPNCQUQHZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from Wistar rat cerebral cortex GluN2B receptor after 120 mins
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 378.47, ALogP 4.02, HBA 4, HBD 2, PSA 65.56, QED 0.64
Compound (SMILES): Cc1ccc(CC2CCN(CC(=O)c3c[nH]c4ccc(O)cc34)CC2)cc1C
InChIKey: VCMDEIOYUCYQIF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from Wistar rat cerebral cortex GluN2B receptor after 120 mins
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 376.5, ALogP 4.63, HBA 3, HBD 2, PSA 56.33, QED 0.64
Compound (SMILES): O=c1ccc2ccc(OCCNC3CCN(Cc4ccccc4)CC3)cc2o1
InChIKey: BOXHJLTYYUXRSS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by spectrophotometric-based Ellman's method
Measurement: IC50 = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 378.47, ALogP 3.43, HBA 5, HBD 1, PSA 54.71, QED 0.5
Compound (SMILES): O=c1ccc2ccc(OCCCNC3CCN(Cc4ccccc4)CC3)cc2o1
InChIKey: HXYMYZXCUHALCL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by spectrophotometric-based Ellman's method
Measurement: IC50 = 9860 nM (pChEMBL 5.010000228881836)
Descriptors: MW 392.5, ALogP 3.82, HBA 5, HBD 1, PSA 54.71, QED 0.47
Compound (SMILES): O=c1ccc2ccc(OCCNCCC3CCN(Cc4ccccc4)CC3)cc2o1
InChIKey: OLXGWSKUULDSEJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by spectrophotometric-based Ellman's method
Measurement: IC50 = 9790 nM (pChEMBL 5.010000228881836)
Descriptors: MW 406.53, ALogP 4.06, HBA 5, HBD 1, PSA 54.71, QED 0.43
Compound (SMILES): Cc1cc(=O)oc2cc(OCCNC3CCN(Cc4ccccc4)CC3)ccc12
InChIKey: VCCISXVIIKLUNO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by spectrophotometric-based Ellman's method
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 392.5, ALogP 3.73, HBA 5, HBD 1, PSA 54.71, QED 0.49
Compound (SMILES): O=c1cc(Cl)c2ccc(OCCNC3CCN(Cc4ccccc4)CC3)cc2o1
InChIKey: XATVGNRTOUJFHU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by spectrophotometric-based Ellman's method
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 412.92, ALogP 4.08, HBA 5, HBD 1, PSA 54.71, QED 0.47
Compound (SMILES): COc1cc(=O)oc2cc(OCCNC3CCN(Cc4ccccc4)CC3)ccc12
InChIKey: LQNPMZWHOLIOEU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by spectrophotometric-based Ellman's method
Measurement: IC50 = 5640 nM (pChEMBL 5.25)
Descriptors: MW 408.5, ALogP 3.43, HBA 6, HBD 1, PSA 63.94, QED 0.46
Compound (SMILES): CCOc1cc(=O)oc2cc(OCCNC3CCN(Cc4ccccc4)CC3)ccc12
InChIKey: GKYZWZKQBZYQOH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by spectrophotometric-based Ellman's method
Measurement: IC50 = 6950 nM (pChEMBL 5.159999847412109)
Descriptors: MW 422.53, ALogP 3.82, HBA 6, HBD 1, PSA 63.94, QED 0.42
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(OCCNC3CCN(Cc4ccccc4)CC3)cc2o1
InChIKey: FDDWWWOIEISVTE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by spectrophotometric-based Ellman's method
Measurement: IC50 = 10220 nM (pChEMBL 4.989999771118164)
Descriptors: MW 446.47, ALogP 4.44, HBA 5, HBD 1, PSA 54.71, QED 0.43
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccc(OCCNC3CCN(Cc4ccccc4)CC3)cc2o1
InChIKey: KOAOVWXOZSDQBP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by spectrophotometric-based Ellman's method
Measurement: IC50 = 8930 nM (pChEMBL 5.050000190734863)
Descriptors: MW 454.57, ALogP 5.09, HBA 5, HBD 1, PSA 54.71, QED 0.3
Compound (SMILES): Cc1cc2ccc(OCCNC3CCN(Cc4ccccc4)CC3)cc2oc1=O
InChIKey: JURRMYXCDPPYMK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by spectrophotometric-based Ellman's method
Measurement: IC50 = 7530 nM (pChEMBL 5.119999885559082)
Descriptors: MW 392.5, ALogP 3.73, HBA 5, HBD 1, PSA 54.71, QED 0.49
Compound (SMILES): COc1ncc(-c2ccc3c(Nc4cc(C(=O)O)cc(C5CCCC5)c4)c(S(=O)(=O)NC4CC4)cnc3c2)c(OC)n1
