lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc(N(CC(Cl)Cl)CC(F)(F)F)ccc2[nH]1
InChIKey: FJYYODGEBOQVOI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 407.14, ALogP 4.72, HBA 2, HBD 1, PSA 36.1, QED 0.59
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc(N(CCC(F)(F)F)CC(F)(F)F)ccc2[nH]1
InChIKey: JKCIMYYCDWBLIR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 406.25, ALogP 4.87, HBA 2, HBD 1, PSA 36.1, QED 0.74
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc(N(CC(F)(F)F)CC(F)(F)C(F)(F)F)ccc2[nH]1
InChIKey: OAGSIVDGPGETCO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 442.23, ALogP 5.11, HBA 2, HBD 1, PSA 36.1, QED 0.67
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc(N(CCO)CC(F)(F)F)ccc2[nH]1
InChIKey: PFPIAAVBEPSGTQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 354.25, ALogP 2.91, HBA 3, HBD 2, PSA 56.33, QED 0.83
Compound (SMILES): O=c1ccc2cc(N(CC(F)(F)F)CC(F)(F)F)ccc2[nH]1
InChIKey: FWWVTQIQPUIKFW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 324.22, ALogP 3.46, HBA 2, HBD 1, PSA 36.1, QED 0.88
Compound (SMILES): Cc1cc(=O)[nH]c2ccc(N(CC(F)(F)F)CC(F)(F)F)cc12
InChIKey: VGAKCOHWSSQOBR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 338.25, ALogP 3.77, HBA 2, HBD 1, PSA 36.1, QED 0.87
Compound (SMILES): CCc1cc(=O)[nH]c2ccc(N(CC(F)(F)F)CC(F)(F)F)cc12
InChIKey: VEVDGOPJKLREFE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 352.28, ALogP 4.02, HBA 2, HBD 1, PSA 36.1, QED 0.84
Compound (SMILES): CCCc1cc(=O)[nH]c2ccc(N(CC(F)(F)F)CC(F)(F)F)cc12
InChIKey: CFNJVXQDHLLLEQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 366.31, ALogP 4.41, HBA 2, HBD 1, PSA 36.1, QED 0.8
Compound (SMILES): CC(C)c1cc(=O)[nH]c2ccc(N(CC(F)(F)F)CC(F)(F)F)cc12
InChIKey: VXYMFUUOLVWDBC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 366.31, ALogP 4.58, HBA 2, HBD 1, PSA 36.1, QED 0.8
Compound (SMILES): O=c1cc(C(F)F)c2cc(N(CC(F)(F)F)CC(F)(F)F)ccc2[nH]1
InChIKey: JGNFLKAWLFBPNJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 374.23, ALogP 4.4, HBA 2, HBD 1, PSA 36.1, QED 0.81
Compound (SMILES): O=c1cc(Cl)c2cc(N(CC(F)(F)F)CC(F)(F)F)ccc2[nH]1
InChIKey: DHGDSKLRFDOJEF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 358.67, ALogP 4.11, HBA 2, HBD 1, PSA 36.1, QED 0.84
Compound (SMILES): O=c1cc(Br)c2cc(N(CC(F)(F)F)CC(F)(F)F)ccc2[nH]1
InChIKey: OVFZJKAKVGZHJD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 403.12, ALogP 4.22, HBA 2, HBD 1, PSA 36.1, QED 0.78
Compound (SMILES): COc1cc(=O)[nH]c2ccc(N(CC(F)(F)F)CC(F)(F)F)cc12
InChIKey: BTROHMUXWYCPAN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 354.25, ALogP 3.47, HBA 3, HBD 1, PSA 45.33, QED 0.86
Compound (SMILES): O=c1cc(O)c2cc(N(CC(F)(F)F)CC(F)(F)F)ccc2[nH]1
InChIKey: SMMFLUXSBYESHE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 340.22, ALogP 3.16, HBA 3, HBD 2, PSA 56.33, QED 0.84
Compound (SMILES): C[C@@H](N(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1)C(F)(F)F
InChIKey: SUBOLNIDKQTFIM-SSDOTTSWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 406.25, ALogP 4.87, HBA 2, HBD 1, PSA 36.1, QED 0.74
Compound (SMILES): C[C@H](N(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1)C(F)(F)F
InChIKey: SUBOLNIDKQTFIM-ZETCQYMHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 406.25, ALogP 4.87, HBA 2, HBD 1, PSA 36.1, QED 0.74
Compound (SMILES): C[C@H](CCl)N(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: AUIQVMLZIOYPBH-MRVPVSSYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 386.72, ALogP 4.54, HBA 2, HBD 1, PSA 36.1, QED 0.62
Compound (SMILES): C[C@@H](CCl)N(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: AUIQVMLZIOYPBH-QMMMGPOBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 386.72, ALogP 4.54, HBA 2, HBD 1, PSA 36.1, QED 0.62
Compound (SMILES): Cc1cc(=O)[nH]c2ccc(N(CC(C)C)CC(F)(F)F)cc12
InChIKey: OOOLNPUNGQAGSY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 312.33, ALogP 3.86, HBA 2, HBD 1, PSA 36.1, QED 0.93
Compound (SMILES): C[C@@H](N)Cc1c2c(c(CO)c3c1OCC3)OCC2
