lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@@H](CC(C)C)Nc1nc(SCc2ccccc2Cl)nc2nc(N)sc12
InChIKey: QYYTVPCDMRVGDU-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]-IL8 from human CXCR2 transfected in HEK293 cells after 4 hrs by microbeta counting analysis
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 452.01, ALogP 4.61, HBA 9, HBD 2, PSA 103.02, QED 0.29
Compound (SMILES): COC(=O)[C@@H](CC(C)C)Nc1nc(SCc2ccccc2)nc2nc(N)sc12
InChIKey: WFPLQCUVOVCACX-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]-IL8 from human CXCR2 transfected in HEK293 cells after 4 hrs by microbeta counting analysis
Measurement: Ki = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 417.56, ALogP 3.96, HBA 9, HBD 2, PSA 103.02, QED 0.32
Compound (SMILES): CC(C)C[C@@H](Nc1nc(SCc2ccccc2)nc2nc(N)sc12)C(N)=O
InChIKey: LDCQPUNXPHAWDJ-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]-IL8 from human CXCR2 transfected in HEK293 cells after 4 hrs by microbeta counting analysis
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 402.55, ALogP 3.27, HBA 8, HBD 3, PSA 119.81, QED 0.39
Compound (SMILES): CC(C)C[C@@H](Nc1nc(SCc2ccccc2)nc2nc(N)sc12)C(=O)O
InChIKey: JGZWLGNFSYAFSU-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]-IL8 from human CXCR2 transfected in HEK293 cells after 4 hrs by microbeta counting analysis
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 403.53, ALogP 3.87, HBA 8, HBD 3, PSA 114.02, QED 0.38
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]c(=O)sc12
InChIKey: DPHCMAJDWUKUPJ-LLVKDONJSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]-IL8 from human CXCR2 transfected in HEK293 cells after 4 hrs by microbeta counting analysis
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 426.51, ALogP 3.77, HBA 7, HBD 3, PSA 90.9, QED 0.38
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc(SCc2ccccn2)nc2nc(N)sc12
InChIKey: TXIZIPIJZWQRPG-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]-IL8 from human CXCR2 transfected in HEK293 cells after 4 hrs by microbeta counting analysis
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 390.54, ALogP 3.17, HBA 9, HBD 3, PSA 109.84, QED 0.4
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc(SCc2cccnc2)nc2nc(N)sc12
InChIKey: OZOOZAKVEHZRJN-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]-IL8 from human CXCR2 transfected in HEK293 cells after 4 hrs by microbeta counting analysis
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 390.54, ALogP 3.17, HBA 9, HBD 3, PSA 109.84, QED 0.4
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc(SCc2ccncc2)nc2nc(N)sc12
InChIKey: CTLHMCWJWNUSJJ-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]-IL8 from human CXCR2 transfected in HEK293 cells after 4 hrs by microbeta counting analysis
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 390.54, ALogP 3.17, HBA 9, HBD 3, PSA 109.84, QED 0.4
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc(S[C@@H](C)c2ccccc2)nc2nc(N)sc12
InChIKey: ZMQSLMZOWVGBSM-GXTWGEPZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to adenosine A1 receptor (unknown origin)
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 403.58, ALogP 4.34, HBA 8, HBD 3, PSA 96.95, QED 0.38
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc(S[C@H](C)c2ccccc2)nc2nc(N)sc12
InChIKey: ZMQSLMZOWVGBSM-TZMCWYRMSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]-IL8 from human CXCR2 transfected in HEK293 cells after 4 hrs by microbeta counting analysis
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 403.58, ALogP 4.34, HBA 8, HBD 3, PSA 96.95, QED 0.38
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc(S[C@@H](C)c2ccccc2)nc2[nH]c(=O)sc12
InChIKey: IAGWEZFSRRPOSS-GXTWGEPZSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]-IL8 from human CXCR2 transfected in HEK293 cells after 4 hrs by microbeta counting analysis
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 404.56, ALogP 4.05, HBA 7, HBD 3, PSA 90.9, QED 0.39
