lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cccc(-c2cnc3c(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)nccn23)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: SOJZMBOWRWJKBH-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 686.92, ALogP 9, HBA 5, HBD 3, PSA 100.42, QED 0.16
Compound (SMILES): O=C(Nc1cccc(-c2cnc3c(NC(=O)c4ccc(F)c(C(F)(F)F)c4)nccn23)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: IRLSPFFMFJRFCW-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 636.92, ALogP 8.12, HBA 5, HBD 3, PSA 100.42, QED 0.17
Compound (SMILES): Nc1ccc(CC(=O)Nc2cccc3c2C(=O)c2c-3n[nH]c2-c2ccc(O)cc2)cc1
InChIKey: NIGZPNRQLRUEKZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 410.43, ALogP 3.76, HBA 5, HBD 4, PSA 121.1, QED 0.34
Compound (SMILES): NC(=O)C(=O)NNC(=O)Nc1cccc2c1C(=O)c1c-2n[nH]c1-c1ccc(O)cc1
InChIKey: MEMAKQQENDHEAV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 406.36, ALogP 0.63, HBA 6, HBD 6, PSA 179.3, QED 0.21
Compound (SMILES): O=C(NNC(=O)c1ccccc1O)Nc1cccc2c1C(=O)c1c-2n[nH]c1-c1ccc(O)cc1
InChIKey: UVNIRRZVYICNNJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 455.43, ALogP 3.17, HBA 6, HBD 6, PSA 156.44, QED 0.23
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCN(Cc2cc(O)cc(O)c2)CC1
InChIKey: HWPGRFRXZNLZEX-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P97926
Assay: Agonist activity at recombinant mouse OTR expressed in CHO-K1 cells assessed as induction of Ca2+ mobilization after overnight incubation by FLIPR assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 581.68, ALogP 4.07, HBA 8, HBD 4, PSA 126.2, QED 0.28
Compound (SMILES): COc1cc(CN2CCN(C(=O)NCc3ccc(C(=O)N4Cc5cnn(C)c5Nc5ccccc54)cc3C)CC2)cc(OC)c1
InChIKey: GKUYUWKWQGAJPA-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in HEK293 cells assessed as increase in IP1 accumulation preincubated for 1 hr followed by addition of Ab-Cryptate and IP1-d2 by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 609.73, ALogP 4.68, HBA 8, HBD 2, PSA 104.2, QED 0.31
Compound (SMILES): Cn1ncc2c1Nc1ccccc1N(C(=O)CCCCN1CCN(Cc3cc(O)cc(O)c3)CC1)C2
InChIKey: XLKQPUKMAZZKTF-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in HEK293 cells assessed as increase in IP1 accumulation preincubated for 1 hr followed by addition of Ab-Cryptate and IP1-d2 by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.61, ALogP 3.41, HBA 8, HBD 3, PSA 97.1, QED 0.44
Compound (SMILES): Cn1ncc2c1Nc1ccccc1N(C(=O)CCCCCN1CCN(Cc3cc(O)cc(O)c3)CC1)C2
InChIKey: HRENYLUIHAWKOD-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in HEK293 cells assessed as increase in IP1 accumulation preincubated for 1 hr followed by addition of Ab-Cryptate and IP1-d2 by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.64, ALogP 3.8, HBA 8, HBD 3, PSA 97.1, QED 0.4
Compound (SMILES): Cn1ncc2c1Nc1ccccc1N(C(=O)CCCCCCN1CCN(Cc3cc(O)cc(O)c3)CC1)C2
InChIKey: UUHHPKDLEFNZAP-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in HEK293 cells assessed as increase in IP1 accumulation preincubated for 1 hr followed by addition of Ab-Cryptate and IP1-d2 by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.66, ALogP 4.19, HBA 8, HBD 3, PSA 97.1, QED 0.37
Compound (SMILES): Cn1ncc2c1Nc1ccccc1N(C(=O)CCCCCCCN1CCN(Cc3cc(O)cc(O)c3)CC1)C2
InChIKey: PBYCSFCOYVZDBM-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in HEK293 cells assessed as increase in IP1 accumulation preincubated for 1 hr followed by addition of Ab-Cryptate and IP1-d2 by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.69, ALogP 4.58, HBA 8, HBD 3, PSA 97.1, QED 0.33
Compound (SMILES): COc1cc(CN2CCN(CCCCC(=O)N3Cc4cnn(C)c4Nc4ccccc43)CC2)cc(OC)c1
InChIKey: IGOVDAPJIXBKMU-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-oxytocin from human oxytocin receptor expressed in HEK293 cells after 90 mins by microbeta 2 microplate reader analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 518.66, ALogP 4.02, HBA 8, HBD 1, PSA 75.1, QED 0.43
Compound (SMILES): COc1cc(CN2CCN(CCCCCC(=O)N3Cc4cnn(C)c4Nc4ccccc43)CC2)cc(OC)c1
InChIKey: FWHCOVUYSHAHBM-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-oxytocin from human oxytocin receptor expressed in HEK293 cells after 90 mins by microbeta 2 microplate reader analysis
Measurement: Ki = 7452 nM (pChEMBL 5.130000114440918)
Descriptors: MW 532.69, ALogP 4.41, HBA 8, HBD 1, PSA 75.1, QED 0.39
Compound (SMILES): COc1cc(CN2CCN(CCCCCCC(=O)N3Cc4cnn(C)c4Nc4ccccc43)CC2)cc(OC)c1
InChIKey: JMDBRPIWAAFYSL-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-oxytocin from human oxytocin receptor expressed in HEK293 cells after 90 mins by microbeta 2 microplate reader analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 546.72, ALogP 4.8, HBA 8, HBD 1, PSA 75.1, QED 0.35
Compound (SMILES): COc1cc(CN2CCN(CCCCCCCC(=O)N3Cc4cnn(C)c4Nc4ccccc43)CC2)cc(OC)c1