InChIKey: AMGLAEZGLRXYHT-MRVPVSSYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [125I]DOI from 5HT2A receptor in rat cerebral cortex
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 249.31, ALogP 0.94, HBA 4, HBD 2, PSA 64.71, QED 0.84
Compound (SMILES): COCc1c2c(c(C[C@@H](C)N)c3c1OCC3)OCC2
InChIKey: VDHZRXVDGRXINI-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [125I]DOI from 5HT2A receptor in rat cerebral cortex
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 263.34, ALogP 1.59, HBA 4, HBD 1, PSA 53.71, QED 0.9
Compound (SMILES): COCCOCc1c2c(c(C[C@@H](C)N)c3c1OCC3)OCC2
InChIKey: LSJOUYHVPXKFHU-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [125I]DOI from 5HT2A receptor in rat cerebral cortex
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 307.39, ALogP 1.61, HBA 5, HBD 1, PSA 62.94, QED 0.78
Compound (SMILES): C[C@@H](N)Cc1c2c(c(COCC(=O)Oc3ccccc3)c3c1OCC3)OCC2
InChIKey: IYCCUZBPGUYMNP-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [125I]DOI from 5HT2A receptor in rat cerebral cortex
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 383.44, ALogP 2.57, HBA 6, HBD 1, PSA 80.01, QED 0.58
Compound (SMILES): COC(=O)c1c2c(c(C[C@@H](C)N)c3c1OCC3)OCC2
InChIKey: FUCOQRWJIPYTDX-MRVPVSSYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [125I]DOI from 5HT2A receptor in rat cerebral cortex
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 277.32, ALogP 1.23, HBA 5, HBD 1, PSA 70.78, QED 0.84
Compound (SMILES): COC(=O)CCc1c2c(c(C[C@@H](C)N)c3c1OCC3)OCC2
InChIKey: DKCCRYPEJSCPEB-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [125I]DOI from 5HT2A receptor in rat cerebral cortex
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 305.37, ALogP 1.55, HBA 5, HBD 1, PSA 70.78, QED 0.84
Compound (SMILES): C[C@@H](N)Cc1c2c(c(CC(=O)O)c3c1OCC3)OCC2
InChIKey: AMSVLZBGRDULNS-MRVPVSSYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [125I]DOI from 5HT2A receptor in rat cerebral cortex
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 277.32, ALogP 1.07, HBA 4, HBD 2, PSA 81.78, QED 0.86
Compound (SMILES): C[C@@H](N)Cc1c2c(c(CCC(=O)O)c3c1OCC3)OCC2
InChIKey: TZUQOPZXSVCNQP-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [125I]DOI from 5HT2A receptor in rat cerebral cortex
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 291.35, ALogP 1.46, HBA 4, HBD 2, PSA 81.78, QED 0.86
Compound (SMILES): Cc1noc(-c2c3c(c(C[C@@H](C)N)c4c2OCC4)OCC3)n1
InChIKey: UMSUJVPMNJMGJF-MRVPVSSYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [125I]DOI from 5HT2A receptor in rat cerebral cortex
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 301.35, ALogP 1.8, HBA 6, HBD 1, PSA 83.4, QED 0.93
Compound (SMILES): Cc1noc(Cc2c3c(c(C[C@@H](C)N)c4c2OCC4)OCC3)n1
InChIKey: WBYWETHMETVDKR-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [125I]DOI from 5HT2A receptor in rat cerebral cortex
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 315.37, ALogP 1.73, HBA 6, HBD 1, PSA 83.4, QED 0.92
Compound (SMILES): Cc1noc(CCc2c3c(c(C[C@@H](C)N)c4c2OCC4)OCC3)n1
InChIKey: SNUHFSRRAHQKDD-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [125I]DOI from 5HT2A receptor in rat cerebral cortex
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 329.4, ALogP 1.92, HBA 6, HBD 1, PSA 83.4, QED 0.9
Compound (SMILES): Cc1noc(Cc2c3ccoc3c(C[C@@H](C)N)c3ccoc23)n1
InChIKey: UNRRKECLBBYMNW-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [125I]DOI from 5HT2A receptor in rat cerebral cortex
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 311.34, ALogP 3.35, HBA 6, HBD 1, PSA 91.22, QED 0.62
Compound (SMILES): C[C@@H](N)Cc1c2ccoc2c(CO)c2ccoc12
InChIKey: FDRFLIMLVDNQAP-MRVPVSSYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [125I]DOI from 5HT2A receptor in rat cerebral cortex
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 245.28, ALogP 2.56, HBA 4, HBD 2, PSA 72.53, QED 0.74
Compound (SMILES): COCc1c2ccoc2c(C[C@@H](C)N)c2ccoc12
