lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOP(=O)(CCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1)OCC
InChIKey: GQKWQUQBKKKLMN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5HT4 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 477.54, ALogP 4.13, HBA 7, HBD 1, PSA 82.03, QED 0.52
Compound (SMILES): O=C(CCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1)OCc1ccccc1
InChIKey: WRISMULCHVRNTL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5HT4 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 0.04266 nM (pChEMBL 10.369999885559082)
Descriptors: MW 489.62, ALogP 4.39, HBA 6, HBD 1, PSA 72.8, QED 0.45
Compound (SMILES): O=C(CCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1)OCc1ccccc1
InChIKey: QQTDBAJKECZRPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5HT4 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 0.1413 nM (pChEMBL 9.850000381469727)
Descriptors: MW 517.67, ALogP 5.17, HBA 6, HBD 1, PSA 72.8, QED 0.28
Compound (SMILES): CC(C)(C)C(=O)OCOC(=O)c1ccc(CN2CCC(CNC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1
InChIKey: DFKNWIKOHATLBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5HT4 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 0.3388 nM (pChEMBL 9.470000267028809)
Descriptors: MW 561.68, ALogP 4.77, HBA 8, HBD 1, PSA 99.1, QED 0.31
Compound (SMILES): CC(C)(C)C(=O)OCOC(=O)CCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIKey: OWBBNQRRUQTBQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5HT4 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 0.06457 nM (pChEMBL 10.1899995803833)
Descriptors: MW 541.69, ALogP 4.52, HBA 8, HBD 1, PSA 99.1, QED 0.25
Compound (SMILES): O=C(O)CN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIKey: CQQGZORMCSTHHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5HT4 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 371.44, ALogP 1.95, HBA 5, HBD 2, PSA 83.8, QED 0.84
Compound (SMILES): O=C(O)CCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIKey: RLJUUWQXPYKPSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5HT4 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 1.122 nM (pChEMBL 8.949999809265137)
Descriptors: MW 385.46, ALogP 2.34, HBA 5, HBD 2, PSA 83.8, QED 0.8
Compound (SMILES): O=C(O)CCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIKey: IAPWTUAPWADMCH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5HT4 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 399.49, ALogP 2.73, HBA 5, HBD 2, PSA 83.8, QED 0.75
Compound (SMILES): O=C(O)CCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIKey: GZLBBCUANUAVON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5HT4 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 2.042 nM (pChEMBL 8.6899995803833)
Descriptors: MW 413.52, ALogP 3.12, HBA 5, HBD 2, PSA 83.8, QED 0.65
Compound (SMILES): O=C(O)CCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIKey: ODMLUIATXKBXOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5HT4 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 1.549 nM (pChEMBL 8.8100004196167)
Descriptors: MW 427.55, ALogP 3.51, HBA 5, HBD 2, PSA 83.8, QED 0.6
Compound (SMILES): O=C(O)CCCCCCCCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIKey: KXUGRQCCNBSCEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5HT4 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 2.455 nM (pChEMBL 8.609999656677246)
Descriptors: MW 511.71, ALogP 5.85, HBA 5, HBD 2, PSA 83.8, QED 0.29
Compound (SMILES): O=C(O)c1ccc(CN2CCC(CNC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1
InChIKey: QRQLJIWKYKQABQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5HT4 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 447.54, ALogP 3.76, HBA 5, HBD 2, PSA 83.8, QED 0.6
Compound (SMILES): CC(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: ZCJYRUIJZMZVJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human recombinant 5-HT6 receptor by radioligand displacement assay
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 388.51, ALogP 3.87, HBA 4, HBD 1, PSA 48.47, QED 0.72
Compound (SMILES): CCC(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: QDNMAHYHMXHIIS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1D receptor expressed in CHO cells
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 402.54, ALogP 4.26, HBA 4, HBD 1, PSA 48.47, QED 0.67
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)C(C)C)c4)CC3)cccc2n1
InChIKey: SYWSPGNYZDCPLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1D receptor expressed in CHO cells
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 416.57, ALogP 4.5, HBA 4, HBD 1, PSA 48.47, QED 0.64
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)C(C)(C)C)c4)CC3)cccc2n1
InChIKey: AZUIXALAIAVCPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1D receptor expressed in CHO cells
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 430.6, ALogP 4.89, HBA 4, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5ccccc5)c4)CC3)cccc2n1
InChIKey: NHDILTZHICULAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human recombinant 5-HT6 receptor by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 450.59, ALogP 5.16, HBA 4, HBD 1, PSA 48.47, QED 0.44
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5ccccc5F)c4)CC3)cccc2n1
InChIKey: KGIPJSRRBSRWME-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1D receptor expressed in CHO cells
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 468.58, ALogP 5.3, HBA 4, HBD 1, PSA 48.47, QED 0.42
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5cccc(F)c5)c4)CC3)cccc2n1
InChIKey: ISRPLSQREDOZNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1D receptor expressed in CHO cells
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 468.58, ALogP 5.3, HBA 4, HBD 1, PSA 48.47, QED 0.42
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5ccc(F)cc5)c4)CC3)cccc2n1
InChIKey: DDSXQLHFTRQRQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1D receptor expressed in CHO cells
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 468.58, ALogP 5.3, HBA 4, HBD 1, PSA 48.47, QED 0.42
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: LAGFATPSBLZHLT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1D receptor expressed in CHO cells
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 480.61, ALogP 5.17, HBA 5, HBD 1, PSA 57.7, QED 0.4
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(CCN3CCN(c4cccc5nc(C)ccc45)CC3)c2)c1
InChIKey: KMEFNWXKVCTDEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1D receptor expressed in CHO cells
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 480.61, ALogP 5.17, HBA 5, HBD 1, PSA 57.7, QED 0.4
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(CCN3CCN(c4cccc5nc(C)ccc45)CC3)c2)cc1
InChIKey: IWZDMBDTUWIZSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1D receptor expressed in CHO cells
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 480.61, ALogP 5.17, HBA 5, HBD 1, PSA 57.7, QED 0.4
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5cnccn5)c4)CC3)cccc2n1
InChIKey: QIJPXEALWJLAOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human recombinant 5-HT2C receptor by radioligand displacement assay
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 452.56, ALogP 3.95, HBA 6, HBD 1, PSA 74.25, QED 0.48
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5csc(C)n5)c4)CC3)cccc2n1
InChIKey: YRAPNFDLJRSFKB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1D receptor expressed in CHO cells
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 471.63, ALogP 4.93, HBA 6, HBD 1, PSA 61.36, QED 0.43
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)c5scnc5C)c4)CC3)cccc2n1
InChIKey: JAGDCXFKDMXWPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1D receptor expressed in CHO cells
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 471.63, ALogP 4.93, HBA 6, HBD 1, PSA 61.36, QED 0.43
Compound (SMILES): CCNC(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: VIPSEWNPWLYICF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human recombinant 5-HT6 receptor by radioligand displacement assay
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 417.56, ALogP 4.05, HBA 4, HBD 2, PSA 60.5, QED 0.64
Compound (SMILES): CCCNC(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1
InChIKey: DXJFDYSVNWBHLV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1D receptor expressed in CHO cells
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 431.58, ALogP 4.44, HBA 4, HBD 2, PSA 60.5, QED 0.58
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)NC(C)(C)C)c4)CC3)cccc2n1
InChIKey: LSVBOYKPMJAFOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human recombinant 5-HT1D receptor expressed in CHO cells
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 445.61, ALogP 4.83, HBA 4, HBD 2, PSA 60.5, QED 0.59
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)Nc5ccccc5)c4)CC3)cccc2n1
