lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(CCC)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: HFWOWAKTWKSIBL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human androgen receptor expressed in MDA-MB-453 cells by whole cell receptor binding assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 312.34, ALogP 4.17, HBA 2, HBD 1, PSA 36.1, QED 0.9
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc(N(CC(F)F)CC(F)F)ccc2[nH]1
InChIKey: PIEJFKYQUZWPRV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 356.24, ALogP 3.88, HBA 2, HBD 1, PSA 36.1, QED 0.83
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc(N(CC(F)F)CC(F)(F)Cl)ccc2[nH]1
InChIKey: GNGVFMOKCYNONK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 390.69, ALogP 4.45, HBA 2, HBD 1, PSA 36.1, QED 0.6
Compound (SMILES): CN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: MZELXAYIZFSQPF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 324.22, ALogP 3.55, HBA 2, HBD 1, PSA 36.1, QED 0.86
Compound (SMILES): CCCN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: CWFIGPZKUGSTDW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 352.28, ALogP 4.33, HBA 2, HBD 1, PSA 36.1, QED 0.83
Compound (SMILES): CCCCN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: WJQSBUBHFPBEBS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 366.31, ALogP 4.72, HBA 2, HBD 1, PSA 36.1, QED 0.78
Compound (SMILES): CC(C)N(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: UORGJVLZISAFQQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 352.28, ALogP 4.32, HBA 2, HBD 1, PSA 36.1, QED 0.84
Compound (SMILES): CC(C)(C)CN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: SSCNATXKRJIYOP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 380.33, ALogP 4.96, HBA 2, HBD 1, PSA 36.1, QED 0.76
Compound (SMILES): CC(C)(C)CCN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: HXTATRHJVMMNPI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 394.36, ALogP 5.35, HBA 2, HBD 1, PSA 36.1, QED 0.71
Compound (SMILES): CCC(C)N(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: RGHUVUPNSICPDI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 366.31, ALogP 4.71, HBA 2, HBD 1, PSA 36.1, QED 0.8
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc(N(CC(F)F)CC(F)(F)F)ccc2[nH]1
InChIKey: ISVCAFNMNCASTQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 374.23, ALogP 4.18, HBA 2, HBD 1, PSA 36.1, QED 0.82
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc(N(CCCl)CC(F)(F)F)ccc2[nH]1
InChIKey: SELMPKRPYFWUEW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human AR
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 372.7, ALogP 4.15, HBA 2, HBD 1, PSA 36.1, QED 0.65
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: Binding affinity to human AR
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
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: Binding affinity to human AR
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
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: Binding affinity to human AR
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
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: Binding affinity to human AR
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
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: Binding affinity to human AR
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
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: Binding affinity to human AR
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
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: Binding affinity to human AR
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
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: Antagonist activity at human AR
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
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: Binding affinity to human AR
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
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: Binding affinity to human AR
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
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: Binding affinity to human AR
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
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: Binding affinity to human AR
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
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: Binding affinity to human AR
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
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: Binding affinity to human AR
Measurement: Ki = 1000 nM (pChEMBL 6)
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: Binding affinity to human AR
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
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: Binding affinity to human AR
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
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: Binding affinity to human AR
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
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: Binding affinity to human AR
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
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: Binding affinity to human AR
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
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: Agonist activity at 5HT2A receptor in rat A7r5 cells assessed as intracellular calcium mobilization relative to 5HT
Measurement: EC50 = 175 nM (pChEMBL 6.760000228881836)