InChIKey: JHGKNOZNVVGTDV-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [125I]DOI from 5HT2A receptor in rat cerebral cortex
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 259.3, ALogP 3.22, HBA 4, HBD 1, PSA 61.53, QED 0.78
Compound (SMILES): C[C@@H](N)[C@@H](O)c1c2c(c(Br)c3c1OCC3)OCC2
InChIKey: KVNVBZLTIQWYEK-KSBSHMNSSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [125I]DOI from 5HT2A receptor in rat cerebral cortex
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 314.18, ALogP 1.7, HBA 4, HBD 2, PSA 64.71, QED 0.87
Compound (SMILES): C[C@@H](N)[C@H](O)c1c2c(c(Br)c3c1OCC3)OCC2
InChIKey: KVNVBZLTIQWYEK-KBUNVGBDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [125I]DOI from 5HT2A receptor in rat cerebral cortex
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 314.18, ALogP 1.7, HBA 4, HBD 2, PSA 64.71, QED 0.87
Compound (SMILES): COc1cccc(OC)c1-c1cccc(CCN(C)C)c1
InChIKey: KEZANYAKTRIHDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at 5-HT1A receptor (unknown origin)
Measurement: Ki = 4826 nM (pChEMBL 5.320000171661377)
Descriptors: MW 285.39, ALogP 3.47, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): Cc1ccccc1-c1cccc(CCN(C)C)c1
InChIKey: HOMNPSYKSQTOHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 in sf9 cells
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 239.36, ALogP 3.77, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): COc1ccccc1-c1cccc(CCN(C)C)c1
InChIKey: JVXAQBSXVBJSMO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 in sf9 cells
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 255.36, ALogP 3.47, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Cc1cccc(C)c1-c1cccc(CCN(C)C)c1
InChIKey: LTJIRTYYFFZVOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 in sf9 cells
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 253.39, ALogP 4.07, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Cc1ccccc1-c1cccc(CCN)c1
InChIKey: KQRAKUVQYREATE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 in sf9 cells
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 211.31, ALogP 3.16, HBA 1, HBD 1, PSA 26.02, QED 0.83
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CC[C@H](C[C@H]1c1ccc(C)c(F)c1)N2
InChIKey: QDZIBQWKRRRXAL-OSRDXIQISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in HEK293 cells
Measurement: Ki = 6.42 nM (pChEMBL 8.1899995803833)
Descriptors: MW 277.34, ALogP 2.53, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CC[C@H](C[C@H]1c1ccc(C)cc1)N2
InChIKey: YUMUSCBAOZYAIX-BARDWOONSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells
Measurement: Ki = 4.88 nM (pChEMBL 8.3100004196167)
Descriptors: MW 259.35, ALogP 2.39, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CC[C@H](C[C@H]1c1ccc(I)cc1)N2
InChIKey: IBOZZWGMZPMXBO-RQJABVFESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells
Measurement: Ki = 1.98 nM (pChEMBL 8.699999809265137)
Descriptors: MW 371.22, ALogP 2.69, HBA 3, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): C=Cc1ccc([C@@H]2C[C@H]3CC[C@@H](N3)[C@H]2C(=O)OC)cc1
InChIKey: KHYFCJWXLVZFLY-QXSJWSMHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells
Measurement: Ki = 4.67 nM (pChEMBL 8.329999923706055)
Descriptors: MW 271.36, ALogP 2.73, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): C#Cc1ccc([C@@H]2C[C@H]3CC[C@@H](N3)[C@H]2C(=O)OC)cc1
InChIKey: TYFSSZYOVLRLQK-QXSJWSMHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells
Measurement: Ki = 3.45 nM (pChEMBL 8.460000038146973)
Descriptors: MW 269.34, ALogP 2.06, HBA 3, HBD 1, PSA 38.33, QED 0.66
Compound (SMILES): COCCOCCCSc1ccc(C(=O)Nc2ccc(C#N)cc2C(=O)O)cn1
InChIKey: GYSOXTXXNBQBHP-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 415.47, ALogP 3.05, HBA 7, HBD 2, PSA 121.54, QED 0.42
Compound (SMILES): CCCC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1N
InChIKey: IYTDSNSLAQHLJL-XIRDDKMYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 318.46, ALogP 3.14, HBA 4, HBD 1, PSA 47.72, QED 0.91
Compound (SMILES): CCCCC1CN(C2CCCCC2)CCC1N