InChIKey: SYOADIUGRJTHHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human recombinant 5-HT2B receptor by radioligand displacement assay
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 465.6, ALogP 5.55, HBA 4, HBD 2, PSA 60.5, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccc2no[n+]([O-])c2c1
InChIKey: HZJXIOCJWZTHSY-UHFFFAOYSA-N
Target: Separin (SINGLE PROTEIN), Homo sapiens
UniProt: Q14674
Assay: Inhibition of epitope-tagged separase (unknown origin) using Rad21-MCA as substrate preincubated for 1 hr followed by substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 181.11, ALogP 0.37, HBA 5, HBD 0, PSA 96.11, QED 0.36
Compound (SMILES): CCCCNC(=O)Oc1ccc(CC(=O)NC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: SVXXZBLSJBBBKW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE preincubated for 5 mins by Ellman's method
Measurement: IC50 = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 423.56, ALogP 3.9, HBA 4, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): Cc1cc([Se]Cc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OC(C)(C)C(=O)O
InChIKey: VBDRHIJGEFBGCV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR-delta expressed in african green monkey CV-1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 528.45
Compound (SMILES): CCC(Oc1ccc([Se]Cc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C)C(=O)O
InChIKey: YMULMPRRAPDSFG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR-delta expressed in african green monkey CV-1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 528.45
Compound (SMILES): Cc1cc([Se]Cc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OC(C)C(=O)O
InChIKey: XQPOUOKQVMUNPE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR-delta expressed in african green monkey CV-1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 514.43
Compound (SMILES): Cc1cc([Se]Cc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)O
InChIKey: DSEBHTXGMSLWQS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR-delta expressed in african green monkey CV-1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 518.39
Compound (SMILES): Cc1cc([Se]Cc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OC(C)(C)C(=O)O
InChIKey: LXEMIQTUYWFWFY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR-delta expressed in african green monkey CV-1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 546.44
Compound (SMILES): CCC(Oc1ccc([Se]Cc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)cc1C)C(=O)O
InChIKey: KDAQMAUWPKYEQD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR-delta expressed in african green monkey CV-1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 546.44
Compound (SMILES): Cc1cc([Se]Cc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OC(C)C(=O)O
InChIKey: VRWHMIWJRSAMDS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR-delta expressed in african green monkey CV-1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 532.42
Compound (SMILES): COc1cc(/C=C2/NC(=O)NC2=O)cc(OC)c1OC
InChIKey: MIPHJRZSHMVBJB-XBXARRHUSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of wild type recombinant human Top1 expressed in baculovirus infected insect Sf9 cells assessed as decrease in supercoiled pBS(SK+) DNA isomer relaxation preincubated for 5 mins followed by pBS(SK+) DNA addition by agarose gel electrophoresis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.26, ALogP 0.89, HBA 5, HBD 2, PSA 85.89, QED 0.63
Compound (SMILES): COc1ccc(Nc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIKey: UFGGHUIRJJQBNM-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction pre-incubated for 15 mins and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 64110 nM (pChEMBL 4.190000057220459)
Descriptors: MW 312.29, ALogP 3.4, HBA 7, HBD 1, PSA 103.32, QED 0.57
Compound (SMILES): CC(=O)NCCCC1OCC(Cc2cccc(OCCC3CCCC3)c2)CO1
InChIKey: PBMOZCAXRBUURK-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of N-terminal His-tagged human recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 389.54, ALogP 4.09, HBA 4, HBD 1, PSA 56.79, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1
InChIKey: GARZZFWBMOGTDT-ZDUSSCGKSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of N-terminal His-tagged human recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.44, ALogP 3.6, HBA 5, HBD 1, PSA 60.45, QED 0.84
Compound (SMILES): CC(=O)NCCCC1OCC(c2cccc3cc(OC4CCCC4)ccc23)CO1