InChIKey: DWPRSACCVVRJDS-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Competitive inhibition of human LDH5 in presence of NADH
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 589.67, ALogP 5.25, HBA 9, HBD 3, PSA 152.63, QED 0.22
Compound (SMILES): O=C(O)c1ccc(-c2ccc(C(=O)NCc3ccccc3C(F)(F)F)cc2)cc1
InChIKey: ZYAIXKNXUKOGEO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence-based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 399.37, ALogP 5, HBA 2, HBD 2, PSA 66.4, QED 0.63
Compound (SMILES): O=C(O)c1cccc(-c2ccc(C(=O)NCc3ccccc3C(F)(F)F)cc2)c1
InChIKey: ANLLSNAYTAPKED-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence-based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 399.37, ALogP 5, HBA 2, HBD 2, PSA 66.4, QED 0.63
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)c1ccc(-c2nnn[nH]2)cc1
InChIKey: IXEJUSMEOWACMB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence-based assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 347.3, ALogP 2.82, HBA 4, HBD 2, PSA 83.56, QED 0.76
Compound (SMILES): CON(C)C(=O)/C=C/c1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1
InChIKey: NKZYJXDKRJKKNX-FMIVXFBMSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence-based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 392.38, ALogP 3.67, HBA 3, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): CON(C)C(=O)C1CC1c1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1
InChIKey: FVVHUTWGRYEXJN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence-based assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 406.4, ALogP 3.76, HBA 3, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): CCOC(=O)/C(=C/c1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1)CC
InChIKey: FHANFVHDOQLWAT-DTQAZKPQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence-based assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 405.42, ALogP 4.99, HBA 3, HBD 1, PSA 55.4, QED 0.52
Compound (SMILES): CCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1
InChIKey: VGNKBVUEYVJVLE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence-based assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 407.43, ALogP 4.77, HBA 3, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): CCC(Cc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1)C(=O)O
InChIKey: FQJBOLIIHNNOAV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence-based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 379.38, ALogP 4.29, HBA 2, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): CC/C(=C\c1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1)C(=O)O
InChIKey: BLLYPTCHZWPSSC-SDNWHVSQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence-based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 377.36, ALogP 4.51, HBA 2, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): CCOC(=O)/C(=C/c1cccc(C(=O)NCc2ccccc2C(F)(F)F)c1)CC
InChIKey: NOZHROBWYGBJMB-FOWTUZBSSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence-based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 405.42, ALogP 4.99, HBA 3, HBD 1, PSA 55.4, QED 0.52
Compound (SMILES): CCOC(=O)C(CC)Cc1cccc(C(=O)NCc2ccccc2C(F)(F)F)c1
InChIKey: UPXIEZVEATXWCD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence-based assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 407.43, ALogP 4.77, HBA 3, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): CCC(Cc1cccc(C(=O)NCc2ccccc2C(F)(F)F)c1)C(=O)O
InChIKey: WWAQGIRDUYUBMU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence-based assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 379.38, ALogP 4.29, HBA 2, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): CC/C(=C\c1cccc(C(=O)NCc2ccccc2C(F)(F)F)c1)C(=O)O