InChIKey: DRWATOKSPFWENI-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-oxytocin from human oxytocin receptor expressed in HEK293 cells after 90 mins by microbeta 2 microplate reader analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 560.74, ALogP 5.19, HBA 8, HBD 1, PSA 75.1, QED 0.31
Compound (SMILES): CN1CCC=C(c2ccc(CN(C)Cc3ccc(Cl)cc3)cc2)C1
InChIKey: YXFLCSMNZHAHIV-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human OSC expressed in recombinant Saccharomyces cerevisiae SMY8 using [14C]-(3S)-2,3-oxidosqualene as substrate
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 340.9, ALogP 4.69, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): CN1CCC=C(c2ccc(CN(C)C/C=C/c3ccccc3)cc2)C1
InChIKey: RLRHEFYKAJNXAZ-UXBLZVDNSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human OSC expressed in recombinant Saccharomyces cerevisiae SMY8 using [14C]-(3S)-2,3-oxidosqualene as substrate
Measurement: IC50 = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 332.49, ALogP 4.55, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): CN1CCC=C(c2ccc(CN(C)Cc3ccc4ccccc4c3)cc2)C1
InChIKey: DYOSPPCRDYBBAY-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human OSC expressed in recombinant Saccharomyces cerevisiae SMY8 using [14C]-(3S)-2,3-oxidosqualene as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.51, ALogP 5.19, HBA 2, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): CN(Cc1ccc(Cl)cc1)Cc1ccc(C2CCCN(C)C2)cc1
InChIKey: FALRJKCCKLBHAX-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human OSC expressed in recombinant Saccharomyces cerevisiae SMY8 using [14C]-(3S)-2,3-oxidosqualene as substrate
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 342.91, ALogP 4.78, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): CN(C/C=C/c1ccccc1)Cc1ccc(C2CCCN(C)C2)cc1
InChIKey: SIODGOMWUPVNAX-UXBLZVDNSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human OSC expressed in recombinant Saccharomyces cerevisiae SMY8 using [14C]-(3S)-2,3-oxidosqualene as substrate
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 334.51, ALogP 4.64, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): CN(Cc1ccc(C2CCCN(C)C2)cc1)Cc1ccc2ccccc2c1
InChIKey: ANABIVQFGRNDFM-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human OSC expressed in recombinant Saccharomyces cerevisiae SMY8 using [14C]-(3S)-2,3-oxidosqualene as substrate
Measurement: IC50 = 8510 nM (pChEMBL 5.070000171661377)
Descriptors: MW 358.53, ALogP 5.28, HBA 2, HBD 0, PSA 6.48, QED 0.61
Compound (SMILES): CN1CCCC(c2ccc3c(c2)CCC3N(C)Cc2ccc(Cl)cc2)C1
InChIKey: UOBRTKRGDGOYCS-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human OSC expressed in recombinant Saccharomyces cerevisiae SMY8 using [14C]-(3S)-2,3-oxidosqualene as substrate
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 368.95, ALogP 5.27, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): CN1CCC(c2ccc(CN(C)Cc3ccc(Cl)cc3)cc2)CC1
InChIKey: IFDGQFUYOOYEGE-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human OSC expressed in recombinant Saccharomyces cerevisiae SMY8 using [14C]-(3S)-2,3-oxidosqualene as substrate
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 342.91, ALogP 4.78, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): COc1cc2c(CCNC(C)=O)c[nH]c2cn1
InChIKey: GBAPPNMHYKMULQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]2-Iodomelatonin from human MT1 receptor expressed in HEK293 cells after 120 mins by radioligand competition assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 233.27, ALogP 1.25, HBA 3, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): COc1cc2c(CCNC(C)=O)coc2cn1
InChIKey: ILPPWMMCKLSOPG-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]2-Iodomelatonin from human MT1 receptor expressed in HEK293 cells after 120 mins by radioligand competition assay
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 234.25, ALogP 1.51, HBA 4, HBD 1, PSA 64.36, QED 0.87
Compound (SMILES): COc1ccc2occ(CCNC(C)=O)c2n1
InChIKey: LYZYGPCQJXQOQO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]2-Iodomelatonin from human MT1 receptor expressed in HEK293 cells after 120 mins by radioligand competition assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 234.25, ALogP 1.51, HBA 4, HBD 1, PSA 64.36, QED 0.87
Compound (SMILES): COc1ccc2oc(I)c(CCNC(C)=O)c2n1
InChIKey: NWBKUGRLWVNDFE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]2-Iodomelatonin from human MT1 receptor expressed in HEK293 cells after 120 mins by radioligand competition assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 360.15, ALogP 2.12, HBA 4, HBD 1, PSA 64.36, QED 0.85
Compound (SMILES): COc1ccc2oc(-c3ccccc3)c(CCNC(C)=O)c2n1
InChIKey: LZQVDDXJOZFBFA-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]2-Iodomelatonin from human MT1 receptor expressed in HEK293 cells after 120 mins by radioligand competition assay