InChIKey: MDYGHNYHSCHWJW-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of N-terminal His-tagged human recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.52, ALogP 4.53, HBA 4, HBD 1, PSA 56.79, QED 0.7
Compound (SMILES): CC(=O)NCCCC1OCC(Cc2cccc(OCCC3CC3)c2)CO1
InChIKey: GHUVAPYJQXSCJI-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of N-terminal His-tagged human recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.48, ALogP 3.31, HBA 4, HBD 1, PSA 56.79, QED 0.65
Compound (SMILES): CC(=O)NCCCC1OCC(Cc2cccc(OCCc3ccccc3)c2)CO1
InChIKey: YQCVKXUQYRRHRC-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of N-terminal His-tagged human recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.52, ALogP 3.76, HBA 4, HBD 1, PSA 56.79, QED 0.62
Compound (SMILES): CC(=O)NCCCC1OCC(Cc2cccc(OCC3CCC3)c2)CO1
InChIKey: ZQHZAVSVXPWIFU-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of N-terminal His-tagged human recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 361.48, ALogP 3.31, HBA 4, HBD 1, PSA 56.79, QED 0.69
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)C[Se]SC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: FEWOPTXNHAORKB-PJCZHVSHSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Activity at oxytocin receptor expressed in COS1 cells assessed as IP-one generation by HTRF assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 1026.09
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CS[Se]C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: YOLJMGZEFMOMKZ-PJCZHVSHSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Activity at oxytocin receptor expressed in COS1 cells assessed as IP-one generation by HTRF assay
Measurement: EC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 1026.09
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)C[Se][Se]C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: RZNMTHZJQVTMGD-PJCZHVSHSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Activity at oxytocin receptor expressed in COS1 cells assessed as IP-one generation by HTRF assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 1072.98
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)C[Te][Te]C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: OJPUAZARBIXZCC-PJCZHVSHSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Activity at oxytocin receptor expressed in COS1 cells assessed as IP-one generation by HTRF assay
Measurement: EC50 = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 1170.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](C(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N2
InChIKey: LUTVWUSTZDNDRX-BTBSYTIGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Activity at oxytocin receptor expressed in COS1 cells assessed as IP-one generation by HTRF assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 976.15, ALogP -3.31, HBA 14, HBD 11, PSA 359.52, QED 0.08
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)N[C@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)N2
InChIKey: IMVJIHATGBYZHB-CVNWVNAISA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Activity at oxytocin receptor expressed in COS1 cells assessed as IP-one generation by HTRF assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1374.57
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@H]2CCCN2C(=O)[C@@H](CC(C)C)NC(=O)CN)CSSC[C@H](C(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
InChIKey: XTBKTMLALBDASM-DNWBJGQSSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Activity at oxytocin receptor expressed in COS1 cells assessed as IP-one generation by HTRF assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1008.19
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@H](CC(C)C)NCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O
InChIKey: DWNKABKAGUQWQK-GQJHTENYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Activity at oxytocin receptor expressed in COS1 cells assessed as IP-one generation by HTRF assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 979.2, ALogP -3.18, HBA 15, HBD 12, PSA 382.46, QED 0.05
Compound (SMILES): C[C@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)c2c1oc1cc(O)ccc21
InChIKey: HSGLIAUFPWNLPF-GTXQTCRKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in Sf9 cells by fluorescent polarization assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 312.45, ALogP 6.12, HBA 2, HBD 1, PSA 33.37, QED 0.64
Compound (SMILES): C[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)c2c1oc1c(C=O)c(O)c(O)cc21