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc(S[C@H](C)c2ccccc2)nc2[nH]c(=O)sc12
InChIKey: IAGWEZFSRRPOSS-TZMCWYRMSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]-IL8 from human CXCR2 transfected in HEK293 cells after 4 hrs by microbeta counting analysis
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 404.56, ALogP 4.05, HBA 7, HBD 3, PSA 90.9, QED 0.39
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc(S[C@@H](C)c2ccccc2Br)nc2nc(N)sc12
InChIKey: DJEQQCDYNSCFMU-NWDGAFQWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]-IL8 from human CXCR2 transfected in HEK293 cells after 4 hrs by microbeta counting analysis
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 482.47, ALogP 5.1, HBA 8, HBD 3, PSA 96.95, QED 0.3
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc(S[C@H](C)c2ccccc2Br)nc2nc(N)sc12
InChIKey: DJEQQCDYNSCFMU-VXGBXAGGSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]-IL8 from human CXCR2 transfected in HEK293 cells after 4 hrs by microbeta counting analysis
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 482.47, ALogP 5.1, HBA 8, HBD 3, PSA 96.95, QED 0.3
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc(S[C@@H](C)c2ccccc2F)nc2nc(N)sc12
InChIKey: PQYZCJMYDYNLKP-NWDGAFQWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]-IL8 from human CXCR2 transfected in HEK293 cells after 4 hrs by microbeta counting analysis
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 421.57, ALogP 4.48, HBA 8, HBD 3, PSA 96.95, QED 0.36
Compound (SMILES): CCC[C@H](CO)Nc1nc(S[C@@H](C)c2cccc(C#N)c2)nc2nc(N)sc12
InChIKey: PNKYTKPWPKRAKI-SMDDNHRTSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]-IL8 from human CXCR2 transfected in HEK293 cells after 4 hrs by microbeta counting analysis
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 414.56, ALogP 3.97, HBA 9, HBD 3, PSA 120.74, QED 0.37
Compound (SMILES): CCC[C@H](CO)Nc1nc(S[C@@H](C)c2cccc(C#N)c2)nc2[nH]c(=O)sc12
InChIKey: COQNFUICOUPODA-SMDDNHRTSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]-IL8 from human CXCR2 transfected in HEK293 cells after 4 hrs by microbeta counting analysis
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 415.54, ALogP 3.68, HBA 8, HBD 3, PSA 114.69, QED 0.38
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc(S[C@@H](C)c2cccc(S(C)(=O)=O)c2)nc2nc(N)sc12
InChIKey: ZJTOCCMPRIUOGK-GXTWGEPZSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]-IL8 from human CXCR2 transfected in HEK293 cells after 4 hrs by microbeta counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 481.67, ALogP 3.74, HBA 10, HBD 3, PSA 131.09, QED 0.31
Compound (SMILES): CC(C)(C)[C@H](CO)Nc1nc(SCc2ccccc2)nc2nc(N)sc12
InChIKey: ZKLITWMNDRXOLR-LBPRGKRZSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]-IL8 from human CXCR2 transfected in HEK293 cells after 4 hrs by microbeta counting analysis
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 389.55, ALogP 3.78, HBA 8, HBD 3, PSA 96.95, QED 0.44
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc(SCc2ccccc2)nc2[nH]c(=O)sc12
InChIKey: LOSWDIGGZMWFHV-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]-IL8 from human CXCR2 transfected in HEK293 cells after 4 hrs by microbeta counting analysis
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 390.53, ALogP 3.49, HBA 7, HBD 3, PSA 90.9, QED 0.4
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc(SCc2ccccc2Br)nc2nc(N)sc12
InChIKey: VJDGYTGVFWCGJT-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]-IL8 from human CXCR2 transfected in HEK293 cells after 4 hrs by microbeta counting analysis
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 468.45, ALogP 4.54, HBA 8, HBD 3, PSA 96.95, QED 0.33
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc(SCc2ccccc2Cl)nc2nc(N)sc12
InChIKey: OQDFCNGDQIJPTK-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]-IL8 from human CXCR2 transfected in HEK293 cells after 4 hrs by microbeta counting analysis