InChIKey: QFUSIVOUNAGAFE-GXDHUFHOSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence-based assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 377.36, ALogP 4.51, HBA 2, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): CCOC(=O)CCc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1
InChIKey: XNRHDCHNSGEHRD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence-based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 379.38, ALogP 4.13, HBA 3, HBD 1, PSA 55.4, QED 0.74
Compound (SMILES): O=C(O)CCc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1
InChIKey: TXEIHWRRZSCCCY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence-based assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 351.32, ALogP 3.65, HBA 2, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): CCOC(=O)C(C)Cc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1
InChIKey: NECJZYLZAOCUBL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence-based assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 393.41, ALogP 4.38, HBA 3, HBD 1, PSA 55.4, QED 0.71
Compound (SMILES): CC(Cc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1)C(=O)O
InChIKey: DCCNWCBAKAPIQY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence-based assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 365.35, ALogP 3.9, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): CCCC(Cc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1)C(=O)OCC
InChIKey: PQHAVRUXNDRGCG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence-based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 421.46, ALogP 5.16, HBA 3, HBD 1, PSA 55.4, QED 0.57
Compound (SMILES): CCCC(Cc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1)C(=O)O
InChIKey: IQXVFJOGYQBIKG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence-based assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 393.41, ALogP 4.68, HBA 2, HBD 2, PSA 66.4, QED 0.68
Compound (SMILES): CCOC(=O)C(Cc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1)c1ccccc1
InChIKey: FOQHPXVXFPHZJP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence-based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 455.48, ALogP 5.52, HBA 3, HBD 1, PSA 55.4, QED 0.45
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)c1ccc(CC(C(=O)O)c2ccccc2)cc1
InChIKey: ZPUVXDSRTWJOJN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence-based assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 427.42, ALogP 5.05, HBA 2, HBD 2, PSA 66.4, QED 0.55
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)c1ccc(C2CC2C(=O)O)cc1
InChIKey: AWWROVFOHVYUCT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence-based assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 363.34, ALogP 3.82, HBA 2, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): CCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccccc2)cc1
InChIKey: MILRTCDQWFEEEQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence-based assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 339.44, ALogP 3.75, HBA 3, HBD 1, PSA 55.4, QED 0.75
Compound (SMILES): CCC(Cc1ccc(C(=O)NCc2ccccc2)cc1)C(=O)O
InChIKey: XWMXYOHQYYHQFP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in African green monkey COS7 cells incubated overnight by dual-glo luciferase reporter gene assay
Measurement: EC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 311.38, ALogP 3.27, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): CCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccccc2C)cc1
InChIKey: MMWPZEAWMUUIBU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence-based assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 353.46, ALogP 4.06, HBA 3, HBD 1, PSA 55.4, QED 0.73
Compound (SMILES): CCC(Cc1ccc(C(=O)NCc2ccccc2C)cc1)C(=O)O