InChIKey: NVDJGYXDFMEUPO-KGFDFFDMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in Sf9 cells by fluorescent polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 356.46, ALogP 5.64, HBA 4, HBD 2, PSA 70.67, QED 0.51
Compound (SMILES): C[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)C2=C3C=C(O)C(=O)C(Br)=C3OC21O
InChIKey: ZCVJDIGTJQUZTR-LAVRNSLPSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in Sf9 cells by fluorescent polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.35, ALogP 4.9, HBA 4, HBD 2, PSA 66.76, QED 0.58
Compound (SMILES): C[C@@H]1CCCC(C)(C)C12CC[C@H](C)c1oc3c(Br)c(O)c(O)cc3c12
InChIKey: PUQKUJIJCMJUNB-DORUZBFSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in Sf9 cells by fluorescent polarization assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 407.35, ALogP 6.59, HBA 3, HBD 2, PSA 53.6, QED 0.48
Compound (SMILES): COc1ccc2c3c(oc2c1Br)[C@H](C)CC[C@H]1C(C)(C)CCC[C@]31C
InChIKey: BVANDEYLFYDUIB-DHZVRSILSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in Sf9 cells by fluorescent polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.38, ALogP 7.19, HBA 2, HBD 0, PSA 22.37, QED 0.5
Compound (SMILES): C[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)c2c1oc1c(Br)c(O)ccc21
InChIKey: QQBHOLDWCSMYKY-RKFVTTHHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in Sf9 cells by fluorescent polarization assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 391.35, ALogP 6.88, HBA 2, HBD 1, PSA 33.37, QED 0.53
Compound (SMILES): C[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)c2c1oc1ccc(O)cc21
InChIKey: IPVKAMBUMZEMPI-JRQSSSKMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in Sf9 cells by fluorescent polarization assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 312.45, ALogP 6.12, HBA 2, HBD 1, PSA 33.37, QED 0.64
Compound (SMILES): C[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)c2c1oc1cc(O)ccc21
InChIKey: HSGLIAUFPWNLPF-JRQSSSKMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in Sf9 cells by fluorescent polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.45, ALogP 6.12, HBA 2, HBD 1, PSA 33.37, QED 0.64
Compound (SMILES): CC1(C)CCC[C@]2(C)C3=C4C=C(O)C(=O)C=C4OC3(O)CC[C@@H]12
InChIKey: CGSZBQDQBBXYPN-SIYBWXAISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in Sf9 cells by fluorescent polarization assay
Measurement: IC50 = 9570 nM (pChEMBL 5.019999980926514)
Descriptors: MW 316.4, ALogP 3.54, HBA 4, HBD 2, PSA 66.76, QED 0.72
Compound (SMILES): COc1cc2c3c(oc2c(C=O)c1OC)CC[C@H]1C(C)(C)CCC[C@]31C
InChIKey: LTJDXRUTQIEAAJ-JTSKRJEESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in Sf9 cells by fluorescent polarization assay
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 356.46, ALogP 5.29, HBA 4, HBD 0, PSA 48.67, QED 0.7
Compound (SMILES): CC1(C)CCC[C@]2(C)c3c(oc4c(C=O)c(O)c(O)cc34)CC[C@@H]12
InChIKey: YFEFNNZGSCKYFS-YWZLYKJASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in Sf9 cells by fluorescent polarization assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 328.41, ALogP 4.69, HBA 4, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): COc1cc2c3c(oc2c(C=O)c1O)CC[C@H]1C(C)(C)CCC[C@]31C
InChIKey: UNOCIOJGYNKLOV-KKSFZXQISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in Sf9 cells by fluorescent polarization assay
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 342.44, ALogP 4.99, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): CC1(C)CCC[C@]2(C)c3c(oc4c(C(N)=O)c(O)c(O)cc34)CC[C@@H]12
InChIKey: DMLBHPHELLAETA-RBZFPXEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in Sf9 cells by fluorescent polarization assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 343.42, ALogP 3.97, HBA 4, HBD 3, PSA 96.69, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
InChIKey: RRZXIRBKKLTSOM-XPNPUAGNSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 873.09, ALogP 5.38, HBA 14, HBD 3, PSA 170.06, QED 0.21
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1
InChIKey: RBKASMJPSJDQKY-RBFSKHHSSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: DRUGMATRIX: Histamine H2 radioligand binding (ligand: [125I] Aminopotentidine)
Measurement: Ki = 13884 nM (pChEMBL 4.860000133514404)
Descriptors: MW 624.87, ALogP 5.46, HBA 8, HBD 0, PSA 72.88, QED 0.39
Compound (SMILES): CCN(CC)CCOCCC1=CCC2CC1C2(C)C
InChIKey: BZRYYBWNOUALTQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: DRUGMATRIX: Potassium Channel HERG radioligand binding (ligand: [3H] Astemizole)