Measurement: Ki = 1790 nM (pChEMBL 5.75)
Descriptors: MW 424, ALogP 4.43, HBA 8, HBD 3, PSA 96.95, QED 0.36
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc(SCc2ccccc2F)nc2nc(N)sc12
InChIKey: HVAOCXFQAGCNQP-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]-IL8 from human CXCR2 transfected in HEK293 cells after 4 hrs by microbeta counting analysis
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 407.54, ALogP 3.92, HBA 8, HBD 3, PSA 96.95, QED 0.38
Compound (SMILES): Cc1ccccc1CSc1nc(N[C@@H](CO)CC(C)C)c2sc(N)nc2n1
InChIKey: GKQBTCUQPKTXTC-CQSZACIVSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]-IL8 from human CXCR2 transfected in HEK293 cells after 4 hrs by microbeta counting analysis
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 403.58, ALogP 4.09, HBA 8, HBD 3, PSA 96.95, QED 0.38
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc(SCc2ccccc2C#N)nc2nc(N)sc12
InChIKey: XWAUEZBZFHUMHB-CQSZACIVSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]-IL8 from human CXCR2 transfected in HEK293 cells after 4 hrs by microbeta counting analysis
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 414.56, ALogP 3.65, HBA 9, HBD 3, PSA 120.74, QED 0.38
Compound (SMILES): COc1ccccc1CSc1nc(N[C@@H](CO)CC(C)C)c2sc(N)nc2n1
InChIKey: YIKGYASPCLWXCD-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]-IL8 from human CXCR2 transfected in HEK293 cells after 4 hrs by microbeta counting analysis
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 419.58, ALogP 3.79, HBA 9, HBD 3, PSA 106.18, QED 0.36
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc(SCc2cccc(Br)c2)nc2nc(N)sc12
InChIKey: FVQFHIDXFRDHQK-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]-IL8 from human CXCR2 transfected in HEK293 cells after 4 hrs by microbeta counting analysis
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 468.45, ALogP 4.54, HBA 8, HBD 3, PSA 96.95, QED 0.33
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc(SCc2cccc(C#N)c2)nc2nc(N)sc12
InChIKey: NEIWWMKJOZNVLY-CQSZACIVSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]-IL8 from human CXCR2 transfected in HEK293 cells after 4 hrs by microbeta counting analysis
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 414.56, ALogP 3.65, HBA 9, HBD 3, PSA 120.74, QED 0.38
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc(SCc2ccc(Br)cc2)nc2nc(N)sc12
InChIKey: GCRWKKDSTSZGGK-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]-IL8 from human CXCR2 transfected in HEK293 cells after 4 hrs by microbeta counting analysis
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 468.45, ALogP 4.54, HBA 8, HBD 3, PSA 96.95, QED 0.33
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc(SCc2ccc(C#N)cc2)nc2nc(N)sc12
InChIKey: VBVKLKIBLYIAFT-CQSZACIVSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]-IL8 from human CXCR2 transfected in HEK293 cells after 4 hrs by microbeta counting analysis
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 414.56, ALogP 3.65, HBA 9, HBD 3, PSA 120.74, QED 0.38
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc(SCc2ccc(Br)cc2F)nc2nc(N)sc12
InChIKey: BAWCTQVXGNPSAG-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]-IL8 from human CXCR2 transfected in HEK293 cells after 4 hrs by microbeta counting analysis
Measurement: Ki = 567 nM (pChEMBL 6.25)
Descriptors: MW 486.44, ALogP 4.68, HBA 8, HBD 3, PSA 96.95, QED 0.31
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(N)sc12
InChIKey: IJPNBRULEFKYSA-LLVKDONJSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]-IL8 from human CXCR2 transfected in HEK293 cells after 4 hrs by microbeta counting analysis
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 425.53, ALogP 4.06, HBA 8, HBD 3, PSA 96.95, QED 0.37
Compound (SMILES): CC[C@H](CO)Nc1nc(SCc2ccccc2)nc2[nH]c(=O)sc12
