lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc(Br)cc2-c2ccc(F)cc2)cc1
InChIKey: JVSUFGDPEPHINB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human COX-2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 411.32, ALogP 5.39, HBA 3, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): C[S+]([O-])c1ccc(-c2ccsc2-c2ccc(F)cc2)cc1
InChIKey: UIHLRZBEUBLOBS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human COX-2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.42, ALogP 4.96, HBA 2, HBD 0, PSA 23.06, QED 0.63
Compound (SMILES): CSc1ccc(-c2ccsc2-c2ccc(F)cc2)cc1
InChIKey: JDMCOHHLESGGIM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human COX-2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.42, ALogP 5.94, HBA 2, HBD 0, PSA 0, QED 0.54
Compound (SMILES): COc1cc(/C=N/Nc2ncnc3c2cnn3-c2ccccc2)ccc1O
InChIKey: AKHRMFAGIBQWDR-LSHDLFTRSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 360.38, ALogP 2.98, HBA 8, HBD 2, PSA 97.45, QED 0.42
Compound (SMILES): OCc1ccc(-c2ccsc2-c2ccc(F)cc2)cc1
InChIKey: CEQHIICDXXLRLM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human COX-2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.36, ALogP 4.71, HBA 2, HBD 1, PSA 20.23, QED 0.74
Compound (SMILES): C(=N/Nc1ncnc2c1cnn2-c1ccccc1)\c1ccncc1
InChIKey: BYTNUXIIMYFFMP-UFFVCSGVSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 315.34, ALogP 2.66, HBA 7, HBD 1, PSA 80.88, QED 0.46
Compound (SMILES): COc1cc(/C=N/Nc2ncnc3c2cnn3C(C)C)ccc1O
InChIKey: ZHJIZOYQFUOCHV-FBCYGCLPSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 326.36, ALogP 2.57, HBA 8, HBD 2, PSA 97.45, QED 0.55
Compound (SMILES): C=CC[C@H](NC(=O)CNS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: RPFURGBTWWNZLG-GRSYGWAWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was evaluated for inhibitory activity against monkey plasma renin.
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 546.73, ALogP 0.44, HBA 7, HBD 5, PSA 157.3, QED 0.19
Compound (SMILES): CC(=O)/C(=N\Nc1ccccc1Cl)N(C)c1cccc(Cl)c1
InChIKey: QVBMDRBKARXBOI-CAPFRKAQSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 336.22, ALogP 4.44, HBA 3, HBD 1, PSA 44.7, QED 0.51
Compound (SMILES): CC(C)C[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: JJYBOQCWUCCRIM-OALUTQOASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme in rabbit lung with hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 425.46, ALogP 3.7, HBA 4, HBD 2, PSA 104.14, QED 0.41
Compound (SMILES): COc1cc2c(OCc3ccc4c(c3)OCO4)ncnc2c(OC)c1OC
InChIKey: PXMYKKBZBXLZHK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cyclic GMP-phosphodiesterase (PDE V) isolated from porcine aorta.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 370.36, ALogP 2.96, HBA 8, HBD 0, PSA 81.16, QED 0.66
Compound (SMILES): CCCCP(=O)(O)O[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: UHGACLDVPATXEG-STQMWFEESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme in rabbit lung with hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 364.38, ALogP 1.56, HBA 5, HBD 3, PSA 130.16, QED 0.37
Compound (SMILES): COc1cc2ncn(Cc3ccc4c(c3)OCO4)c(=O)c2cc1SC
InChIKey: KGGCOOCPFBHLRF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cGMP-phosphodiesterase from porcine aorta
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 356.4, ALogP 2.9, HBA 7, HBD 0, PSA 62.58, QED 0.67
Compound (SMILES): C=CCN1[C@@H]2CC[C@H]1C/C(=C(\c1ccccc1)c1ccc(C(=O)N(CC)CC)cc1)C2
InChIKey: ZCAJUSLEHCCIDZ-HCUXQVBUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 414.59, ALogP 5.78, HBA 2, HBD 0, PSA 23.55, QED 0.54
Compound (SMILES): CCN(CC)C(=O)c1ccc(/C(=C2\C[C@H]3CC[C@@H](C2)N3C)c2ccccc2)cc1
InChIKey: INMXXSMLCGOQDR-LJSCUKOSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 388.56, ALogP 5.23, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2cccc(OC)c2)cc1
InChIKey: BPBXLBMJYVSLOP-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 1.36 nM (pChEMBL 8.869999885559082)
Descriptors: MW 508.71, ALogP 6.85, HBA 3, HBD 0, PSA 32.78, QED 0.32
Compound (SMILES): CC(=O)/C(=N\c1ccccc1)NNc1ccccc1C(F)(F)F
InChIKey: ATZSULXIYQOLPZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki = 2261 nM (pChEMBL 5.650000095367432)
Descriptors: MW 321.3, ALogP 3.94, HBA 3, HBD 2, PSA 53.49, QED 0.51