InChIKey: BPXISJBZFLMUBC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in African green monkey COS7 cells incubated overnight by dual-glo luciferase reporter gene assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.41, ALogP 3.58, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): CCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccccc2Cl)cc1
InChIKey: NPOMDQNTYQQTNG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence-based assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 373.88, ALogP 4.4, HBA 3, HBD 1, PSA 55.4, QED 0.7
Compound (SMILES): CCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccccc2Br)cc1
InChIKey: XRAPVEDZWLPWJM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence-based assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 418.33, ALogP 4.51, HBA 3, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): CCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccccc2OC(F)(F)F)cc1
InChIKey: SDTFUYCCBVQXCF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence-based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 423.43, ALogP 4.65, HBA 4, HBD 1, PSA 64.63, QED 0.6
Compound (SMILES): CCC(Cc1ccc(C(=O)NCc2ccccc2OC(F)(F)F)cc1)C(=O)O
InChIKey: RMSIGOGMZNVDQZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in African green monkey COS7 cells incubated overnight by dual-glo luciferase reporter gene assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 395.38, ALogP 4.17, HBA 3, HBD 2, PSA 75.63, QED 0.7
Compound (SMILES): CCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccc(F)cc2)cc1
InChIKey: UILFXRVULPWIAC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence-based assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 357.43, ALogP 3.89, HBA 3, HBD 1, PSA 55.4, QED 0.73
Compound (SMILES): CN(C)Cc1ccc(C2Nc3cc(F)cc4c(=O)[nH]nc(c34)C2c2ccc(F)cc2)cc1
InChIKey: IIMFCIMKIXYSAZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 using [3H]NAD as substrate after 1 min by microplate scintillation counting analysis
Measurement: IC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 432.47, ALogP 4.56, HBA 4, HBD 2, PSA 61.02, QED 0.5
Compound (SMILES): CN1CCN(Cc2ccc(C3Nc4cccc5c(=O)[nH]nc(c45)C3c3ccccc3)cc2)CC1
InChIKey: IBTSZGGZYOHTBG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 using [3H]NAD as substrate after 1 min by microplate scintillation counting analysis
Measurement: IC50 = 2.02 nM (pChEMBL 8.699999809265137)
Descriptors: MW 451.57, ALogP 3.97, HBA 5, HBD 2, PSA 64.26, QED 0.49
Compound (SMILES): O=c1[nH]nc2c3c(cccc13)NC(c1ccc(CN3CCCC3)cc1)C2c1ccccc1
InChIKey: QRRXIQPVIZSLHQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 using [3H]NAD as substrate after 1 min by microplate scintillation counting analysis
Measurement: IC50 = 4.02 nM (pChEMBL 8.399999618530273)
Descriptors: MW 422.53, ALogP 4.82, HBA 4, HBD 2, PSA 61.02, QED 0.5
Compound (SMILES): O=c1[nH]nc2c3c(cccc13)NC(c1ccc(CN3CCC3)cc1)C2c1ccccc1
InChIKey: DDDWCXKAHSQDHC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 using [3H]NAD as substrate after 1 min by microplate scintillation counting analysis
Measurement: IC50 = 3.63 nM (pChEMBL 8.4399995803833)
Descriptors: MW 408.51, ALogP 4.43, HBA 4, HBD 2, PSA 61.02, QED 0.52
Compound (SMILES): O=c1[nH]nc2c3c(cccc13)NC(c1ccc(CN3CCCC3)cc1)C2c1ccc(F)cc1
InChIKey: LMDYVMNOLJGYBG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 using [3H]NAD as substrate after 1 min by microplate scintillation counting analysis
Measurement: IC50 = 2.02 nM (pChEMBL 8.699999809265137)
Descriptors: MW 440.52, ALogP 4.96, HBA 4, HBD 2, PSA 61.02, QED 0.47
Compound (SMILES): O=c1[nH]nc2c3c(cccc13)NC(c1ccc(CN3CCC3)cc1)C2c1ccc(F)cc1
InChIKey: UMTZOWPWZLHANK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 using [3H]NAD as substrate after 1 min by microplate scintillation counting analysis
Measurement: IC50 = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 426.5, ALogP 4.57, HBA 4, HBD 2, PSA 61.02, QED 0.5