InChIKey: VNUFOKWSYSXHCN-LLVKDONJSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]-IL8 from human CXCR2 transfected in HEK293 cells after 4 hrs by microbeta counting analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 362.48, ALogP 2.85, HBA 7, HBD 3, PSA 90.9, QED 0.44
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc(SCc2ccccc2)nc2nc(N)sc12
InChIKey: XCVNKDBFHMYYDO-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]-IL8 from human CXCR2 transfected in HEK293 cells after 4 hrs by microbeta counting analysis
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 389.55, ALogP 3.78, HBA 8, HBD 3, PSA 96.95, QED 0.4
Compound (SMILES): CC(C)C[C@@H](CO)Nc1nc(SCc2ccccc2)nc2nc(N)sc12
InChIKey: XCVNKDBFHMYYDO-ZDUSSCGKSA-N
Target: CX3C chemokine receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49238
Assay: Displacement of [125I]-CX3CL1 from human CX3CR1 transfected in HEK293 cells after 24 hrs by scintillation counting analysis
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 389.55, ALogP 3.78, HBA 8, HBD 3, PSA 96.95, QED 0.4
Compound (SMILES): Nc1nc2nc(SCc3ccccc3)nc(N[C@@H](CO)c3ccccc3)c2s1
InChIKey: TZWVRQVXJIDRAG-HNNXBMFYSA-N
Target: CX3C chemokine receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49238
Assay: Displacement of [125I]-CX3CL1 from human CX3CR1 transfected in HEK293 cells after 24 hrs by scintillation counting analysis
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 409.54, ALogP 4.11, HBA 8, HBD 3, PSA 96.95, QED 0.31
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(SCc2ccccc2)nc2nc(N)sc12
InChIKey: MUMCBMXUGZFFMH-LBPRGKRZSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]-IL8 from human CXCR2 transfected in HEK293 cells after 4 hrs by microbeta counting analysis
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 375.52, ALogP 3.39, HBA 8, HBD 3, PSA 96.95, QED 0.43
Compound (SMILES): CCC[C@H](CO)Nc1nc(SCc2ccccc2)nc2nc(N)sc12
InChIKey: LYZBESBXJHUNLT-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]-IL8 from human CXCR2 transfected in HEK293 cells after 4 hrs by microbeta counting analysis
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 375.52, ALogP 3.53, HBA 8, HBD 3, PSA 96.95, QED 0.41
Compound (SMILES): Cc1[nH]nc2c1-c1sc(C)c(C)c1C(c1ccc(Cl)cc1)=N[C@H]2CC(=O)OC(C)(C)C
InChIKey: OTQMKIIOHSXWSJ-KRWDZBQOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of bromodomain BRD4-mediated c-myc mRNA expression in human HT-29 cells after 24 hrs by RT-qPCR analysis relative to control
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 456.01, ALogP 6.34, HBA 5, HBD 1, PSA 67.34, QED 0.47
Compound (SMILES): O=c1[nH]c(-c2cccc(Cl)c2)cs1
InChIKey: JSSIKAYQGBLIBU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-labeled (+)-JQ1 from bromodomain BRD4(1) (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 211.67, ALogP 2.76, HBA 2, HBD 1, PSA 32.86, QED 0.77
Compound (SMILES): Nc1cccc(-c2csc(=O)[nH]2)c1
InChIKey: QTOCTAZFHNLTNA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-labeled (+)-JQ1 from bromodomain BRD4(1) (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 192.24, ALogP 1.69, HBA 3, HBD 2, PSA 58.88, QED 0.68
Compound (SMILES): Nc1ccc(-c2csc(=O)[nH]2)cc1
InChIKey: FVWIKRLHJXJVJR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-labeled (+)-JQ1 from bromodomain BRD4(1) (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 192.24, ALogP 1.69, HBA 3, HBD 2, PSA 58.88, QED 0.68
Compound (SMILES): Nc1ccc(-c2csc(=O)[nH]2)cc1O
InChIKey: LGGXIDBPBIZGAR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-labeled (+)-JQ1 from bromodomain BRD4(1) (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 208.24, ALogP 1.39, HBA 4, HBD 3, PSA 79.11, QED 0.49
Compound (SMILES): Nc1cc(N)cc(-c2csc(=O)[nH]2)c1
InChIKey: CSLCDTCWRSZLOW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-labeled (+)-JQ1 from bromodomain BRD4(1) (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 50700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 207.26, ALogP 1.27, HBA 4, HBD 3, PSA 84.9, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(-c3csc(=O)[nH]3)c2)cc1