Compound (SMILES): O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
InChIKey: KJFMBFZCATUALV-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 318.33, ALogP 3.56, HBA 4, HBD 2, PSA 66.76, QED 0.71
Compound (SMILES): COc1cccc(-n2ncc3c(N/N=C/c4ccc(OCCN(C)C)cc4)ncnc32)c1
InChIKey: MKHJVBRHUVFONY-VULFUBBASA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 431.5, ALogP 3.21, HBA 9, HBD 1, PSA 89.69, QED 0.32
Compound (SMILES): COc1cccc(-n2ncc3c(N/N=C/c4ccc(OCc5ccc(F)cc5)cc4)ncnc32)c1
InChIKey: OXAVOCWTVOOXLO-AMVVHIIESA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 468.49, ALogP 4.99, HBA 8, HBD 1, PSA 86.45, QED 0.26
Compound (SMILES): C=CCOc1ccc(/C=N/Nc2ncnc3c2cnn3-c2cccc(OC)c2)cc1
InChIKey: RJZTUXVPJFBVOK-DHRITJCHSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 400.44, ALogP 3.83, HBA 8, HBD 1, PSA 86.45, QED 0.27
Compound (SMILES): COC(=O)C1C(c2cccc(-c3ccccc3)c2)CC2CCC1N2C
InChIKey: GDTWDHOANPFJQI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to dopamine transporter (DAT) in rat forebrain tissue
Measurement: Ki = 9.59 nM (pChEMBL 8.020000457763672)
Descriptors: MW 335.45, ALogP 4.09, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): COc1ccc(C(=O)N(C)CC(=O)O)cc1
InChIKey: GPUGAKRLKAOVTG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against aldose reductase in rat lens
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 223.23, ALogP 0.85, HBA 3, HBD 1, PSA 66.84, QED 0.82
Compound (SMILES): CN(CCOc1ccc(CC(Sc2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: DTUWIOLOUFAJBQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: inhibition of [125I]SB 236636 binding to human PPAR gamma receptor
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 448.54, ALogP 5.13, HBA 6, HBD 1, PSA 75.8, QED 0.34
Compound (SMILES): C=CCOC(=O)Cn1c(C)c(C(=O)OC(C)(C)C)c(C)c1C(=O)OCCC
InChIKey: ZXKWEFBXNBNDSP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: In vitro inhibition of rat metabotropic glutamate receptor 1 in CHO cells using the CDP-DAG accumulation method.
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 379.45, ALogP 3.36, HBA 7, HBD 0, PSA 83.83, QED 0.39
Compound (SMILES): O=C(O)c1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1
InChIKey: RGIVCFXZRQYLBY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cGMP-phosphodiesterase from porcine aorta
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 323.31, ALogP 2.67, HBA 6, HBD 2, PSA 93.57, QED 0.76
Compound (SMILES): O=C(O)[C@@H]1CCCN1C(=O)[C@H](CCc1ccccc1)OP(=O)(O)CCCCc1ccccc1
InChIKey: GSBMRFLWDSNFPK-GOTSBHOMSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme in rabbit lung with hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 473.51, ALogP 4.29, HBA 4, HBD 2, PSA 104.14, QED 0.35
Compound (SMILES): Clc1ccc2c(NCc3ccc4c(c3)OCO4)ncnc2c1
InChIKey: QKTINADOZXCJNN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cGMP-phosphodiesterase from porcine aorta
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 313.74, ALogP 3.62, HBA 5, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): c1ccc2c(NCc3ccc4c(c3)OCO4)ncnc2c1
InChIKey: MLVNLAHRZDXSAM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cGMP-phosphodiesterase from porcine aorta
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 279.3, ALogP 2.97, HBA 5, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): Cc1ccc2c(c1)Oc1ccccc1S2.Cc1cccc2c1Sc1ccccc1O2
InChIKey: PBAWHNJHKMEIAL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: The inhibitory concentration against Monoamine oxidase A
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 428.58
Compound (SMILES): CCOC(=O)CCCOC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: OSZVDUKYZCECKO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Tested for 50 % inhibitory concentration against mouse soluble epoxide hydrolase (sEH)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 394.51, ALogP 2.92, HBA 5, HBD 2, PSA 93.73, QED 0.44
Compound (SMILES): CCOC(=O)CCOC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: AVNGZQIVLFUGFT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Tested for 50 % inhibitory concentration against mouse soluble epoxide hydrolase (sEH)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 380.49, ALogP 2.53, HBA 5, HBD 2, PSA 93.73, QED 0.47