Compound (SMILES): O=c1[nH]nc2c3c(cccc13)NC(c1ccncc1)C2c1ccncc1
InChIKey: UHFNBDDZLDMOPG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 using [3H]NAD as substrate after 1 min by microplate scintillation counting analysis
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 341.37, ALogP 3.01, HBA 5, HBD 2, PSA 83.56, QED 0.59
Compound (SMILES): O=c1[nH]nc2c3c(cccc13)NC(c1ccccn1)C2c1ccccn1
InChIKey: ULPMFQRNYGWKAD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 using [3H]NAD as substrate after 1 min by microplate scintillation counting analysis
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 341.37, ALogP 3.01, HBA 5, HBD 2, PSA 83.56, QED 0.59
Compound (SMILES): O=c1[nH]nc2c3c(cccc13)NC(c1cccnc1)C2c1cccnc1
InChIKey: SUVRIGMVTIDCKN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 using [3H]NAD as substrate after 1 min by microplate scintillation counting analysis
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 341.37, ALogP 3.01, HBA 5, HBD 2, PSA 83.56, QED 0.59
Compound (SMILES): Cn1ccnc1C1Nc2cccc3c(=O)[nH]nc(c23)C1c1nccn1C
InChIKey: OVSNPTZKZPHLSC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 using [3H]NAD as substrate after 1 min by microplate scintillation counting analysis
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 347.38, ALogP 1.69, HBA 7, HBD 2, PSA 93.42, QED 0.58
Compound (SMILES): O=c1[nH]nc2c3c(cccc13)NC(c1cccnc1)C2C1CCCNC1
InChIKey: YYYAYCXVNBZJEH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 using [3H]NAD as substrate after 1 min by microplate scintillation counting analysis
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 347.42, ALogP 2.57, HBA 5, HBD 3, PSA 82.7, QED 0.66
Compound (SMILES): CC(C)C1c2n[nH]c(=O)c3cccc(c23)NC1c1ccccc1
InChIKey: MVPQSIVTBUKUSY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 using [3H]NAD as substrate after 1 min by microplate scintillation counting analysis
Measurement: IC50 = 4139 nM (pChEMBL 5.380000114440918)
Descriptors: MW 305.38, ALogP 3.83, HBA 3, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): Cn1ccnc1C1Nc2cccc3c(=O)[nH]nc(c23)C1c1ccccc1
InChIKey: PRMNVDYRVPGJAB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 using [3H]NAD as substrate after 1 min by microplate scintillation counting analysis
Measurement: IC50 = 9.45 nM (pChEMBL 8.029999732971191)
Descriptors: MW 343.39, ALogP 2.96, HBA 5, HBD 2, PSA 75.6, QED 0.59
Compound (SMILES): Cn1ccnc1C1c2n[nH]c(=O)c3cccc(c23)NC1c1ccccc1
InChIKey: YQARNKZGTURPLI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 using [3H]NAD as substrate after 1 min by microplate scintillation counting analysis
Measurement: IC50 = 2.35 nM (pChEMBL 8.630000114440918)
Descriptors: MW 343.39, ALogP 2.96, HBA 5, HBD 2, PSA 75.6, QED 0.59
Compound (SMILES): Cn1ccnc1C1c2n[nH]c(=O)c3cccc(c23)NC1c1ccc(F)cc1
InChIKey: SOMLCVOFFCJGNU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 using [3H]NAD as substrate after 1 min by microplate scintillation counting analysis
Measurement: IC50 = 2.08 nM (pChEMBL 8.680000305175781)
Descriptors: MW 361.38, ALogP 3.09, HBA 5, HBD 2, PSA 75.6, QED 0.58
Compound (SMILES): Cn1ccnc1C1c2n[nH]c(=O)c3cc(F)cc(c23)NC1c1ccccc1
InChIKey: JMRVJHACGJMVJK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 using [3H]NAD as substrate after 1 min by microplate scintillation counting analysis
Measurement: IC50 = 2.14 nM (pChEMBL 8.670000076293945)
Descriptors: MW 361.38, ALogP 3.09, HBA 5, HBD 2, PSA 75.6, QED 0.58
Compound (SMILES): O=c1[nH]nc2c3c(cccc13)NC(c1ccc(F)cc1)C2c1nccs1
InChIKey: MZEQOWHGLGJDMY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 using [3H]NAD as substrate after 1 min by microplate scintillation counting analysis
Measurement: IC50 = 7.35 nM (pChEMBL 8.130000114440918)
Descriptors: MW 364.4, ALogP 3.82, HBA 5, HBD 2, PSA 70.67, QED 0.57