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: Agonist activity at 5HT2A receptor in rat A7r5 cells assessed as intracellular calcium mobilization relative to 5HT
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
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: Agonist activity at 5HT2A receptor in rat A7r5 cells assessed as intracellular calcium mobilization relative to 5HT
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
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: Agonist activity at 5HT2A receptor in rat A7r5 cells assessed as intracellular calcium mobilization relative to 5HT
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
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: Agonist activity at 5HT2A receptor in rat A7r5 cells assessed as intracellular calcium mobilization relative to 5HT
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
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: Agonist activity at 5HT2A receptor in rat A7r5 cells assessed as intracellular calcium mobilization relative to 5HT
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
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: Agonist activity at 5HT2A receptor in rat A7r5 cells assessed as intracellular calcium mobilization relative to 5HT
Measurement: EC50 = 4970 nM (pChEMBL 5.300000190734863)
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: Agonist activity at 5HT2A receptor in rat A7r5 cells assessed as intracellular calcium mobilization relative to 5HT
Measurement: EC50 > 1000 nM (pChEMBL 6)
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: Agonist activity at 5HT2A receptor in rat A7r5 cells assessed as intracellular calcium mobilization relative to 5HT
Measurement: EC50 = 8192 nM (pChEMBL 5.090000152587891)
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: Agonist activity at 5HT2A receptor in rat A7r5 cells assessed as intracellular calcium mobilization relative to 5HT
Measurement: EC50 = 49.2 nM (pChEMBL 7.309999942779541)
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: Agonist activity at 5HT2A receptor in rat A7r5 cells assessed as intracellular calcium mobilization relative to 5HT
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Agonist activity at 5HT2A receptor in rat A7r5 cells assessed as intracellular calcium mobilization relative to 5HT
Measurement: EC50 = 16.9 nM (pChEMBL 7.769999980926514)
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: Agonist activity at 5HT2A receptor in rat A7r5 cells assessed as intracellular calcium mobilization relative to 5HT
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
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: Agonist activity at 5HT2A receptor in rat A7r5 cells assessed as intracellular calcium mobilization relative to 5HT
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
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: Agonist activity at 5HT2A receptor in rat A7r5 cells assessed as intracellular calcium mobilization relative to 5HT
Measurement: EC50 = 87.8 nM (pChEMBL 7.059999942779541)
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: Agonist activity at 5HT2A receptor in rat A7r5 cells assessed as intracellular calcium mobilization relative to 5HT
Measurement: EC50 = 32.7 nM (pChEMBL 7.489999771118164)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 in sf9 cells
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
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 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to rat 5HT1A
Measurement: Ki = 443 nM (pChEMBL 6.349999904632568)
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 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to rat 5HT1A
Measurement: Ki = 531 nM (pChEMBL 6.28000020980835)
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 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to rat 5HT1A
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
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 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to rat 5HT1A
Measurement: Ki = 1470 nM (pChEMBL 5.829999923706055)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells
Measurement: Ki = 1.78 nM (pChEMBL 8.75)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells
Measurement: Ki = 136.29 nM (pChEMBL 6.869999885559082)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells
Measurement: Ki = 4.16 nM (pChEMBL 8.380000114440918)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells
Measurement: Ki = 9.04 nM (pChEMBL 8.039999961853027)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells
Measurement: Ki = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 269.34, ALogP 2.06, HBA 3, HBD 1, PSA 38.33, QED 0.66
Compound (SMILES): CCCC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1N
InChIKey: IYTDSNSLAQHLJL-XIRDDKMYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
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): COc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](c3cccc(C)c3)CN1CC2
InChIKey: RQVOZSFAHBOBFK-AABGKKOBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta expressed in HEK293 cells by measuring Gal4 luciferase reporter activity
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta expressed in HEK293 cells by measuring Gal4 luciferase reporter activity
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 484.52, ALogP 5.95, HBA 7, HBD 1, PSA 81.54, QED 0.4
Compound (SMILES): COc1ccc(N2Cc3cccc(C)c3C2=O)cc1OCCN1CCC(C)CC1
InChIKey: WUJDPKNBJZMFGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells
Measurement: Ki < 6309.57 nM (pChEMBL 5.199999809265137)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 human NPY2 receptor in KAN-TS cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