Compound (SMILES): CCOC(=O)COC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: GUVIYXHDBVMZJB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Tested for 50 % inhibitory concentration against mouse soluble epoxide hydrolase (sEH)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 366.46, ALogP 2.14, HBA 5, HBD 2, PSA 93.73, QED 0.51
Compound (SMILES): COc1cccc(-n2ncc3c(N/N=C/c4ccc(O)cc4)ncnc32)c1
InChIKey: MDLZWIWHWMIJAI-LSHDLFTRSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 360.38, ALogP 2.98, HBA 8, HBD 2, PSA 97.45, QED 0.42
Compound (SMILES): CN(CC(=O)O)C(=O)c1ccc(F)cc1
InChIKey: YSKWGOCVDOEFKF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against aldose reductase in rat lens
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 211.19, ALogP 0.98, HBA 2, HBD 1, PSA 57.61, QED 0.81
Compound (SMILES): CN(CC(=O)O)C(=O)c1ccc(N)cc1
InChIKey: JFMGOHROHUXRDR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against aldose reductase in rat lens
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 208.22, ALogP 0.43, HBA 3, HBD 2, PSA 83.63, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)N(C)CC(=O)O)cc1
InChIKey: WKEPQHRTXMIHLM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against aldose reductase in rat lens
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 207.23, ALogP 1.15, HBA 2, HBD 1, PSA 57.61, QED 0.81
Compound (SMILES): O[C@H](COCCCc1ccccc1)[C@H]1CCCCN1
InChIKey: PAWPHGFYSPEYBZ-HZPDHXFCSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor activation measured by isoprenaline-induced positive inotropic effect in guinea pig left atrium
Measurement: Kd = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 263.38, ALogP 2.14, HBA 3, HBD 2, PSA 41.49, QED 0.74
Compound (SMILES): CSc1cccc(N/C(=N/Nc2ccccc2Cl)C(C)=O)c1
InChIKey: UPCBVASPAPILKT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.84, ALogP 4.49, HBA 4, HBD 2, PSA 53.49, QED 0.37
Compound (SMILES): COc1ccc2c(c1)S(=O)(=O)c1ccccc1O2
InChIKey: JRVMEXROBIHYGZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 262.29, ALogP 2.63, HBA 4, HBD 0, PSA 52.6, QED 0.68
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)NC(CO)(CO)CO)C(C)C)C(=O)NCc1cccc[n+]1[O-]
InChIKey: MLWGQBSRGOGMDI-FPOVYNMLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human renin by radio-immuno assay of angiotensin I (ANG I)
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 993.22, ALogP 0.43, HBA 12, HBD 10, PSA 305.59, QED 0.04
Compound (SMILES): OCc1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1
InChIKey: KHEDDQOJHSWVHB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cGMP-phosphodiesterase from porcine aorta
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 309.32, ALogP 2.46, HBA 6, HBD 2, PSA 76.5, QED 0.77
Compound (SMILES): NCCCC[C@H](OP(=O)(O)CCCCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: DPXYLYXGZNZHRN-PMACEKPBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme in rabbit lung with hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 454.5, ALogP 3.17, HBA 5, HBD 3, PSA 130.16, QED 0.29
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2cccnc2)cc1)c1cnc2ccccc2c1
InChIKey: HOOJNACMGWJRMJ-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Evaluated for its agonist activity against human Beta-3 adrenergic receptor
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 478.57, ALogP 3, HBA 7, HBD 3, PSA 113.44, QED 0.28
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2cccnc2)cc1)c1ccccc1
InChIKey: VNQDFZASGRYFMC-FQEVSTJZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Evaluated for its agonist activity against human Beta-3 adrenergic receptor
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 427.53, ALogP 2.45, HBA 6, HBD 3, PSA 100.55, QED 0.41
Compound (SMILES): C[C@H](NP(=O)(O)CCCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: PNSSUQNKHFUKLM-HOCLYGCPSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme in rabbit lung with hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 382.4, ALogP 2.25, HBA 3, HBD 3, PSA 106.94, QED 0.45
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2[nH]cnc2C)c2ccccc2)cc1