InChIKey: MOCHGBZSRBVYPK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 45200 nM (pChEMBL 4.340000152587891)
Descriptors: MW 238.42, ALogP 3.16, HBA 2, HBD 1, PSA 29.26, QED 0.81
Compound (SMILES): CCCCC1CN(C(c2ccccc2)c2ccccc2)CCC1N
InChIKey: OJLIZWWFCLNTKT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 322.5, ALogP 4.62, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): CCCC[C@H]1CN(c2ccccc2)CC[C@H]1N
InChIKey: YRWPYATYRUCVQO-DZGCQCFKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 232.37, ALogP 3.03, HBA 2, HBD 1, PSA 29.26, QED 0.86
Compound (SMILES): CCCC[C@@H]1CN(c2ccccc2)CC[C@H]1N
InChIKey: YRWPYATYRUCVQO-UKRRQHHQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 232.37, ALogP 3.03, HBA 2, HBD 1, PSA 29.26, QED 0.86
Compound (SMILES): CCCC[C@H]1CN(c2ccc(Oc3ccccc3)cc2)CC[C@H]1N
InChIKey: MJPQDQGCCPPUBX-LAUBAEHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 324.47, ALogP 4.82, HBA 3, HBD 1, PSA 38.49, QED 0.83
Compound (SMILES): CCCC[C@@H]1CN(c2ccc(Oc3ccccc3)cc2)CC[C@H]1N
InChIKey: MJPQDQGCCPPUBX-DYESRHJHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 324.47, ALogP 4.82, HBA 3, HBD 1, PSA 38.49, QED 0.83
Compound (SMILES): CCCCC1CN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC1N
InChIKey: OTPNVPYDTCYPTA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 368.36, ALogP 5.07, HBA 2, HBD 1, PSA 29.26, QED 0.75
Compound (SMILES): CCCC[C@H]1CN(c2cc(OC)cc(C(F)(F)F)c2)CC[C@H]1N
InChIKey: PREGFYVMCPMPHS-BLLLJJGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 330.39, ALogP 4.06, HBA 3, HBD 1, PSA 38.49, QED 0.88
Compound (SMILES): CCCCC1CN(c2cc(OC)cc(C(F)(F)F)c2)CCC1N
InChIKey: PREGFYVMCPMPHS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 330.39, ALogP 4.06, HBA 3, HBD 1, PSA 38.49, QED 0.88
Compound (SMILES): CCCC[C@H]1CN(c2ccc(OC)c(-c3ccccc3)c2)CC[C@H]1N
InChIKey: AVKIJLCUJVRYSR-GHTZIAJQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 338.5, ALogP 4.71, HBA 3, HBD 1, PSA 38.49, QED 0.83
Compound (SMILES): CCCC[C@H]1CN(c2ccc(Cl)c(C(F)(F)F)c2)CC[C@H]1N
InChIKey: ONVTUIYGLSRBSW-XHDPSFHLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 334.81, ALogP 4.7, HBA 2, HBD 1, PSA 29.26, QED 0.86
Compound (SMILES): CCCCC1CN(c2ccc(Cl)c(C(F)(F)F)c2)CCC1N
InChIKey: ONVTUIYGLSRBSW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 334.81, ALogP 4.7, HBA 2, HBD 1, PSA 29.26, QED 0.86
Compound (SMILES): CCCC[C@H]1CN(c2ccc(OC)c(OC)c2)CCC1N
InChIKey: DEDNGCQZFJUMFR-CFMCSPIPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 292.42, ALogP 3.05, HBA 4, HBD 1, PSA 47.72, QED 0.88
Compound (SMILES): CCCC[C@@H]1CN(c2ccc(OC)c(OC)c2)CC[C@H]1N
InChIKey: DEDNGCQZFJUMFR-UKRRQHHQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 292.42, ALogP 3.05, HBA 4, HBD 1, PSA 47.72, QED 0.88
Compound (SMILES): CCCC[C@H]1CN(c2cc(OC)c(OC)c(OC)c2)CC[C@H]1N
InChIKey: NOBFIONRQAMSPU-DZGCQCFKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 322.45, ALogP 3.06, HBA 5, HBD 1, PSA 56.95, QED 0.84
Compound (SMILES): CCCC[C@@H]1CN(c2cc(OC)c(OC)c(OC)c2)CC[C@H]1N
InChIKey: NOBFIONRQAMSPU-UKRRQHHQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 322.45, ALogP 3.06, HBA 5, HBD 1, PSA 56.95, QED 0.84
Compound (SMILES): CCCC[C@H]1CN(c2ccc(Cl)c(Cl)c2)CC[C@H]1N
InChIKey: PQJAMNXJDPPQCC-XHDPSFHLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 301.26, ALogP 4.34, HBA 2, HBD 1, PSA 29.26, QED 0.9
Compound (SMILES): CCCC[C@H]1CN(c2ccc3ccccc3c2)CC[C@H]1N
InChIKey: LEZQUXKWZPJUPV-PKOBYXMFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 282.43, ALogP 4.18, HBA 2, HBD 1, PSA 29.26, QED 0.91
Compound (SMILES): CCCC[C@@H]1CN(c2ccc3ccccc3c2)CC[C@H]1N
InChIKey: LEZQUXKWZPJUPV-IEBWSBKVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 282.43, ALogP 4.18, HBA 2, HBD 1, PSA 29.26, QED 0.91
Compound (SMILES): CCCCC1CN(c2cccc3c2CCCC3)CCC1N
InChIKey: WOVLGDOHAFGINE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 286.46, ALogP 3.91, HBA 2, HBD 1, PSA 29.26, QED 0.91
Compound (SMILES): CCCCC1CN(c2cccc3ccccc23)CCC1N