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 310.35, ALogP 3.18, HBA 4, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): COc1ccc2oc(-c3ccc(F)cc3)c(CCNC(C)=O)c2n1
InChIKey: DBWMADAOVYOMFM-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]2-Iodomelatonin from human MT1 receptor expressed in HEK293 cells after 120 mins by radioligand competition assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 328.34, ALogP 3.32, HBA 4, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): COc1ccc2oc(-c3c(C)cccc3C)c(CCNC(C)=O)c2n1
InChIKey: LBONVZKKEXRKAB-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]2-Iodomelatonin from human MT1 receptor expressed in HEK293 cells after 120 mins by radioligand competition assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 338.41, ALogP 3.8, HBA 4, HBD 1, PSA 64.36, QED 0.77
Compound (SMILES): COc1ccc2oc(-c3cccc4ccccc34)c(CCNC(C)=O)c2n1
InChIKey: VSSABVWRNALCDM-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]2-Iodomelatonin from human MT1 receptor expressed in HEK293 cells after 120 mins by radioligand competition assay
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 360.41, ALogP 4.34, HBA 4, HBD 1, PSA 64.36, QED 0.58
Compound (SMILES): COc1ccc2oc(-c3ccc4ccccc4c3)c(CCNC(C)=O)c2n1
InChIKey: IHSDHSOGOLFEAP-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]2-Iodomelatonin from human MT1 receptor expressed in HEK293 cells after 120 mins by radioligand competition assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 360.41, ALogP 4.34, HBA 4, HBD 1, PSA 64.36, QED 0.58
Compound (SMILES): COc1ccc2oc(-c3c4ccccc4cc4ccccc34)c(CCNC(C)=O)c2n1
InChIKey: JGDWOMBMESZUJI-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]2-Iodomelatonin from human MT1 receptor expressed in HEK293 cells after 120 mins by radioligand competition assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 410.47, ALogP 5.49, HBA 4, HBD 1, PSA 64.36, QED 0.39
Compound (SMILES): COc1ccc2oc(-c3cc4ccccc4c4ccccc34)c(CCNC(C)=O)c2n1
InChIKey: DVLINYDEMGFXFS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]2-Iodomelatonin from human MT1 receptor expressed in HEK293 cells after 120 mins by radioligand competition assay
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 410.47, ALogP 5.49, HBA 4, HBD 1, PSA 64.36, QED 0.39
Compound (SMILES): Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(-c2nnco2)cc1
InChIKey: IMTICVASEJSMDW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [125I]-7-OH-PIPAT from rat brain dopamine D3 receptor after 45 mins by microplate scintillation counting analysis
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 530.58, ALogP 5.11, HBA 9, HBD 0, PSA 82.1, QED 0.23
Compound (SMILES): Cn1cncc1-c1nnc(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)n1C
InChIKey: LQNWDAJOIFVKPY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [125I]-7-OH-PIPAT from rat brain dopamine D3 receptor after 45 mins by microplate scintillation counting analysis
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 466.53, ALogP 3.79, HBA 8, HBD 0, PSA 61, QED 0.39
Compound (SMILES): Cn1cccc1-c1nnc(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)n1C
InChIKey: BLGOAHHKRXNKKY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: [3H]-Spiperone Binding Assay at hD3: [3H]-Spiperone Binding Assay at hD3 and hD4 recombinant receptors CHO cells transiently transfected with human dopamine type 3 or 4 receptors (CHO-hD3 or CHO-hD4, respectively), were re-suspended in 20 mM HEPES, 2 mM EDTA (pH 7.4), homogenised and centrifuged at 40,000 g (20 min, 4° C.). After re-suspension, homogenization and centrifugation as above, the final pellet was re-suspended in 20 mM HEPES, 100 mM NaCl, 10 mM MgCl2, 1 mM EDTA (pH 7.4) and aliquots were kept at −80° C. [3H]-Spiperone Binding experiments were performed in 96 deep-well polypropylene plates in 50 mM Tris/HCl, 120 mM NaCl, 5 mM KCl, 5 mM MgCl2 (pH 7.4). Compounds of invention were serially diluted in DMSO at 100 fold final concentrations in the assay (1% DMSO final in the assay). Displacement was performed in the presence of 0.3 nM [3H]-Spiperone. The reaction was initiated by the addition of membrane suspension (4 μg and 12 μg of protein for CHO-hD3- and CHO-hD4 membranes, respectively) and lasted for 90 or 100 min (for hD3 or hD4 membranes, respectively) at 23° C. in a final volume of 500 μl. Non specific binding (NSB) was determined in the presence of 1 μM Spiperone. The binding reaction was stopped by rapid filtration through GF/B filterplates pre-soaked in 0.5% polyetylenimmine (PEI) using a Packard cell harvester. After washing with ice-cold 0.9% NaCl, the plate was left to dry before the addition of Microscint 20 (50 l/well, PerkinElmer). Radioactivity was counted with a TopCount (PerkinElmer). Data were analysed by non-linear regression analysis using GraphPad Prism 5.0 (GraphPad Software). Saturation binding experiments were performed similar to the competition binding experiments using a radioligand concentrations ranging from 0.015 to 4.0 nM. Ref: Mackenzie R. G. et al. (1994). Characterization of the human dopamine D3 receptor expressed in transfected cell lines. Eur. J. Pharmacol., 266:79-8.