InChIKey: YNBLCYZCPQPQHP-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards opioid receptor delta 1
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 440.59, ALogP 5.1, HBA 3, HBD 2, PSA 61.02, QED 0.56
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2c[nH]c3ccccc23)c2ccccc2)cc1
InChIKey: TVUYZZMARYWDLN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards opioid receptor delta 1
Measurement: Ki = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 489.66, ALogP 6.59, HBA 2, HBD 2, PSA 48.13, QED 0.31
Compound (SMILES): CC(=O)/C(=N\Nc1ccccc1C(F)(F)F)Nc1cccc(Cl)c1
InChIKey: VTFYQYRUDITRJR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 355.75, ALogP 4.79, HBA 3, HBD 2, PSA 53.49, QED 0.47
Compound (SMILES): CC(=O)/C(=N\Nc1ccccc1)Nc1cccc(Cl)c1
InChIKey: LQXQJSMKUNUOJO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 287.75, ALogP 3.77, HBA 3, HBD 2, PSA 53.49, QED 0.51
Compound (SMILES): COC(C)c1cccc2c1S(=O)(=O)c1ccccc1O2
InChIKey: QKZWCEOBPNTWFL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 290.34, ALogP 3.33, HBA 4, HBD 0, PSA 52.6, QED 0.73
Compound (SMILES): C(=N/Nc1ncnc2c1cnn2-c1ccncc1)\c1ccncc1
InChIKey: WAHXVGFYFFAZMC-ZVBGSRNCSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 316.33, ALogP 2.05, HBA 8, HBD 1, PSA 93.77, QED 0.46
Compound (SMILES): CCOC(=O)Cc1ccc(OC(=O)CCCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: UWAQYVMBBMJVFB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Tested for 50 % inhibitory concentration against mouse soluble epoxide hydrolase (sEH)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 442.56, ALogP 3.75, HBA 5, HBD 2, PSA 93.73, QED 0.35
Compound (SMILES): CCC(=O)N1C2CC[C@H]1[C@@H]1CCC2N1C/C=C/c1cccc([N+](=O)[O-])c1
InChIKey: INFKZIOTOKLFCP-SOYVZNEKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to rat brain homogenat Opioid receptor mu 1
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 355.44, ALogP 3.22, HBA 4, HBD 0, PSA 66.69, QED 0.6
Compound (SMILES): Cc1cccc(OC[C@@H](O)[C@@H]2CCCCN2)c1
InChIKey: PMIQTCHQVGVLMI-UONOGXRCSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor activation measured by isoprenaline-induced positive inotropic effect in guinea pig left atrium
Measurement: Kd = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 235.33, ALogP 1.88, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): CC(C)NCC(O)COc1ccc2ccccc2c1
InChIKey: PIANUSMCKHEMFQ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor activation measured by isoprenaline-induced positive inotropic effect in guinea pig left atrium
Measurement: Kd = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 259.35, ALogP 2.58, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccc(Br)c3cccc1c23.O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2cccc3c(Br)ccc1c23
InChIKey: FPFVBDKCVDPTON-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: In vitro inhibition of Lactobacillus casei Thymidylate synthase.
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 894.57
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCN
InChIKey: PTCWENKLPOSESI-QKDODKLFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against thrombin with 10 uM substrate s-2238 (D-Phe-Pip-Arg-pNA)
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 552.72, ALogP 2.66, HBA 6, HBD 4, PSA 139.62, QED 0.18
Compound (SMILES): O[C@H](COc1ccc2ccccc2c1)[C@@H]1CCCCN1
InChIKey: MJYNIIZCJHUPFT-DLBZAZTESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor activation measured by isoprenaline-induced positive inotropic effect in guinea pig left atrium
Measurement: Kd = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 271.36, ALogP 2.72, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): NCCCC[C@H](OP(=O)(O)CCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: GMRVUZRLSFXTKV-ROUUACIJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme in rabbit lung with hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 426.45, ALogP 2.39, HBA 5, HBD 3, PSA 130.16, QED 0.35
Compound (SMILES): C[N+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CC[N+]4(C)CCCCC4CO)cc2C3=O)CCCCC1CO
InChIKey: UJPCRPPFJQKEOW-UHFFFAOYSA-P
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory concentration against human telomerase.