Measurement: Ki = 4835.7 nM (pChEMBL 5.320000171661377)
Descriptors: MW 265.44, ALogP 3.73, HBA 2, HBD 0, PSA 12.47, QED 0.49
Compound (SMILES): CN(C)CCN1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)CC1
InChIKey: NRZHWWVFFNPRMV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 608.64, ALogP 4.94, HBA 8, HBD 1, PSA 63.66, QED 0.38
Compound (SMILES): OCCN1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)CC1
InChIKey: DGBYTQSMHNWONG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 1161 nM (pChEMBL 5.929999828338623)
Descriptors: MW 581.57, ALogP 4.37, HBA 8, HBD 2, PSA 80.65, QED 0.42
Compound (SMILES): CN(C)CCN(C)c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIKey: LXGUQYLBTQNGHK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 4449 nM (pChEMBL 5.349999904632568)
Descriptors: MW 553.56, ALogP 5.26, HBA 7, HBD 1, PSA 60.42, QED 0.4
Compound (SMILES): CC(=O)NC1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)C1
InChIKey: IIVNLXXBFIWTOK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 579.55, ALogP 4.97, HBA 7, HBD 2, PSA 86.28, QED 0.41
Compound (SMILES): NC1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)C1
InChIKey: MQZNVVGXQUUFML-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 537.51, ALogP 4.8, HBA 7, HBD 2, PSA 83.2, QED 0.46
Compound (SMILES): CC(=O)N(C)C1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)C1
InChIKey: AWFVISZDKAPGAO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 593.58, ALogP 5.32, HBA 7, HBD 1, PSA 77.49, QED 0.4
Compound (SMILES): CNC1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)C1
InChIKey: VXNXKOQHRMWNCX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 551.54, ALogP 5.06, HBA 7, HBD 2, PSA 69.21, QED 0.43
Compound (SMILES): CN(C)[C@@H]1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)C1
InChIKey: PKILCYFBQFTXGK-LJQANCHMSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 1042 nM (pChEMBL 5.980000019073486)
Descriptors: MW 565.57, ALogP 5.4, HBA 7, HBD 1, PSA 60.42, QED 0.42
Compound (SMILES): CN(C)[C@H]1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)C1
InChIKey: PKILCYFBQFTXGK-IBGZPJMESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 565.57, ALogP 5.4, HBA 7, HBD 1, PSA 60.42, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N1CCCC(Nc2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)C1
InChIKey: CJEGOASZCHMBGO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 651.66, ALogP 7.07, HBA 8, HBD 2, PSA 95.51, QED 0.28
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(NC3CCCNC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: VZAFKJMMFIFKPS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 551.54, ALogP 5.42, HBA 7, HBD 3, PSA 78, QED 0.37
Compound (SMILES): CN1CCCC(Nc2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)C1
InChIKey: UKGUYMZTTOHLED-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 565.57, ALogP 5.76, HBA 7, HBD 2, PSA 69.21, QED 0.38
Compound (SMILES): CN(c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2)C1CCCN(C(=O)OC(C)(C)C)C1
InChIKey: UYKWYCSLAOFZHJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 665.68, ALogP 7.09, HBA 8, HBD 1, PSA 86.72, QED 0.29
Compound (SMILES): CN(c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2)C1CCCNC1
InChIKey: UNQRZPZKFDHQJJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 565.57, ALogP 5.45, HBA 7, HBD 2, PSA 69.21, QED 0.4
Compound (SMILES): CN1CCCC(N(C)c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)C1
InChIKey: GBYAZONQWPEDEC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 579.59, ALogP 5.79, HBA 7, HBD 1, PSA 60.42, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)N1CCCCC1CNc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIKey: QBAAPNYTIXKOSR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 665.68, ALogP 7.46, HBA 8, HBD 2, PSA 95.51, QED 0.26
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(NCC3CCCCN3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: VZEJNYBCKKADCX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 565.57, ALogP 5.81, HBA 7, HBD 3, PSA 78, QED 0.33
Compound (SMILES): CN1CCCCC1CNc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIKey: JZNBBUHXLHNYJX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 2277 nM (pChEMBL 5.639999866485596)
Descriptors: MW 579.59, ALogP 6.15, HBA 7, HBD 2, PSA 69.21, QED 0.34
Compound (SMILES): O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1cccc(C(F)(F)F)c1