InChIKey: CPKGFALQFTVZTA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 282.43, ALogP 4.18, HBA 2, HBD 1, PSA 29.26, QED 0.91
Compound (SMILES): COc1ccc(N2CCC(N)C(c3ccc(C)cc3)C2)cc1OC
InChIKey: COFQOLZLTHNISM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 326.44, ALogP 3.33, HBA 4, HBD 1, PSA 47.72, QED 0.94
Compound (SMILES): COc1ccc(N2CCC(N)C(c3ccc(C)c(C)c3)C2)cc1OC
InChIKey: WKWHPPKMVLQTBL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 340.47, ALogP 3.64, HBA 4, HBD 1, PSA 47.72, QED 0.92
Compound (SMILES): COc1ccc(N2CCC(N)C(c3cccc(C)c3)C2)cc1OC
InChIKey: DQJXBZGPJVSWFI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 326.44, ALogP 3.33, HBA 4, HBD 1, PSA 47.72, QED 0.94
Compound (SMILES): COc1cccc(C2CN(c3ccc(OC)c(OC)c3)CCC2N)c1
InChIKey: JIDSRABYUSVIKD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 342.44, ALogP 3.03, HBA 5, HBD 1, PSA 56.95, QED 0.91
Compound (SMILES): COc1ccc(N2CCC(N)C(c3ccccn3)C2)cc1OC
InChIKey: BXQOXJQZJVWZOG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 313.4, ALogP 2.42, HBA 5, HBD 1, PSA 60.61, QED 0.94
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1C[C@@H](N)[C@@H](c3ccccc3)CN1CC2
InChIKey: SMODDRVTJLDYMF-QRVBRYPASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 338.45, ALogP 3.12, HBA 4, HBD 1, PSA 47.72, QED 0.93
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](c3ccccc3)CN1CC2
InChIKey: SMODDRVTJLDYMF-QYZOEREBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 338.45, ALogP 3.12, HBA 4, HBD 1, PSA 47.72, QED 0.93
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1CC(N)[C@@H](c3ccccc3)CN1CC2
InChIKey: SMODDRVTJLDYMF-KGNCLDLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 338.45, ALogP 3.12, HBA 4, HBD 1, PSA 47.72, QED 0.93
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1C[C@@H](N)[C@@H](c3ccccn3)CN1CC2
InChIKey: FFLBDSTUBRCPSQ-JZXOWHBKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 339.44, ALogP 2.51, HBA 5, HBD 1, PSA 60.61, QED 0.93
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](c3ccccn3)CN1CC2
InChIKey: FFLBDSTUBRCPSQ-BQFCYCMXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 339.44, ALogP 2.51, HBA 5, HBD 1, PSA 60.61, QED 0.93
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1C[C@@H](N)[C@@H](c3ccc(C)cc3)CN1CC2
InChIKey: GERWSPQMPFXVPW-AQNXPRMDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 10590 nM (pChEMBL 4.96999979019165)
Descriptors: MW 352.48, ALogP 3.43, HBA 4, HBD 1, PSA 47.72, QED 0.92
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](c3ccc(C)cc3)CN1CC2
InChIKey: GERWSPQMPFXVPW-AABGKKOBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 352.48, ALogP 3.43, HBA 4, HBD 1, PSA 47.72, QED 0.92
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1C[C@@H](N)[C@@H](c3ccc(C)c(C)c3)CN1CC2
InChIKey: CQWXMPWVHXTPMA-NJYVYQBISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 9380 nM (pChEMBL 5.03000020980835)
Descriptors: MW 366.51, ALogP 3.73, HBA 4, HBD 1, PSA 47.72, QED 0.9
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](c3ccc(C)c(C)c3)CN1CC2
InChIKey: CQWXMPWVHXTPMA-HKBOAZHASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 366.51, ALogP 3.73, HBA 4, HBD 1, PSA 47.72, QED 0.9
Compound (SMILES): COc1cccc([C@H]2CN3CCc4cc(OC)c(OC)cc4[C@@H]3C[C@@H]2N)c1
InChIKey: ZQWRLMAEBNBJTD-AABGKKOBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 368.48, ALogP 3.13, HBA 5, HBD 1, PSA 56.95, QED 0.9
Compound (SMILES): COc1cccc([C@H]2CN3CCc4cc(OC)c(OC)cc4[C@@H]3C[C@H]2N)c1
InChIKey: ZQWRLMAEBNBJTD-AQNXPRMDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 368.48, ALogP 3.13, HBA 5, HBD 1, PSA 56.95, QED 0.9
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1C[C@@H](N)[C@@H](c3cccc(C)c3)CN1CC2
InChIKey: RQVOZSFAHBOBFK-AQNXPRMDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 352.48, ALogP 3.43, HBA 4, HBD 1, PSA 47.72, QED 0.92
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](c3cccc(C)c3)CN1CC2
InChIKey: RQVOZSFAHBOBFK-AABGKKOBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 352.48, ALogP 3.43, HBA 4, HBD 1, PSA 47.72, QED 0.92