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 465.55, ALogP 4.4, HBA 7, HBD 0, PSA 48.11, QED 0.38
Compound (SMILES): Cc1nc(-c2ccc(-c3nnc(SCCCN4CCOC(c5ccc(C(F)(F)F)cc5)C4)n3C)cc2)no1
InChIKey: CRCNNTYVVVULMG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [125I]-7-OH-PIPAT from rat brain dopamine D3 receptor after 45 mins by microplate scintillation counting analysis
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 544.6, ALogP 5.42, HBA 9, HBD 0, PSA 82.1, QED 0.22
Compound (SMILES): Cc1ccc(C2CN(CCCSc3nnc(-c4ccc(-c5noc(C)n5)cc4)n3C)CCO2)cc1
InChIKey: WQOCUOYKDKZARU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [125I]-7-OH-PIPAT from rat brain dopamine D3 receptor after 45 mins by microplate scintillation counting analysis
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 490.63, ALogP 4.7, HBA 9, HBD 0, PSA 82.1, QED 0.26
Compound (SMILES): Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)nnc1C1CCCCC1
InChIKey: SNOYXNAOKVYMSM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [125I]-7-OH-PIPAT from rat brain dopamine D3 receptor after 45 mins by microplate scintillation counting analysis
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 468.59, ALogP 5.44, HBA 6, HBD 0, PSA 43.18, QED 0.4
Compound (SMILES): Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccncc1
InChIKey: QSGQMVZHKGEIIG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [125I]-7-OH-PIPAT from rat brain dopamine D3 receptor after 45 mins by microplate scintillation counting analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 463.53, ALogP 4.45, HBA 7, HBD 0, PSA 56.07, QED 0.38
Compound (SMILES): Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1cccnc1
InChIKey: WHEWCDCGFVTYAK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [125I]-7-OH-PIPAT from rat brain dopamine D3 receptor after 45 mins by microplate scintillation counting analysis
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 463.53, ALogP 4.45, HBA 7, HBD 0, PSA 56.07, QED 0.38
Compound (SMILES): Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1cnccn1
InChIKey: YLJUQDZJFUBUSL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [125I]-7-OH-PIPAT from rat brain dopamine D3 receptor after 45 mins by microplate scintillation counting analysis
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 464.52, ALogP 3.85, HBA 8, HBD 0, PSA 68.96, QED 0.39
Compound (SMILES): Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(C(N)=O)nc1
InChIKey: GDIAQHPBSQUEQC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: [3H]-Spiperone Binding Assay at hD3: [3H]-Spiperone Binding Assay at hD3 and hD4 recombinant receptors CHO cells transiently transfected with human dopamine type 3 or 4 receptors (CHO-hD3 or CHO-hD4, respectively), were re-suspended in 20 mM HEPES, 2 mM EDTA (pH 7.4), homogenised and centrifuged at 40,000 g (20 min, 4° C.). After re-suspension, homogenization and centrifugation as above, the final pellet was re-suspended in 20 mM HEPES, 100 mM NaCl, 10 mM MgCl2, 1 mM EDTA (pH 7.4) and aliquots were kept at −80° C. [3H]-Spiperone Binding experiments were performed in 96 deep-well polypropylene plates in 50 mM Tris/HCl, 120 mM NaCl, 5 mM KCl, 5 mM MgCl2 (pH 7.4). Compounds of invention were serially diluted in DMSO at 100 fold final concentrations in the assay (1% DMSO final in the assay). Displacement was performed in the presence of 0.3 nM [3H]-Spiperone. The reaction was initiated by the addition of membrane suspension (4 μg and 12 μg of protein for CHO-hD3- and CHO-hD4 membranes, respectively) and lasted for 90 or 100 min (for hD3 or hD4 membranes, respectively) at 23° C. in a final volume of 500 μl. Non specific binding (NSB) was determined in the presence of 1 μM Spiperone. The binding reaction was stopped by rapid filtration through GF/B filterplates pre-soaked in 0.5% polyetylenimmine (PEI) using a Packard cell harvester. After washing with ice-cold 0.9% NaCl, the plate was left to dry before the addition of Microscint 20 (50 l/well, PerkinElmer). Radioactivity was counted with a TopCount (PerkinElmer). Data were analysed by non-linear regression analysis using GraphPad Prism 5.0 (GraphPad Software). Saturation binding experiments were performed similar to the competition binding experiments using a radioligand concentrations ranging from 0.015 to 4.0 nM. Ref: Mackenzie R. G. et al. (1994). Characterization of the human dopamine D3 receptor expressed in transfected cell lines. Eur. J. Pharmacol., 266:79-8.