InChIKey: AFCDUJHJWVOHTF-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of human AC8 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 351.26, ALogP 4.15, HBA 4, HBD 1, PSA 68.02, QED 0.72
Compound (SMILES): CC(CCc1ccc(Oc2ccc(OC(C)C)nc2)cc1)NC(=O)C1CC1
InChIKey: ZKLUUIYEAKAKIE-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 368.48, ALogP 4.51, HBA 4, HBD 1, PSA 60.45, QED 0.71
Compound (SMILES): CC(C)Oc1ccc(Oc2ccc(CC[C@H](C)NC(=O)C3CC3)cc2)cn1
InChIKey: ZKLUUIYEAKAKIE-INIZCTEOSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 368.48, ALogP 4.51, HBA 4, HBD 1, PSA 60.45, QED 0.71
Compound (SMILES): CC(CCc1ccc(Oc2ccc(OC(C)C)nc2)cc1)NC(N)=O
InChIKey: RIGADVBJTCKTTQ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 343.43, ALogP 3.65, HBA 4, HBD 2, PSA 86.47, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](C)CO[C@H]1CC[C@H](Oc2ccc(OC(C)C)nc2)CC1
InChIKey: CAVRJORLAWGDBN-XIRDDKMYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 350.46, ALogP 3.1, HBA 5, HBD 1, PSA 69.68, QED 0.78
Compound (SMILES): CC(=O)NCCC[C@H]1OC[C@H](Oc2ccc(OCc3ccccc3)cc2)CO1
InChIKey: CJOWXYBQBCABKM-HZCBDIJESA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of N-terminal His-tagged human recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.46, ALogP 3.3, HBA 5, HBD 1, PSA 66.02, QED 0.67
Compound (SMILES): CC(=O)NCCC[C@H]1OC[C@H](Oc2ccc(OC3CCCC3)cc2)CO1
InChIKey: LKVHUUGGRUJFML-MXVIHJGJSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of N-terminal His-tagged human recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 363.45, ALogP 3.04, HBA 5, HBD 1, PSA 66.02, QED 0.72
Compound (SMILES): CC(=O)NCCC[C@H]1OC[C@H](Oc2ccc(OCc3ccccc3)cn2)CO1
InChIKey: SWCJEMIHSBXCCO-XUTJKUGGSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of N-terminal His-tagged human recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 386.45, ALogP 2.7, HBA 6, HBD 1, PSA 78.91, QED 0.67
Compound (SMILES): CC(=O)NCCCc1ccc(Oc2ccc(OC3CCCC3)cn2)cc1
InChIKey: ZLKMOUBQZRCJNB-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of N-terminal His-tagged human recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.45, ALogP 4.26, HBA 4, HBD 1, PSA 60.45, QED 0.72
Compound (SMILES): CC(=O)NC(C)CCc1ccc(Oc2ccc(OC3CCCC3)cn2)cc1
InChIKey: JOPQLBJOBLLJOI-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of N-terminal His-tagged human recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 368.48, ALogP 4.65, HBA 4, HBD 1, PSA 60.45, QED 0.74
Compound (SMILES): CC(=O)NC(C)CCc1ccc(Oc2ccc(OCc3ccccc3)cn2)cc1
InChIKey: FTJMPQXZDSMHGV-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of N-terminal His-tagged human recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 390.48, ALogP 4.91, HBA 4, HBD 1, PSA 60.45, QED 0.56
Compound (SMILES): CC(=O)N[C@@H](C)CCc1ccc(Oc2ccc(OCc3ccccc3)cn2)cc1
InChIKey: FTJMPQXZDSMHGV-SFHVURJKSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of N-terminal His-tagged human recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 390.48, ALogP 4.91, HBA 4, HBD 1, PSA 60.45, QED 0.56
Compound (SMILES): CC(=O)NC(C)CCc1ccc(Oc2ccc(OCc3ccccc3)nc2)cc1
InChIKey: AZMYOENOJLRPHJ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of N-terminal His-tagged human recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 390.48, ALogP 4.91, HBA 4, HBD 1, PSA 60.45, QED 0.56
Compound (SMILES): CC(=O)NC(C)CCc1ccc(Oc2ccc(OC(C)C)cn2)cc1
InChIKey: NGIUAGMCGCGBQN-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of N-terminal His-tagged human recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 342.44, ALogP 4.12, HBA 4, HBD 1, PSA 60.45, QED 0.78
Compound (SMILES): CC(=O)N[C@@H](C)CCc1ccc(Oc2ccc(OC(C)C)cn2)cc1
InChIKey: NGIUAGMCGCGBQN-HNNXBMFYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of N-terminal His-tagged human recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 342.44, ALogP 4.12, HBA 4, HBD 1, PSA 60.45, QED 0.78
Compound (SMILES): CC(=O)N[C@@H](C)CCc1ccc(Oc2ccc(OC(C)C)nc2)cc1
InChIKey: CHLNWUAMDPEDES-HNNXBMFYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of N-terminal His-tagged human recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 342.44, ALogP 4.12, HBA 4, HBD 1, PSA 60.45, QED 0.78
Compound (SMILES): CC(=O)N[C@H](C)CCc1ccc(Oc2ccc(OC(C)C)nc2)cc1
InChIKey: CHLNWUAMDPEDES-OAHLLOKOSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of N-terminal His-tagged human recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 342.44, ALogP 4.12, HBA 4, HBD 1, PSA 60.45, QED 0.78