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: Displacement of [125I]PYY from human NPY2 receptor in KAN-TS cells by SPA assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
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: Displacement of [125I]PYY from human NPY2 receptor in KAN-TS cells by SPA assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of STAT3 dimerization in v-Src transformed mouse NIH/3T3 cells overexpressing human EGFR assessed as suppression of STAT3-DNA interaction in nucleus after 30 mins by EMSA
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 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 558.57, ALogP 2.67, HBA 6, HBD 5, PSA 177.85, QED 0.23
Compound (SMILES): N#Cc1c(NC(=O)c2ccsc2)sc2c1CCCC2
InChIKey: ZTTGYKSKKUNFSG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38alpha
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
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: 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 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 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human truncated JNK3
Measurement: IC50 = 1000 nM (pChEMBL 6)
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 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human truncated JNK3
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
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: 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)c2ccccc2F)sc2c1CCCC2
InChIKey: YVYPYORTKAIUGJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human truncated JNK3
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
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 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human truncated JNK3
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
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: 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 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 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38alpha
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 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38alpha
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 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38alpha
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
Compound (SMILES): N#Cc1c(NS(=O)(=O)c2cccc3ccccc23)sc2c1CCCC2
InChIKey: UYFKQTDDSFYPTP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38alpha
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.48, ALogP 4.45, HBA 4, HBD 1, PSA 69.96, QED 0.74
Compound (SMILES): N#Cc1c(NC(=O)Nc2cccc3ccccc23)sc2c1CCCC2
InChIKey: PICUWCVSFHKLSC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38alpha
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.44, ALogP 5.3, HBA 3, HBD 2, PSA 64.92, QED 0.66
Compound (SMILES): N#Cc1c(NC(=O)NC2CCCC2)sc2c1CCCC2
InChIKey: OLXKHUCPMYCFSB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38alpha
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.4, ALogP 3.56, HBA 3, HBD 2, PSA 64.92, QED 0.87
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2sc3c(c2C#N)CCCC3)c1
InChIKey: WZBDFWIGCTVBBW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38alpha
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 332.45, ALogP 3.61, HBA 4, HBD 1, PSA 69.96, QED 0.93
Compound (SMILES): N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCN(C(=O)CCN1CCCCC1)C2
InChIKey: PRZGSWGFNRYBIP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human truncated JNK3
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 472.61, ALogP 4.79, HBA 5, HBD 1, PSA 76.44, QED 0.58
Compound (SMILES): CN(C)CC(=O)N1CCc2c(sc(NC(=O)c3cccc4ccccc34)c2C#N)C1
InChIKey: LSFGNMVMIPYOAV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human truncated JNK3
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 418.52, ALogP 3.47, HBA 5, HBD 1, PSA 76.44, QED 0.7
Compound (SMILES): N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCN(S(=O)(=O)c1ccccc1)C2
InChIKey: HEOQTGAUGMPJQO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human truncated JNK3
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 473.58, ALogP 4.77, HBA 5, HBD 1, PSA 90.27, QED 0.46
Compound (SMILES): N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCN2C(=O)C1CC1
InChIKey: KTBZRPANEUUZDW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human truncated JNK3
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 401.49, ALogP 4.71, HBA 4, HBD 1, PSA 73.2, QED 0.69
Compound (SMILES): N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCN2C(=O)c1cc[nH]n1
InChIKey: OHRSFHHDQNOOGV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human truncated JNK3
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 427.49, ALogP 4.34, HBA 5, HBD 2, PSA 101.88, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(CN2CCCc3c2sc(NC(=O)c2cccc4ccccc24)c3C#N)cc1
InChIKey: KEHNOKLRUPVAGW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human truncated JNK3
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 501.63, ALogP 5.38, HBA 6, HBD 1, PSA 90.27, QED 0.4
Compound (SMILES): N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCN2Cc1cccnc1
InChIKey: KVMVRGICOLXABJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human truncated JNK3
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 424.53, ALogP 5.37, HBA 5, HBD 1, PSA 69.02, QED 0.48
Compound (SMILES): N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCN2S(=O)(=O)c1ccccc1