Measurement: Ki = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 506.55, ALogP 3.55, HBA 8, HBD 1, PSA 99.16, QED 0.37
Compound (SMILES): Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1cncc(C(N)=O)c1
InChIKey: ODUXFQKZMHFWKP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [125I]-7-OH-PIPAT from rat brain dopamine D3 receptor after 45 mins by microplate scintillation counting analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 506.55, ALogP 3.55, HBA 8, HBD 1, PSA 99.16, QED 0.37
Compound (SMILES): Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(C(N)=O)cc1
InChIKey: UDVBAIMSAZRJGM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [125I]-7-OH-PIPAT from rat brain dopamine D3 receptor after 45 mins by microplate scintillation counting analysis
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 505.57, ALogP 4.16, HBA 7, HBD 1, PSA 86.27, QED 0.37
Compound (SMILES): Cn1c(SCCCN2CCOC(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1cccc(C(N)=O)c1
InChIKey: ZBGYXTWHZHZMHW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [125I]-7-OH-PIPAT from rat brain dopamine D3 receptor after 45 mins by microplate scintillation counting analysis
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 505.57, ALogP 4.16, HBA 7, HBD 1, PSA 86.27, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)OC[C@H](Cc2ccccc2)NC(=O)c2ccccc2)cc1
InChIKey: PQGQSXWCBNEDIX-JDXGNMNLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of CTSL (unknown origin) using Z-Phe-Arg-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 6 mins by fluorescence based assay
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 556.68, ALogP 4.47, HBA 5, HBD 2, PSA 101.57, QED 0.25
Compound (SMILES): COc1cc2c(Oc3ccc(/C=N/NC(=O)Nc4ccccc4)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: UEJGKKGIALLEPB-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 = 62.82 nM (pChEMBL 7.199999809265137)
Descriptors: MW 571.65, ALogP 6.59, HBA 7, HBD 2, PSA 97.31, QED 0.12
Compound (SMILES): COc1cc2c(Oc3ccc(/C=N/NC(=O)Nc4ccc(F)cc4Br)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: RFSFERVTXDLRGK-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 = 121.42 nM (pChEMBL 6.920000076293945)
Descriptors: MW 668.54, ALogP 7.49, HBA 7, HBD 2, PSA 97.31, QED 0.1
Compound (SMILES): Cc1c(C)c2ccc(OCCNC3CCN(Cc4ccccc4)CC3)cc2oc1=O
InChIKey: IPJZSNUPIXZHAU-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 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 406.53, ALogP 4.04, HBA 5, HBD 1, PSA 54.71, QED 0.47
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OCCNC3CCN(Cc4ccccc4)CC3)ccc12
InChIKey: UUZIPHVUUZOBHC-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 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 426.94, ALogP 4.39, HBA 5, HBD 1, PSA 54.71, QED 0.45
Compound (SMILES): O=c1oc2cc(OCCNC3CCN(Cc4ccccc4)CC3)ccc2c2c1CCCC2
InChIKey: QZRBOLHGJBENEV-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 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 432.56, ALogP 4.3, HBA 5, HBD 1, PSA 54.71, QED 0.45
Compound (SMILES): Cc1cc(=O)oc2cc(CNC3CCN(Cc4ccccc4)CC3)ccc12
InChIKey: PDEVIVJKZGXTTC-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 = 10830 nM (pChEMBL 4.960000038146973)
Descriptors: MW 362.47, ALogP 3.86, HBA 4, HBD 1, PSA 45.48, QED 0.7
Compound (SMILES): Cc1cc(=O)oc2cc(CNCCC3CCN(Cc4ccccc4)CC3)ccc12
InChIKey: HZEOKPNLIUABIQ-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 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 390.53, ALogP 4.49, HBA 4, HBD 1, PSA 45.48, QED 0.48
Compound (SMILES): O=C(O)CN(c1cccc(-c2cccc(Cl)c2Cl)c1)S(=O)(=O)c1ccc(OC(F)F)cc1
InChIKey: VHRMEONQZIUMOQ-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full length human C-terminal HA-tagged DAGLalpha expressed in HEK293 cell membrane using DAG as substrate incubated for 20 mins by LC-MS analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 502.32, ALogP 5.54, HBA 4, HBD 1, PSA 83.91, QED 0.44