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 606.76, ALogP 3.1, HBA 6, HBD 4, PSA 132.8, QED 0.26
Compound (SMILES): CCOC(=O)c1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1
InChIKey: MQMLSCZNCLYVPY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cGMP-phosphodiesterase from porcine aorta
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 351.36, ALogP 3.15, HBA 7, HBD 1, PSA 82.57, QED 0.71
Compound (SMILES): O=c1c2ccc(Cl)cc2ncn1Cc1ccc2c(c1)OCO2
InChIKey: NLHNPDNGRZRUAT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cGMP-phosphodiesterase from porcine aorta
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 314.73, ALogP 2.83, HBA 5, HBD 0, PSA 53.35, QED 0.73
Compound (SMILES): COc1ccc(OC[C@@H](O)CNCCc2ccc(NS(=O)(=O)c3ccc(I)cc3)cc2)cc1
InChIKey: JZTRKWPPNAMGBV-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Evaluated for Adenylyl cyclase activation as % of the maximal stimulation with isoproterenol at 100 nM
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 582.46, ALogP 3.67, HBA 6, HBD 3, PSA 96.89, QED 0.22
Compound (SMILES): CC(=O)/C(=N\Nc1ccccc1[N+](=O)[O-])N(C)c1cccc(Cl)c1
InChIKey: SWIKAIVHJIIXKJ-KNTRCKAVSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 346.77, ALogP 3.7, HBA 5, HBD 1, PSA 87.84, QED 0.39
Compound (SMILES): C(/C=C/c1ccc2c(c1)OCO2)=C\CN1CCCCC1
InChIKey: WSPMSRHCKZFXOA-YYPVUZKKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in Sprague-Dawley rat brain homogenate using kynuramine as substrate preincubated for 10 mins measured by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.36, ALogP 3.47, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): CC(=O)/C(=N\Nc1ccccc1)N(C)c1cccc(Cl)c1
InChIKey: MWGLNAOZGYECAW-KNTRCKAVSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 301.78, ALogP 3.79, HBA 3, HBD 1, PSA 44.7, QED 0.53
Compound (SMILES): COc1cccc(-n2ncc3c(N/N=C/c4ccc(F)c(F)c4)ncnc32)c1
InChIKey: OKMSNVKYMLHXCO-PGGKNCGUSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 380.36, ALogP 3.55, HBA 7, HBD 1, PSA 77.22, QED 0.42
Compound (SMILES): C(=N/Nc1ncnc2c1cnn2-c1cccnc1)\c1ccncc1
InChIKey: ZJVMENXLSHCMFV-ODCIPOBUSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 316.33, ALogP 2.05, HBA 8, HBD 1, PSA 93.77, QED 0.46
Compound (SMILES): C(=N/Nc1ncnc2c1cnn2-c1ccccn1)\c1ccncc1
InChIKey: KQBDDQCIJKJHMD-ZVBGSRNCSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 316.33, ALogP 2.05, HBA 8, HBD 1, PSA 93.77, QED 0.46
Compound (SMILES): COc1ccc(C(=O)N(CC(=O)O)c2ccccc2)cc1
InChIKey: YXOMDTSKSHROSK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against aldose reductase in rat lens
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 285.3, ALogP 2.43, HBA 3, HBD 1, PSA 66.84, QED 0.92
Compound (SMILES): O[C@H](COc1ccccc1)[C@@H]1CCCCN1
InChIKey: XYXMJNFELPKDTE-QWHCGFSZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor activation measured by isoprenaline-induced positive inotropic effect in guinea pig left atrium
Measurement: Kd > 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 221.3, ALogP 1.57, HBA 3, HBD 2, PSA 41.49, QED 0.81
Compound (SMILES): O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccc([N+](=O)[O-])c3cccc1c23
InChIKey: FLWABCQDXUKNQY-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: In vitro inhibition of Lactobacillus casei Thymidylate synthase.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 413.39, ALogP 4.62, HBA 6, HBD 2, PSA 109.9, QED 0.29
Compound (SMILES): CC(=O)/C(=N\c1cccc(C)c1)NNc1ccccc1
InChIKey: VEOLWTKDJQXIEO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki = 4708 nM (pChEMBL 5.329999923706055)
Descriptors: MW 267.33, ALogP 3.23, HBA 3, HBD 2, PSA 53.49, QED 0.51
Compound (SMILES): CC(=O)/C(=N\c1ccc(Cl)cc1)NNc1ccccc1
InChIKey: BZKQWUBRZZHTBR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 287.75, ALogP 3.58, HBA 3, HBD 2, PSA 53.49, QED 0.51
Compound (SMILES): COc1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1
InChIKey: GZQGUYVURISNFJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cGMP-phosphodiesterase from porcine aorta
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 309.32, ALogP 2.98, HBA 6, HBD 1, PSA 65.5, QED 0.8
Compound (SMILES): NCCCC[C@H](OP(=O)(O)CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: FYHSPUWZHBFRDR-IRXDYDNUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme in rabbit lung with hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 412.42, ALogP 2, HBA 5, HBD 3, PSA 130.16, QED 0.37