InChIKey: MYPSMHGTYORCEG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-labeled (+)-JQ1 from bromodomain BRD4(1) (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 362.43, ALogP 2.91, HBA 5, HBD 2, PSA 88.26, QED 0.73
Compound (SMILES): O=c1[nH]c(-c2cccc(NS(=O)(=O)Cc3ccccc3)c2)cs1
InChIKey: UZACLOFDRFURFZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-labeled (+)-JQ1 from bromodomain BRD4(1) (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 346.43, ALogP 3.05, HBA 4, HBD 2, PSA 79.03, QED 0.75
Compound (SMILES): O=c1[nH]c(-c2cccc(NS(=O)(=O)c3cccs3)c2)cs1
InChIKey: PSOFLBHWUXTHTE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-labeled (+)-JQ1 from bromodomain BRD4(1) (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 338.44, ALogP 2.97, HBA 5, HBD 2, PSA 79.03, QED 0.77
Compound (SMILES): O=c1[nH]c(-c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)cs1
InChIKey: KTOWMGMVSPDYJG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-labeled (+)-JQ1 from bromodomain BRD4(1) (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 350.4, ALogP 3.04, HBA 4, HBD 2, PSA 79.03, QED 0.76
Compound (SMILES): O=c1[nH]c(-c2cccc(NS(=O)(=O)c3cccnc3)c2)cs1
InChIKey: DQAJHLGNDWXJGY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-labeled (+)-JQ1 from bromodomain BRD4(1) (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 333.39, ALogP 2.3, HBA 5, HBD 2, PSA 91.92, QED 0.77
Compound (SMILES): O=c1[nH]c(-c2cccc(NCCc3ccccc3)c2)cs1
InChIKey: VPQQNSZGCWXZPG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-labeled (+)-JQ1 from bromodomain BRD4(1) (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 296.39, ALogP 3.76, HBA 3, HBD 2, PSA 44.89, QED 0.75
Compound (SMILES): O=c1[nH]c(-c2ccc(NS(=O)(=O)c3cccs3)c(O)c2)cs1
InChIKey: IRHWTKUUHQJNEM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-labeled (+)-JQ1 from bromodomain BRD4(1) (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 354.43, ALogP 2.67, HBA 6, HBD 3, PSA 99.26, QED 0.63
Compound (SMILES): Nc1cc(NS(=O)(=O)c2cccs2)cc(-c2csc(=O)[nH]2)c1
InChIKey: SZKCGEYAANKWPG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-labeled (+)-JQ1 from bromodomain BRD4(1) (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 353.45, ALogP 2.55, HBA 6, HBD 3, PSA 105.05, QED 0.63
Compound (SMILES): O=C(Cc1ccccc1)Nc1cc(-c2csc(=O)[nH]2)ccc1NS(=O)(=O)c1cccs1
InChIKey: ISKKCZRYFGSRQI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-labeled (+)-JQ1 from bromodomain BRD4(1) (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 471.59, ALogP 4.15, HBA 6, HBD 3, PSA 108.13, QED 0.38
Compound (SMILES): O=C(CCc1ccccc1)Nc1cc(-c2csc(=O)[nH]2)ccc1NS(=O)(=O)c1cccs1
InChIKey: JGUWUSHPXXKDQU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-labeled (+)-JQ1 from bromodomain BRD4(1) (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 485.61, ALogP 4.54, HBA 6, HBD 3, PSA 108.13, QED 0.34
Compound (SMILES): CCCC(=O)Nc1cc(-c2csc(=O)[nH]2)ccc1NS(=O)(=O)c1cccs1
InChIKey: HPBVUAIMXNPJTN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-labeled (+)-JQ1 from bromodomain BRD4(1) (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 423.54, ALogP 3.7, HBA 6, HBD 3, PSA 108.13, QED 0.54
Compound (SMILES): O=C(Nc1cc(-c2csc(=O)[nH]2)ccc1NS(=O)(=O)c1cccs1)C1CCCC1
InChIKey: BSYOQRWXBJCIPG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-labeled (+)-JQ1 from bromodomain BRD4(1) (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 449.58, ALogP 4.09, HBA 6, HBD 3, PSA 108.13, QED 0.53
Compound (SMILES): O=C(Nc1cc(NS(=O)(=O)c2cccs2)cc(-c2csc(=O)[nH]2)c1)c1cccs1
InChIKey: NYMSTPKLCDJANI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-labeled (+)-JQ1 from bromodomain BRD4(1) (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 463.59, ALogP 4.28, HBA 7, HBD 3, PSA 108.13, QED 0.4