Compound (SMILES): O=C(O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC(F)F)cc1
InChIKey: UTGVREPRODUTCI-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full length human C-terminal HA-tagged DAGLalpha expressed in HEK293 cell membrane using DAG as substrate incubated for 20 mins by LC-MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.36, ALogP 2.56, HBA 4, HBD 1, PSA 83.91, QED 0.77
Compound (SMILES): O=C(O)CN(Cc1ccc(-c2ccccc2)cc1)S(=O)(=O)c1ccc(OC(F)F)cc1
InChIKey: ANESXAMQJXVKBC-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full length human C-terminal HA-tagged DAGLalpha expressed in HEK293 cell membrane using DAG as substrate incubated for 20 mins by LC-MS analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 447.46, ALogP 4.23, HBA 4, HBD 1, PSA 83.91, QED 0.53
Compound (SMILES): O=C(O)CN(Cc1ccc(-c2ccc(Cl)cc2Cl)cc1)S(=O)(=O)c1ccc(OC(F)F)cc1
InChIKey: WABAFFFSKZGLNL-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full length human C-terminal HA-tagged DAGLalpha expressed in HEK293 cell membrane using DAG as substrate incubated for 20 mins by LC-MS analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 516.35, ALogP 5.54, HBA 4, HBD 1, PSA 83.91, QED 0.4
Compound (SMILES): O=C(O)CN(Cc1cccc(-c2cc(Cl)cc(Cl)c2)c1)S(=O)(=O)c1ccc(OC(F)F)cc1
InChIKey: PGUXXYOJAPWVON-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full length human C-terminal HA-tagged DAGLalpha expressed in HEK293 cell membrane using DAG as substrate incubated for 20 mins by LC-MS analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 516.35, ALogP 5.54, HBA 4, HBD 1, PSA 83.91, QED 0.4
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(Cl)cc2Cl)cc1)N(CC(=O)O)S(=O)(=O)c1ccc(OC(F)F)cc1
InChIKey: QJWNOQBDIXMTTK-AWEZNQCLSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full length human C-terminal HA-tagged DAGLalpha expressed in HEK293 cell membrane using DAG as substrate incubated for 20 mins by LC-MS analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 530.38, ALogP 6.1, HBA 4, HBD 1, PSA 83.91, QED 0.36
Compound (SMILES): C[C@H](c1ccc(-c2ccc(Cl)cc2Cl)cc1)N(CC(=O)O)S(=O)(=O)c1ccc(OC(F)F)cc1
InChIKey: QJWNOQBDIXMTTK-CQSZACIVSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full length human C-terminal HA-tagged DAGLalpha expressed in HEK293 cell membrane using DAG as substrate incubated for 20 mins by LC-MS analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 530.38, ALogP 6.1, HBA 4, HBD 1, PSA 83.91, QED 0.36
Compound (SMILES): O=C(O)CN(C1(c2ccc(-c3ccc(Cl)cc3Cl)cc2)CC1)S(=O)(=O)c1ccc(OC(F)F)cc1
InChIKey: UKYHIDBVOSCOLH-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full length human C-terminal HA-tagged DAGLalpha expressed in HEK293 cell membrane using DAG as substrate incubated for 20 mins by LC-MS analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 542.39, ALogP 6.03, HBA 4, HBD 1, PSA 83.91, QED 0.36
Compound (SMILES): O=C(O)CN(C1(c2ccc(-c3ccc(Cl)cc3Cl)cc2)CCC1)S(=O)(=O)c1ccc(OC(F)F)cc1
InChIKey: VHGKQLHJJUPOCF-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full length human C-terminal HA-tagged DAGLalpha expressed in HEK293 cell membrane using DAG as substrate incubated for 20 mins by LC-MS analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 556.41, ALogP 6.42, HBA 4, HBD 1, PSA 83.91, QED 0.33
Compound (SMILES): O=C(O)CN(C1(c2cccc(-c3cc(Cl)cc(Cl)c3)c2)CCC1)S(=O)(=O)c1ccc(OC(F)F)cc1
InChIKey: OWTNWQIYMJJSLO-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full length human C-terminal HA-tagged DAGLalpha expressed in HEK293 cell membrane using DAG as substrate incubated for 20 mins by LC-MS analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 556.41, ALogP 6.42, HBA 4, HBD 1, PSA 83.91, QED 0.33
Compound (SMILES): O=C(O)CN(Cc1ccc(-c2ccccc2OC(F)(F)F)cc1)S(=O)(=O)c1ccc(OC(F)F)cc1
InChIKey: JSOUJBXQCAGVAV-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full length human C-terminal HA-tagged DAGLalpha expressed in HEK293 cell membrane using DAG as substrate incubated for 20 mins by LC-MS analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 531.46, ALogP 5.13, HBA 5, HBD 1, PSA 93.14, QED 0.36