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1C[C@@H](N)[C@@H](c3cccc(Cl)c3)CN1CC2
InChIKey: ZJDLPRJGRPALAH-QRVBRYPASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 372.9, ALogP 3.77, HBA 4, HBD 1, PSA 47.72, QED 0.89
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](c3cccc(Cl)c3)CN1CC2
InChIKey: ZJDLPRJGRPALAH-QYZOEREBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 372.9, ALogP 3.77, HBA 4, HBD 1, PSA 47.72, QED 0.89
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1CC(N)[C@@H](c3cccc(C)c3)CN1CC2
InChIKey: RQVOZSFAHBOBFK-ITIDOPETSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 352.48, ALogP 3.43, HBA 4, HBD 1, PSA 47.72, QED 0.92
Compound (SMILES): Cc1cc(SCc2nsc(-c3ccc(C(F)(F)F)cc3)n2)ccc1OC(C)(C)C(=O)O
InChIKey: RJFFDLMVDVMUFD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha expressed in HEK293 cells by measuring Gal4 luciferase reporter activity
Measurement: EC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 468.52, ALogP 6.07, HBA 6, HBD 1, PSA 72.31, QED 0.42
Compound (SMILES): Cc1cc(SCc2nsc(-c3ccc(OC(F)(F)F)cc3)n2)ccc1OC(C)(C)C(=O)O
InChIKey: LEZYIYZIYKDSJI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha expressed in HEK293 cells by measuring Gal4 luciferase reporter activity
Measurement: EC50 = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 484.52, ALogP 5.95, HBA 7, HBD 1, PSA 81.54, QED 0.4
Compound (SMILES): Cn1nccc1CNc1cc(Br)c2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: MAYWOFDKFGTRIG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 by ELISA
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 485.75, ALogP 5.75, HBA 6, HBD 2, PSA 78.56, QED 0.38
Compound (SMILES): Cn1cncc1CNc1cc(Cl)c2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: RRBDDKXQELPXIB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 441.3, ALogP 5.64, HBA 6, HBD 2, PSA 78.56, QED 0.42
Compound (SMILES): OC1(c2nccs2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: KMJROISJSLAXMZ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I][Tyr14]nociceptin FQ from human NOP receptor expressed in CHO cell membrane
Measurement: Ki = 1273 nM (pChEMBL 5.889999866485596)
Descriptors: MW 350.49, ALogP 4.22, HBA 4, HBD 1, PSA 36.36, QED 0.77
Compound (SMILES): O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)C(c1ccsc1)C1CCCCC1
InChIKey: MDTOMNUAYIKKBL-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Displacement of [125I]C3a from human C3a receptor expressed in HMC1 cells co-expressing aequorin
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 439.63, ALogP 4.55, HBA 4, HBD 1, PSA 62.3, QED 0.69
Compound (SMILES): COc1ccc(N2Cc3cccc(C)c3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: WUJDPKNBJZMFGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 394.52, ALogP 4.27, HBA 4, HBD 0, PSA 42.01, QED 0.73
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2cccc(OCC(C)C)c2C)s1
InChIKey: REPSPRDWMLAFPI-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 372.49, ALogP 4.15, HBA 5, HBD 1, PSA 60.45, QED 0.77
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(OCC(C)C)cc2CN(C)C)s1
InChIKey: QJYURRFMHKSEBD-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.56, ALogP 3.91, HBA 6, HBD 1, PSA 63.69, QED 0.66
Compound (SMILES): C=Cc1cc(OCC(C)C)ccc1Oc1ncc(C#CC(C)NC(C)=O)s1
InChIKey: UGPIRPXTHBVUDE-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 384.5, ALogP 4.49, HBA 5, HBD 1, PSA 60.45, QED 0.71
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(OCC(C)C)cc2CO)s1
InChIKey: OMFHWMCQIMSSCM-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 388.49, ALogP 3.34, HBA 6, HBD 2, PSA 80.68, QED 0.71
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(OCC(C)C)cc2/C=N\O)s1
InChIKey: LISPTOZVYPAEQL-YVNNLAQVSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 401.49, ALogP 3.65, HBA 7, HBD 2, PSA 93.04, QED 0.32
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(OCC(C)C)cc2C#N)s1