Compound (SMILES): Cn1nccc1C1c2n[nH]c(=O)c3cc(F)cc(c23)NC1c1ccc(F)cc1
InChIKey: BVGJIMWIYVYPEI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 using [3H]NAD as substrate after 1 min by microplate scintillation counting analysis
Measurement: IC50 = 1.84 nM (pChEMBL 8.729999542236328)
Descriptors: MW 379.37, ALogP 3.23, HBA 5, HBD 2, PSA 75.6, QED 0.56
Compound (SMILES): Cn1ccnc1C1c2n[nH]c(=O)c3cccc(c23)NC1c1ccc(C(F)(F)F)cc1
InChIKey: CTGPUFQNQVNVGF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 using [3H]NAD as substrate after 1 min by microplate scintillation counting analysis
Measurement: IC50 = 5.27 nM (pChEMBL 8.279999732971191)
Descriptors: MW 411.39, ALogP 3.97, HBA 5, HBD 2, PSA 75.6, QED 0.52
Compound (SMILES): Cn1ccnc1C1c2n[nH]c(=O)c3cc(Cl)cc(c23)NC1c1ccccc1
InChIKey: BSVXQTHOSDPJBE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 using [3H]NAD as substrate after 1 min by microplate scintillation counting analysis
Measurement: IC50 = 6.18 nM (pChEMBL 8.210000038146973)
Descriptors: MW 377.83, ALogP 3.61, HBA 5, HBD 2, PSA 75.6, QED 0.56
Compound (SMILES): O=C(c1sc2cc(O)ccc2c1-c1ccc(F)cc1)C1CC1
InChIKey: SKBGIOYSIUEQFQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor alpha in human MCF7:WS8 cells after 18 hrs by dual luciferase reporter assay
Measurement: EC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 312.37, ALogP 5.01, HBA 3, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): O=C(c1sc2cc(O)ccc2c1-c1ccc(F)cc1)C1CCCCC1
InChIKey: NKQDICWOCQIBIF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor alpha in human MCF7:WS8 cells after 18 hrs by dual luciferase reporter assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 354.45, ALogP 6.18, HBA 3, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): C#Cc1ccc(C(=O)c2sc3cc(O)ccc3c2-c2ccc(F)cc2)cc1
InChIKey: HBTGAERHCAWPBD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor alpha in human MCF7:WS8 cells after 18 hrs by dual luciferase reporter assay
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 372.42, ALogP 5.63, HBA 3, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)c1sc2cc(O)ccc2c1-c1ccc(F)cc1
InChIKey: MITBQZZSYPUAKH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor alpha in human MCF7:WS8 cells after 18 hrs by dual luciferase reporter assay
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 416.39, ALogP 6.66, HBA 3, HBD 1, PSA 37.3, QED 0.3
Compound (SMILES): N#Cc1ccc(C(=O)c2sc3cc(O)ccc3c2-c2ccc(F)cc2)cc1
InChIKey: YHWQMLAHCQTYQU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor alpha in human MCF7:WS8 cells after 18 hrs by dual luciferase reporter assay
Measurement: EC50 = 58.7 nM (pChEMBL 7.230000019073486)
Descriptors: MW 373.41, ALogP 5.52, HBA 4, HBD 1, PSA 61.09, QED 0.48
Compound (SMILES): Oc1ccc(Oc2sc3cc(O)ccc3c2-c2ccc(F)cc2)cc1
InChIKey: UDBMVVLTKJMPCJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor alpha in human MCF7:WS8 cells after 18 hrs by dual luciferase reporter assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 352.39, ALogP 5.91, HBA 4, HBD 2, PSA 49.69, QED 0.48
Compound (SMILES): Oc1ccc2c(-c3ccc(F)cc3)c(Oc3ccc(Cl)cc3)sc2c1
InChIKey: UMEQMTBKQWXBIM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor alpha in human MCF7:WS8 cells after 18 hrs by dual luciferase reporter assay
Measurement: EC50 = 76.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 370.83, ALogP 6.86, HBA 3, HBD 1, PSA 29.46, QED 0.43
Compound (SMILES): Oc1ccc2c(-c3ccc(F)cc3)c(Oc3ccc(F)cc3)sc2c1
InChIKey: YPDFPOWQQMIZDR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor alpha in human MCF7:WS8 cells after 18 hrs by dual luciferase reporter assay
Measurement: EC50 = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 354.38, ALogP 6.34, HBA 3, HBD 1, PSA 29.46, QED 0.46