Compound (SMILES): O=C(O)CN(C1(c2ccc(-c3ccccc3OC(F)(F)F)cc2)CC1)S(=O)(=O)c1ccc(OC(F)F)cc1
InChIKey: RMWSZICCCCJSSV-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full length human C-terminal HA-tagged DAGLalpha expressed in HEK293 cell membrane using DAG as substrate incubated for 20 mins by LC-MS analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 557.49, ALogP 5.62, HBA 5, HBD 1, PSA 93.14, QED 0.33
Compound (SMILES): O=C(O)CN(C1(c2ccc(-c3ccccc3OC(F)(F)F)cc2)CCC1)S(=O)(=O)c1ccc(OC(F)F)cc1
InChIKey: YZMDTMVHQAUYGH-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full length human C-terminal HA-tagged DAGLalpha expressed in HEK293 cell membrane using DAG as substrate incubated for 20 mins by LC-MS analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 571.52, ALogP 6.01, HBA 5, HBD 1, PSA 93.14, QED 0.3
Compound (SMILES): O=C(O)CN(C1(c2cccc(-c3cc(Cl)cc(Cl)c3)c2)CCC1)S(=O)(=O)c1ccccc1
InChIKey: VUCGWEGPHBNVFX-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full length human C-terminal HA-tagged DAGLalpha expressed in HEK293 cell membrane using DAG as substrate incubated for 20 mins by LC-MS analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 490.41, ALogP 5.82, HBA 3, HBD 1, PSA 74.68, QED 0.45
Compound (SMILES): CCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccc(C(F)(F)F)cc2)cc1
InChIKey: YITQEDLTQQZNTD-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 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 407.43, ALogP 4.77, HBA 3, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): CCC(Cc1ccc(C(=O)NCc2ccc(C(F)(F)F)cc2)cc1)C(=O)O
InChIKey: ITPZHTIFMDNXPY-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 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 379.38, ALogP 4.29, HBA 2, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): CCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: GVVXAWYQJHOZKA-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 423.43, ALogP 4.65, HBA 4, HBD 1, PSA 64.63, QED 0.6
Compound (SMILES): CCC(Cc1ccc(C(=O)NCc2ccc(OC(F)(F)F)cc2)cc1)C(=O)O
InChIKey: UXMZTVMTKYVXFH-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 = 14000 nM (pChEMBL 4.849999904632568)
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(OC)cc2)cc1
InChIKey: FDZDXLUVLSJIRY-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 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 369.46, ALogP 3.76, HBA 4, HBD 1, PSA 64.63, QED 0.68
Compound (SMILES): CCC(Cc1ccc(C(=O)NCc2ccc(OC)cc2)cc1)C(=O)O
InChIKey: AMJJLPBLUKDOSQ-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 341.41, ALogP 3.28, HBA 3, HBD 2, PSA 75.63, QED 0.77
Compound (SMILES): CCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1
InChIKey: WMQIDHKWWSRBEL-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 373.88, ALogP 4.4, HBA 3, HBD 1, PSA 55.4, QED 0.7
Compound (SMILES): CCC(Cc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: XCBROCCYANLSNG-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 345.83, ALogP 3.92, HBA 2, HBD 2, PSA 66.4, QED 0.8
Compound (SMILES): CCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: MJRGFZHRIYKDOQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha 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 431.53, ALogP 5.54, HBA 4, HBD 1, PSA 64.63, QED 0.43
Compound (SMILES): CCC(Cc1ccc(C(=O)NCc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O
InChIKey: UBDKILMGVHORMH-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 403.48, ALogP 5.06, HBA 3, HBD 2, PSA 75.63, QED 0.52
Compound (SMILES): CCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccc(F)cc2C(F)(F)F)cc1
InChIKey: HPFASYIOEYOIPX-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 425.42, ALogP 4.91, HBA 3, HBD 1, PSA 55.4, QED 0.48
Compound (SMILES): CCC(Cc1ccc(C(=O)NCc2ccc(F)cc2C(F)(F)F)cc1)C(=O)O