InChIKey: KQCOPHMOIDZNHW-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 383.47, ALogP 3.72, HBA 6, HBD 1, PSA 84.24, QED 0.77
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(OCC(C)C)cc2N)s1
InChIKey: VFCWKZFPARAKJK-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 373.48, ALogP 3.43, HBA 6, HBD 2, PSA 86.47, QED 0.6
Compound (SMILES): CC(=O)Nc1cc(OCC(C)C)ccc1Oc1ncc(C#CC(C)NC(C)=O)s1
InChIKey: YDORTMOKIVVOGL-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.52, ALogP 3.8, HBA 6, HBD 2, PSA 89.55, QED 0.67
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(OCC(C)C)cc2C=O)s1
InChIKey: IBUXRCXFFBUKEW-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 386.47, ALogP 3.66, HBA 6, HBD 1, PSA 77.52, QED 0.58
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(OCC(C)C)cc2C)s1
InChIKey: FHNWBOFIOKDQPP-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 372.49, ALogP 4.15, HBA 5, HBD 1, PSA 60.45, QED 0.77
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(OCC(C)C)cc2[N+](=O)[O-])s1
InChIKey: ITBFHEKHMPMDST-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 403.46, ALogP 3.75, HBA 7, HBD 1, PSA 103.59, QED 0.43
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(OCC3CCOC3)cc2Cl)s1
InChIKey: UMERQFPLBMFMDI-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 420.92, ALogP 3.88, HBA 6, HBD 1, PSA 69.68, QED 0.72
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(OCC(C)C)cc2F)s1
InChIKey: XZWVEEZNNVAOOB-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 376.45, ALogP 3.99, HBA 5, HBD 1, PSA 60.45, QED 0.77
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(OCC(C)C)cc2Br)s1
InChIKey: IQXGHFONIMELNX-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 437.36, ALogP 4.61, HBA 5, HBD 1, PSA 60.45, QED 0.67
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(OC3CCCCC3)cc2Cl)s1
InChIKey: OLPMYYDZKUUWGE-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 418.95, ALogP 5.18, HBA 5, HBD 1, PSA 60.45, QED 0.68
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(OCC3CCCCC3)cc2Cl)s1
InChIKey: AGCXZCRKZJDUMK-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 432.97, ALogP 5.42, HBA 5, HBD 1, PSA 60.45, QED 0.62
Compound (SMILES): CCCOc1ccc(Oc2ncc(C#CC(C)NC(C)=O)s2)c(Cl)c1
InChIKey: SJFAMXTYWMERNM-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 378.88, ALogP 4.25, HBA 5, HBD 1, PSA 60.45, QED 0.76
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(OCC3CC3)cc2Cl)s1
InChIKey: ZHGFQYGTIFIGPF-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 390.89, ALogP 4.25, HBA 5, HBD 1, PSA 60.45, QED 0.75
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: LZKBNKKHNKAGAE-ZQWBWPFKSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at neuropeptide Y Y2 receptor in human SMS-KAN cells
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 1787.11
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O)[C@@H](C)O
InChIKey: IHSIPKIMFQABOW-OBLSRVSHSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2 receptor in KAN-TS cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1890.26
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: FEIUEMPBBZHTPR-OBLSRVSHSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2 receptor in KAN-TS cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1890.26
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(OC(C)C)cc2Cl)s1
InChIKey: YFLQCLAZJHGEMH-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 378.88, ALogP 4.25, HBA 5, HBD 1, PSA 60.45, QED 0.79
Compound (SMILES): CC(=O)NC(C)C#Cc1cnc(Oc2ccc(OCC(C)C)cc2Cl)s1
InChIKey: ITUWNNHYYVXZSI-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 392.91, ALogP 4.5, HBA 5, HBD 1, PSA 60.45, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)c1ccc(C#N)cc1)C(=O)O
InChIKey: HXSAWUQKNZJUNW-PMACEKPBSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of STAT1 dimer DNA binding activity after 30 mins
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 503.45, ALogP 1.99, HBA 6, HBD 5, PSA 186.05, QED 0.29