Compound (SMILES): Oc1ccc2c(-c3ccc(F)cc3)c(Oc3ccc(F)c(F)c3)sc2c1
InChIKey: JJNJEXAKZLBHGG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor alpha in human MCF7:WS8 cells after 18 hrs by dual luciferase reporter assay
Measurement: EC50 = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 372.37, ALogP 6.48, HBA 3, HBD 1, PSA 29.46, QED 0.45
Compound (SMILES): O=C(Cn1ccccc1=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIKey: HSUZTUCBYOJAHK-SGIRGMQISA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as accumulation of cAMP after 30 mins by TR-FRET assay
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 417.51, ALogP 2.88, HBA 5, HBD 3, PSA 83.36, QED 0.55
Compound (SMILES): C[C@@H](C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)n1ncccc1=O
InChIKey: PBXGYXYBIGMVQD-KBABAZTHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as accumulation of cAMP after 30 mins by TR-FRET assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 432.52, ALogP 2.84, HBA 6, HBD 3, PSA 96.25, QED 0.53
Compound (SMILES): C[C@@H](C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1)n1ncccc1=O
InChIKey: KJQNVVRQSWUQHQ-WWTKIRLPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as accumulation of cAMP after 30 mins by TR-FRET assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 433.51, ALogP 2.23, HBA 7, HBD 3, PSA 109.14, QED 0.53
Compound (SMILES): O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)[C@@H]1CCc2cccc(=O)n21
InChIKey: OZXUSBILVIKYQB-GEMTWJNPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as accumulation of cAMP after 30 mins by TR-FRET assay
Measurement: EC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 443.55, ALogP 3.37, HBA 5, HBD 3, PSA 83.36, QED 0.55
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)ccnc2cc1OC
InChIKey: ORRNXRYWGDUDOG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant N-terminal GST-tagged human Met using FLPeptide 2 as substrate after 90 mins by mobility shift assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 518.57, ALogP 4.59, HBA 6, HBD 3, PSA 101.58, QED 0.31
Compound (SMILES): CC1CCN(CCCCC2CCCc3cc(OCCCCCCN4C(=O)c5ccc(N(C)C)cc5C4=O)ccc32)CC1
InChIKey: ISUYGHCIKXNJMF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma 1 receptor in guinea pig brain membrane after 120 mins
Measurement: Ki = 3.61 nM (pChEMBL 8.4399995803833)
Descriptors: MW 573.82, ALogP 7.31, HBA 5, HBD 0, PSA 53.09, QED 0.18
Compound (SMILES): CC1CCN(CCCCc2cccc3cc(OCCCCCCN4C(=O)c5ccc(N(C)C)cc5C4=O)ccc23)CC1
InChIKey: RTSYUWSEYYHQLC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma 1 receptor in guinea pig brain membrane after 120 mins
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 569.79, ALogP 7.2, HBA 5, HBD 0, PSA 53.09, QED 0.15
Compound (SMILES): CN(C)c1ccc2c(c1)C(=O)N(CCCCCCOc1ccc3c(c1)CCCC3CCC(=O)N1CCN(C3CCCCC3)CC1)C2=O
InChIKey: PMADXNIXEGVGGP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma 1 receptor in guinea pig brain membrane after 120 mins
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 642.88, ALogP 6.67, HBA 6, HBD 0, PSA 73.4, QED 0.18
Compound (SMILES): O=C(Cc1ccc(F)c(Cl)c1)Nc1cnc(C(=O)NO)c(O)c1CO
InChIKey: TZBGXYAFPKLYRN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV RNA polymerase
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 369.74, ALogP 1.37, HBA 6, HBD 5, PSA 131.78, QED 0.4
Compound (SMILES): O=C(Nc1cccc(-c2cnc3c(NC(=O)c4cc(Cl)cc(Cl)c4)nccn23)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: FKJSPJLILXPUJZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild-type B-Raf (unknown origin) using MEK1 K97M as substrate preincubated for 90 mins followed by substrate addition measured after 1 hr by fluorescence polarization assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 619.82, ALogP 8.27, HBA 5, HBD 3, PSA 100.42, QED 0.18