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)C2CCNCC2)cc1
InChIKey: AWAZHWFNXWUHIQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 351.49, ALogP 4.06, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
InChIKey: UYNVMODNBIQBMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Compound was tested for the binding affinity against 5-hydroxytryptamine 2 receptor by using [3H]ketanserin as radioligand
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 325.45, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): COC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: ZHGXICWKWFWBKM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Tested for 50 % inhibitory concentration against mouse soluble epoxide hydrolase (sEH)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 294.4, ALogP 2.21, HBA 3, HBD 2, PSA 67.43, QED 0.6
Compound (SMILES): O=C(O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: NJUKVGCFDZUOHB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Tested for 50 % inhibitory concentration against mouse soluble epoxide hydrolase (sEH)
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 280.37, ALogP 2.12, HBA 2, HBD 3, PSA 78.43, QED 0.67
Compound (SMILES): CCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: KDYRDODPBAFNHJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibitory concentration against human soluble epoxide hydrolase (sEH) at 0.24 uM
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 334.55, ALogP 5.4, HBA 1, HBD 2, PSA 41.13, QED 0.52
Compound (SMILES): O=C(O)CN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIKey: NZOWEJGMZYPDQD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against aldose reductase in rat lens
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 300.27, ALogP 2.33, HBA 4, HBD 1, PSA 100.75, QED 0.67
Compound (SMILES): O=C(O)CN(C(=O)c1ccc(F)cc1)c1ccccc1
InChIKey: QTZYKSIMQPUUHJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against aldose reductase in rat lens
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 273.26, ALogP 2.56, HBA 2, HBD 1, PSA 57.61, QED 0.93
Compound (SMILES): Nc1ccc(C(=O)N(CC(=O)O)c2ccccc2)cc1
InChIKey: UILTZXZXDJZDCX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against aldose reductase in rat lens
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 270.29, ALogP 2, HBA 3, HBD 2, PSA 83.63, QED 0.83
Compound (SMILES): O[C@H](COc1ccccc1)[C@H]1CCCCN1
InChIKey: XYXMJNFELPKDTE-CHWSQXEVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor activation measured by isoprenaline-induced positive inotropic effect in guinea pig left atrium
Measurement: Kd > 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 221.3, ALogP 1.57, HBA 3, HBD 2, PSA 41.49, QED 0.81
Compound (SMILES): Cc1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1
InChIKey: KHAHXYWRUZANRS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cGMP-phosphodiesterase from porcine aorta
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 293.33, ALogP 3.28, HBA 5, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): CCC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)N1CC[C@](CCC)(NCCCC2CCCCC2)C1=O
InChIKey: UIIXBVIBMYKPTA-WCYRKSIYSA-N
Target: MHC class II (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6MGC4
Assay: Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purified DRB1*0101
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 478.72, ALogP 3.89, HBA 4, HBD 3, PSA 104.53, QED 0.31
Compound (SMILES): COc1ccccc1CN[C@H]1CCCN(CC(N)=O)[C@H]1c1ccccc1
InChIKey: HXKICKCHXGVWDV-RXVVDRJESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]- Substance P from human Neurokinin 1 (hNK1) receptor expressed in CHO cells
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 353.47, ALogP 2.48, HBA 4, HBD 2, PSA 67.59, QED 0.8
Compound (SMILES): CC(C)S(=O)(=O)N[C@@H]1CCC[C@@H]1c1ccc(F)c(F)c1
InChIKey: CFLBYBUTZHUPDT-BXUZGUMPSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Potentiation of responses mediated by 100 uM L-glutamate in transfected HEK293 cells expressing human homomeric iGluR4 flip receptors.
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 303.37, ALogP 2.93, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): CC(C)S(=O)(=O)N[C@@H]1CCC[C@@H]1c1cccc(F)c1
InChIKey: FICTUDUWXVYNJJ-ZIAGYGMSSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Potentiation of responses mediated by 100 uM L-glutamate in transfected HEK293 cells expressing human homomeric iGluR4 flip receptors.