Compound (SMILES): CC(C)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)c1ccc(C#N)cc1
InChIKey: NJMFXDXGAQKJCL-ZEQRLZLVSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 dimer DNA binding activity after 30 mins
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 558.57, ALogP 2.67, HBA 6, HBD 5, PSA 177.85, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)c1ccc(C#N)cc1)C(=O)NC1CCCCC1
InChIKey: ZFXIMUSPVDQCIE-UIOOFZCWSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 dimer DNA binding activity after 30 mins
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 584.61, ALogP 3.35, HBA 6, HBD 5, PSA 177.85, QED 0.24
Compound (SMILES): COc1cccc(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)c2ccc(C#N)cc2)c1
InChIKey: SMJGQTJUQHWTMM-SVBPBHIXSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 dimer DNA binding activity after 30 mins
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 608.59, ALogP 3.55, HBA 7, HBD 5, PSA 187.08, QED 0.18
Compound (SMILES): N#Cc1c(NC(=O)c2ccsc2)sc2c1CCCC2
InChIKey: ZTTGYKSKKUNFSG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human truncated JNK3
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 288.4, ALogP 3.81, HBA 4, HBD 1, PSA 52.89, QED 0.91
Compound (SMILES): N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCC2
InChIKey: WQGDQGAFSDMBLA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.43, ALogP 4.9, HBA 3, HBD 1, PSA 52.89, QED 0.73
Compound (SMILES): N#Cc1c(NC(=O)c2ccc(F)c3ccccc23)sc2c1CCCC2
InChIKey: WTBQHGKQMCKGNX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant full length JNK1alpha1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.42, ALogP 5.04, HBA 3, HBD 1, PSA 52.89, QED 0.7
Compound (SMILES): N#Cc1c(NC(=O)c2ccccc2)sc2c1CCCC2
InChIKey: OKFHWMLGUMHKFC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant full length JNK1alpha1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.37, ALogP 3.75, HBA 3, HBD 1, PSA 52.89, QED 0.91
Compound (SMILES): N#Cc1c(NC(=O)c2ccc(F)cc2)sc2c1CCCC2
InChIKey: ONINFKOEYCCERZ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 919 nM (pChEMBL 6.039999961853027)
Descriptors: MW 300.36, ALogP 3.89, HBA 3, HBD 1, PSA 52.89, QED 0.91
Compound (SMILES): N#Cc1c(NC(=O)c2ccccc2F)sc2c1CCCC2
InChIKey: YVYPYORTKAIUGJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant full length JNK1alpha1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.36, ALogP 3.89, HBA 3, HBD 1, PSA 52.89, QED 0.91
Compound (SMILES): N#Cc1c(NC(=O)c2ccccc2Br)sc2c1CCCC2
InChIKey: UTVJDJGOECBNNT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human recombinant full length JNK1alpha1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.26, ALogP 4.51, HBA 3, HBD 1, PSA 52.89, QED 0.86
Compound (SMILES): N#Cc1c(NC(=O)Cc2ccccc2)sc2c1CCCC2
InChIKey: XAECXGNGYGUEJS-UHFFFAOYSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30083
Assay: Antagonist activity at vasoactive intestinal peptide receptor 1 in rat RKE cells assessed as inhibition of VIP-induced intracellular cAMP accumulation incubated for 10 mins prior to VIP-stimulation measured after 30 mins by HTRF assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 296.39, ALogP 3.68, HBA 3, HBD 1, PSA 52.89, QED 0.94
Compound (SMILES): N#Cc1c(NC(=O)Cc2ccccc2Br)sc2c1CCCC2
InChIKey: TZCIQCNJFXCYEF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human truncated JNK3
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.29, ALogP 4.44, HBA 3, HBD 1, PSA 52.89, QED 0.86
Compound (SMILES): N#Cc1c(NC(=O)CN2CCOCC2)sc2c1CCCC2
InChIKey: CWJNUEJVFIPZQN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human truncated JNK3
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.4, ALogP 1.77, HBA 5, HBD 1, PSA 65.36, QED 0.92
Compound (SMILES): N#Cc1c(NC(=O)C2CCCCC2)sc2c1CCCC2
InChIKey: HABPUSRRADTLAQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human truncated JNK3
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 288.42, ALogP 4.02, HBA 3, HBD 1, PSA 52.89, QED 0.89