InChIKey: WUNOOYDRKZKVLA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human truncated JNK3
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 473.58, ALogP 5.17, HBA 5, HBD 1, PSA 90.27, QED 0.44
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CNC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: UUIVGJHXTSUZJO-PZJWPPBQSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 420.47, ALogP 1.95, HBA 6, HBD 4, PSA 112.58, QED 0.36
Compound (SMILES): Cc1cc(Oc2ccc(C(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: MVYIZSZGFKGROM-RBBKRZOGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human whole blood
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 506.56, ALogP 3.81, HBA 7, HBD 3, PSA 130.09, QED 0.35
Compound (SMILES): Cc1cc(Oc2ccc(C(=O)N[C@@H]3CNC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: USWCXSQNRBBDGE-PKOBYXMFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human whole blood
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 406.44, ALogP 2.16, HBA 6, HBD 4, PSA 112.58, QED 0.38
Compound (SMILES): Cc1cc(Cc2ccc(C(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: CXBWDVDCCWRTQK-LADGPHEKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human whole blood
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 504.59, ALogP 3.6, HBA 6, HBD 3, PSA 120.86, QED 0.36
Compound (SMILES): Cc1cc(Cc2ccc(C(=O)N[C@@H]3CNC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: XIFKHHXNMFGMBU-PZJWPPBQSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human whole blood
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 404.47, ALogP 1.96, HBA 5, HBD 4, PSA 103.35, QED 0.38
Compound (SMILES): Cc1cc(Cc2ccc(C(=O)N[C@@H]3CN(C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: VKZVNFAGQVZFTI-RBBKRZOGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human whole blood
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 418.5, ALogP 2.3, HBA 5, HBD 3, PSA 94.56, QED 0.44
Compound (SMILES): Cc1cc(Cc2ccc(C(=O)N[C@@H]3CN(CC(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: VMWZNZVYBAZMKQ-UKILVPOCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human whole blood
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 460.58, ALogP 3.33, HBA 5, HBD 3, PSA 94.56, QED 0.37
Compound (SMILES): Cc1cc(Cc2ccc(C(=O)N[C@@H]3CN(CC(C)(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: KEGZCMGJDRKBBL-UKILVPOCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human whole blood
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 474.61, ALogP 3.72, HBA 5, HBD 3, PSA 94.56, QED 0.37
Compound (SMILES): C#CCN1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(Cc3cc(C)nc4ccccc34)cc2)C1
InChIKey: YIIFUMKWGPMPET-LADGPHEKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human whole blood
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 442.52, ALogP 2.3, HBA 5, HBD 3, PSA 94.56, QED 0.31
Compound (SMILES): CC#CCN1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(Cc3cc(C)nc4ccccc34)cc2)C1
InChIKey: LBHPINDOHXBHHL-UKILVPOCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human whole blood
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 456.55, ALogP 2.69, HBA 5, HBD 3, PSA 94.56, QED 0.3
Compound (SMILES): Cc1cc(Cc2ccc(C(=O)N[C@@H]3CN(C(=O)C(C)(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: JRRSWIJDZJXIAR-LADGPHEKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human whole blood
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 488.59, ALogP 3.24, HBA 5, HBD 3, PSA 111.63, QED 0.38
Compound (SMILES): CCCCS(=O)(=O)N1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(Cc3cc(C)nc4ccccc34)cc2)C1
InChIKey: XDSDBWPXGOPPFL-UKILVPOCSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human whole blood
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 524.64, ALogP 2.8, HBA 6, HBD 3, PSA 128.7, QED 0.29
Compound (SMILES): COC(=O)N1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(Cc3cc(C)nc4ccccc34)cc2)C1
InChIKey: ZASAXMMLZWOHBG-RBBKRZOGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human whole blood
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 462.51, ALogP 2.44, HBA 6, HBD 3, PSA 120.86, QED 0.4
Compound (SMILES): Cc1cc(Cc2ccc(C(=O)NC3(CC(=O)NO)CCOCC3)cc2)c2ccccc2n1
InChIKey: IBWSLBQVCNZYSS-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human whole blood
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 433.51, ALogP 3.31, HBA 5, HBD 3, PSA 100.55, QED 0.41
Compound (SMILES): Cc1cc(Cc2cccc(C(=O)N[C@@H]3COC[C@@H]3C(=O)NO)c2)c2ccccc2n1
InChIKey: UNCGRKPTWVECFJ-PZJWPPBQSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human whole blood
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 405.45, ALogP 2.38, HBA 5, HBD 3, PSA 100.55, QED 0.45
Compound (SMILES): Cc1cc(Cc2ccc(C(=O)N[C@@H]3CCOC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: NMHJSIJTDAPUMQ-RBBKRZOGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human whole blood
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 419.48, ALogP 2.77, HBA 5, HBD 3, PSA 100.55, QED 0.44
Compound (SMILES): Cc1cc(Cc2ccc(C(=O)N[C@@H]3CCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: CKGRNUKOQHVJOB-RBBKRZOGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human whole blood
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 403.48, ALogP 3.54, HBA 4, HBD 3, PSA 91.32, QED 0.45
Compound (SMILES): O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cc2cc(C(F)(F)F)nc3ccccc23)cc1
InChIKey: RGJDIXGJLGTWJM-AZUAARDMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human whole blood
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 473.45, ALogP 3.48, HBA 5, HBD 3, PSA 100.55, QED 0.39