Measurement: EC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 285.38, ALogP 2.79, HBA 2, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): C/C(=N\C12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
InChIKey: MUPHPNVOYHVQLZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: The compound was evaluated for binding affinity against sigma opioid receptor using [3H]DTG radioligand in guinea pig membranes
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 326.53, ALogP 4.93, HBA 1, HBD 1, PSA 24.39, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN=C(N)N)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)c1nccs1
InChIKey: YVAMEIZCNLFMMR-KJNQLLBQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against thrombin was determined
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 627.86, ALogP 2.94, HBA 7, HBD 6, PSA 184.82, QED 0.09
Compound (SMILES): CCCCCCCCCCNC(=O)NC1CCCCC1
InChIKey: LPXYBLIRYGCMPQ-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Activity Assay: The invention also provide methods for assaying for epoxide hydrolase activity as diagnostic assay to identify individuals at increased risk for hypertension and/or those that would benefit from the therapeutic methods of the invention. Any of a number of standard assays for determining epoxide hydrolase activity can be used. For example, suitable assays are described in Gill, et al., Anal Biochem 131, 273-282 (1983); and Borhan, et al., Analytical Biochemistry 231, 188-200 (1995)). Suitable in vitro assays are described in Zeldin et al. J Biol. Chem. 268:6402-6407 (1993). Suitable in vivo assays are described in Zeldin et al. Arch Biochem Biophys 330:87-96 (1996). Assays for epoxide hydrolase using both putative natural substrates and surrogate substrates have been reviewed (see, Hammock, et al. In: Methods in Enzymology, Volume III, Steroids and Isoprenoids, Part B, (Law, J. H. and H. C. Rilling, eds. 1985), Academic Press, Orlando, Fla., pp. 303-311).
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 282.47, ALogP 4.76, HBA 1, HBD 2, PSA 41.13, QED 0.56
Compound (SMILES): COC(=O)C(Oc1nc(OC)cc(OC)n1)C(C)(Oc1ccc(C(C)C)cc1)c1ccccc1
InChIKey: GJGNTDZVUULBFL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor by measuring its ability to displace [125I]ET1 from CHO cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 466.53, ALogP 4.53, HBA 8, HBD 0, PSA 89, QED 0.4
Compound (SMILES): CCC(=O)N1C2CC[C@H]1[C@@H]1CCC2N1C/C=C/c1cccc2ccccc12
InChIKey: RLLOCRZIVJPXPL-GWBRFRIZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to rat brain homogenat Opioid receptor mu 1
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 360.5, ALogP 4.47, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): Cc1ccc(OC[C@@H](O)[C@H]2CCCCN2)cc1
InChIKey: XEHSYSYFUMPVBX-ZIAGYGMSSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor activation measured by isoprenaline-induced positive inotropic effect in guinea pig left atrium
Measurement: Kd > 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 235.33, ALogP 1.88, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): Cc1ccc(OCC(O)CNC(C)C)cc1
InChIKey: MJXGIIVJTPVZCW-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor activation measured by isoprenaline-induced positive inotropic effect in guinea pig left atrium
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 223.32, ALogP 1.73, HBA 3, HBD 2, PSA 41.49, QED 0.77
Compound (SMILES): Cc1cccc(OC[C@@H](O)[C@H]2CCCCN2)c1
InChIKey: PMIQTCHQVGVLMI-ZIAGYGMSSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor activation measured by isoprenaline-induced positive inotropic effect in guinea pig left atrium
Measurement: Kd > 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 235.33, ALogP 1.88, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): C=CC[C@H](NC(=O)CNS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CC=C(c2ccccc2)CC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: ZXLWZNOOPSOVOA-FTOZNQQUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was evaluated for inhibitory activity against monkey plasma renin.