InChIKey: YXMOEHIXSLPFBY-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 397.37, ALogP 4.43, HBA 2, HBD 2, PSA 66.4, QED 0.68
Compound (SMILES): CCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccc(OC)cc2C(F)(F)F)cc1
InChIKey: HJNVLJZKIQOOIS-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 437.46, ALogP 4.78, HBA 4, HBD 1, PSA 64.63, QED 0.57
Compound (SMILES): CCC(Cc1ccc(C(=O)NCc2ccc(OC)cc2C(F)(F)F)cc1)C(=O)O
InChIKey: VPAHYLNIDWFBPW-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): Cn1ccnc1C1c2n[nH]c(=O)c3cc(F)cc(c23)NC1c1ccc(F)cc1
InChIKey: LJXPYHXSPQXFKB-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 = 1.87 nM (pChEMBL 8.729999542236328)
Descriptors: MW 379.37, ALogP 3.23, HBA 5, HBD 2, PSA 75.6, QED 0.56
Compound (SMILES): Cn1ncnc1C1c2n[nH]c(=O)c3cccc(c23)NC1c1ccccc1
InChIKey: GOMMADJURTTYPW-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 344.38, ALogP 2.35, HBA 6, HBD 2, PSA 88.49, QED 0.58
Compound (SMILES): Cn1ncnc1C1c2n[nH]c(=O)c3cc(F)cc(c23)NC1c1ccccc1
InChIKey: RJXIQUMBMLJTTJ-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 362.37, ALogP 2.49, HBA 6, HBD 2, PSA 88.49, QED 0.57
Compound (SMILES): Cn1cnnc1C1c2n[nH]c(=O)c3cccc(c23)NC1c1ccccc1
InChIKey: KNXPMYHIMKQPKO-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 = 2.76 nM (pChEMBL 8.5600004196167)
Descriptors: MW 344.38, ALogP 2.35, HBA 6, HBD 2, PSA 88.49, QED 0.58
Compound (SMILES): Cn1ncnc1C1c2n[nH]c(=O)c3cccc(c23)NC1c1ccc(F)cc1
InChIKey: VGCYLQAHCSEGLE-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 = 2.29 nM (pChEMBL 8.640000343322754)
Descriptors: MW 362.37, ALogP 2.49, HBA 6, HBD 2, PSA 88.49, QED 0.57
Compound (SMILES): Cn1ncnc1C1c2n[nH]c(=O)c3cc(F)cc(c23)NC1c1ccc(F)cc1
InChIKey: HWGQMRYQVZSGDQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using HRP as substrate by ELISA analysis
Measurement: IC50 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 380.36, ALogP 2.63, HBA 6, HBD 2, PSA 88.49, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc(C2Nc3cc(F)cc4c(=O)[nH]nc(c34)C2c2ncnn2C)cc1
InChIKey: LDOZYNZAILTQCF-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 419.42, ALogP 2.45, HBA 7, HBD 3, PSA 117.59, QED 0.47
Compound (SMILES): Cn1ncnc1C1c2n[nH]c(=O)c3cc(F)cc(c23)NC1c1cncnc1
InChIKey: SKBPZMHNLRVKRR-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 = 7.62 nM (pChEMBL 8.119999885559082)
Descriptors: MW 364.34, ALogP 1.28, HBA 8, HBD 2, PSA 114.27, QED 0.55
Compound (SMILES): Cn1nccc1C1Nc2cc(F)cc3c(=O)[nH]nc(c23)C1c1ncnn1C
InChIKey: KMSFRGANEKOQBU-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 = 2.88 nM (pChEMBL 8.539999961853027)
Descriptors: MW 366.36, ALogP 1.22, HBA 8, HBD 2, PSA 106.31, QED 0.55
Compound (SMILES): Cn1ncnc1C1c2n[nH]c(=O)c3cc(F)cc(c23)NC1c1ccc(C#N)cc1
InChIKey: VHNFDPXVKYPFRU-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 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 387.38, ALogP 2.36, HBA 7, HBD 2, PSA 112.28, QED 0.55
Compound (SMILES): Cn1ccnc1[C@@H]1c2n[nH]c(=O)c3cccc(c23)N[C@H]1c1ccc(F)cc1
InChIKey: SOMLCVOFFCJGNU-IRXDYDNUSA-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 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 361.38, ALogP 3.09, HBA 5, HBD 2, PSA 75.6, QED 0.58
Compound (SMILES): Cn1ccnc1[C@H]1c2n[nH]c(=O)c3cccc(c23)N[C@@H]1c1ccc(F)cc1
InChIKey: SOMLCVOFFCJGNU-IAGOWNOFSA-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 = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 361.38, ALogP 3.09, HBA 5, HBD 2, PSA 75.6, QED 0.58
Compound (SMILES): Cn1ccnc1[C@@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@H]1c1ccc(F)cc1
InChIKey: LJXPYHXSPQXFKB-IRXDYDNUSA-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 379.37, ALogP 3.23, HBA 5, HBD 2, PSA 75.6, QED 0.56
Compound (SMILES): Cn1ccnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1
InChIKey: LJXPYHXSPQXFKB-IAGOWNOFSA-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 379.37, ALogP 3.23, HBA 5, HBD 2, PSA 75.6, QED 0.56