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 620.81, ALogP 1.74, HBA 7, HBD 5, PSA 157.3, QED 0.18
Compound (SMILES): CC(=O)/C(=N\c1cccc(F)c1)NNc1ccccc1C
InChIKey: GXXUKQCMZODZOL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 285.32, ALogP 3.37, HBA 3, HBD 2, PSA 53.49, QED 0.51
Compound (SMILES): CC(=O)/C(=N\Nc1ccccc1)Oc1cccc(Cl)c1
InChIKey: VCWZRKFYEPRECL-OBGWFSINSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.73, ALogP 3.73, HBA 4, HBD 1, PSA 50.69, QED 0.53
Compound (SMILES): NCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: ITNUZYYBHUXMIK-ROUUACIJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme in rabbit lung with hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 426.45, ALogP 2.39, HBA 5, HBD 3, PSA 130.16, QED 0.35
Compound (SMILES): COc1cccc2c(C(=O)NC(c3ccccc3)c3ccccn3)nn(CCN3CCOCC3)c12
InChIKey: LFFHJYBWSPYGOB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against human cannabinoid receptor 2 in chinese hamster ovary cells using WIN-55212-2 mesylate[57-3H]
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 471.56, ALogP 3.29, HBA 7, HBD 1, PSA 81.51, QED 0.42
Compound (SMILES): Nc1nc(N)c(CCCNc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s2)c(O)n1
InChIKey: XZEOVCAIZUBENT-VIFPVBQESA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Ability to inhibit glycinamide ribonucleotide transformylase (GAR-Tfase) in vitro, using hog liver with (6R)-10-formyl-FH4 as cofactor
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 438.47, ALogP 0.5, HBA 10, HBD 7, PSA 213.78, QED 0.24
Compound (SMILES): CCCCC(C)CP(=O)(O)O[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: MTIIPEWHMHPWME-YVZMLIKISA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme in rabbit lung with hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 406.46, ALogP 2.59, HBA 5, HBD 3, PSA 130.16, QED 0.32
Compound (SMILES): CN(C)C(=O)CN1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1
InChIKey: OAHRZWRIQLQPSK-UNMCSNQZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]- Substance P from human Neurokinin 1 (hNK1) receptor expressed in CHO cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 488.47, ALogP 5.53, HBA 3, HBD 0, PSA 32.78, QED 0.5
Compound (SMILES): CNC(=O)CN1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1
InChIKey: GKEUZANIGWBYHK-FPOVZHCZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]- Substance P from human Neurokinin 1 (hNK1) receptor expressed in CHO cells
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 474.45, ALogP 5.19, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): NC(=O)CCCN1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1
InChIKey: GRZUTNXIIUWUSF-UNMCSNQZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]- Substance P from human Neurokinin 1 (hNK1) receptor expressed in CHO cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 488.47, ALogP 5.71, HBA 3, HBD 1, PSA 55.56, QED 0.48
Compound (SMILES): CC(C)S(=O)(=O)N[C@@H]1CCC[C@@H]1c1ccc(Cl)cc1
InChIKey: HWBOIASHMSQVLM-ZIAGYGMSSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Potentiation of responses mediated by 100 uM L-glutamate in transfected HEK293 cells expressing human homomeric iGluR4 flip receptors.
Measurement: EC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 301.84, ALogP 3.3, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): O=C(NC1CC1)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2ccccc2)cc1
InChIKey: YMQACKZEUSPSTE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards opioid receptor delta 1
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 462.64, ALogP 6.25, HBA 2, HBD 1, PSA 32.34, QED 0.45
Compound (SMILES): COc1cc(OC)c2ncnc(NCc3ccc4c(c3)OCO4)c2c1
InChIKey: OSKUZWKBJAUIEL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cGMP-phosphodiesterase from porcine aorta
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 339.35, ALogP 2.99, HBA 7, HBD 1, PSA 74.73, QED 0.77
Compound (SMILES): COc1cc2ncnc(NCc3ccc4c(c3)OCO4)c2cc1OC
InChIKey: KKKDUDNNZMEMBD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.35, ALogP 2.99, HBA 7, HBD 1, PSA 74.73, QED 0.77
Compound (SMILES): CC(=O)/C(=N\c1ccc(Cl)cc1)NNc1ccccc1C
InChIKey: CCFWUVMJLBONJQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki = 1832 nM (pChEMBL 5.739999771118164)
Descriptors: MW 301.78, ALogP 3.88, HBA 3, HBD 2, PSA 53.49, QED 0.51
Compound (SMILES): CC(=O)/C(=N\Nc1ccccc1C)Nc1cccc(Cl)c1
InChIKey: JMWCVGYXUWMQNN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 301.78, ALogP 4.07, HBA 3, HBD 2, PSA 53.49, QED 0.51
Compound (SMILES): CC(=O)/C(=N\c1ccccc1Cl)NNc1ccccc1C
InChIKey: AKKQCLGXWONYPW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 301.78, ALogP 3.88, HBA 3, HBD 2, PSA 53.49, QED 0.51
Compound (SMILES): CC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1O2
InChIKey: JTPPWGYSPSGKBR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 274.3, ALogP 2.83, HBA 4, HBD 0, PSA 60.44, QED 0.64