Compound (SMILES): O=C(CCC1CCCCC1)Nc1cc(NS(=O)(=O)c2cccs2)cc(-c2csc(=O)[nH]2)c1
InChIKey: WAUBHBSWJBQJEK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-labeled (+)-JQ1 from bromodomain BRD4(1) (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 491.66, ALogP 5.26, HBA 6, HBD 3, PSA 108.13, QED 0.4
Compound (SMILES): O=C(CCc1ccccc1)Nc1cc(NS(=O)(=O)c2cccs2)cc(-c2csc(=O)[nH]2)c1
InChIKey: PRAOKYABXUCOGD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-labeled (+)-JQ1 from bromodomain BRD4(1) (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 485.61, ALogP 4.54, HBA 6, HBD 3, PSA 108.13, QED 0.34
Compound (SMILES): Cc1cc(Br)c(Oc2cc(Nc3ccc(C#N)cc3)nnc2Cl)c(Br)c1
InChIKey: KWDUOPNJXGWGBG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV 1 reverse transcriptase assessed as incorporation of biotin-dUTP into poly rA.dT by ELISA
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 494.57, ALogP 6.37, HBA 5, HBD 1, PSA 70.83, QED 0.46
Compound (SMILES): COCCNc1nc(OCCc2ccc(OC)cc2)c2c(n1)-c1ccccc1CC2(C)C
InChIKey: IDWGLPWUGWIJJK-UHFFFAOYSA-N
Target: Streptokinase (SINGLE PROTEIN), Streptococcus pyogenes
UniProt: P96471
Assay: Inhibition of Streptococcus pyogenes UMAA2616 streptokinase assessed as cleavage of S-2403 to colored product p-nitroaniline after 2 hrs
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 433.55, ALogP 4.67, HBA 6, HBD 1, PSA 65.5, QED 0.5
Compound (SMILES): C=CCNc1nc2c(c(=O)n1CC=C)C(C)(C)Cc1cc(OC)ccc1-2
InChIKey: HCVDILILUCAWLD-UHFFFAOYSA-N
Target: Streptokinase (SINGLE PROTEIN), Streptococcus pyogenes
UniProt: P96471
Assay: Inhibition of Streptococcus pyogenes UMAA2616 streptokinase assessed as cleavage of S-2403 to colored product p-nitroaniline after 2 hrs
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 351.45, ALogP 3.54, HBA 5, HBD 1, PSA 56.15, QED 0.81
Compound (SMILES): C=CCn1c(NCC)nc2c(c1=O)C(C)(C)Cc1cc(OC(C)C)ccc1-2
InChIKey: ORASQFNHQMTSJS-UHFFFAOYSA-N
Target: Streptokinase (SINGLE PROTEIN), Streptococcus pyogenes
UniProt: P96471
Assay: Inhibition of Streptococcus pyogenes UMAA2616 streptokinase assessed as cleavage of S-2403 to colored product p-nitroaniline after 2 hrs
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 367.49, ALogP 4.15, HBA 5, HBD 1, PSA 56.15, QED 0.78
Compound (SMILES): C=CCn1c(SCCOC)nc2c(c1=O)C(C)(C)Cc1ccccc1-2
InChIKey: CUQYUVFMCIQXEP-UHFFFAOYSA-N
Target: Streptokinase (SINGLE PROTEIN), Streptococcus pyogenes
UniProt: P96471
Assay: Inhibition of Streptococcus pyogenes UMAA2616 streptokinase assessed as cleavage of S-2403 to colored product p-nitroaniline after 2 hrs
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 356.49, ALogP 3.67, HBA 5, HBD 0, PSA 44.12, QED 0.34
Compound (SMILES): COc1ccc(-c2scc3c2C(=O)OC32CCN(Cc3ccccc3)CC2)cc1
InChIKey: XAKZBLSHKOGQSX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 405.52, ALogP 5.09, HBA 5, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): COc1ccc(-c2sc(-c3ccc(OC)cc3)c3c2C(=O)OC32CCN(Cc3ccccc3)CC2)cc1
InChIKey: AQKVJFPREFBXIV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 511.64, ALogP 6.76, HBA 6, HBD 0, PSA 48, QED 0.27
Compound (SMILES): N#Cc1ccc(-c2scc3c2C(=O)OC32CCN(Cc3ccccc3)CC2)cc1
InChIKey: OHEBYRZQAWPVMJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 400.5, ALogP 4.95, HBA 5, HBD 0, PSA 53.33, QED 0.58
Compound (SMILES): N#Cc1ccc(-c2scc3c2C2(CCN(Cc4ccccc4)CC2)OC3=O)cc1
InChIKey: QDMONLCTMMZJMC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 400.5, ALogP 4.95, HBA 5, HBD 0, PSA 53.33, QED 0.58
Compound (SMILES): N#Cc1ccc(-c2sc(-c3ccc(C#N)cc3)c3c2C(=O)OC32CCN(Cc3ccccc3)CC2)cc1
InChIKey: UJVPZLNVJQGADI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 501.61, ALogP 6.49, HBA 6, HBD 0, PSA 77.12, QED 0.3
Compound (SMILES): Cn1nc(-c2cnc3[nH]cc(C(=O)N[C@]4(C)C[C@H](N)C4)c3n2)c2ccc(F)cc21
InChIKey: BUMHWUDGGPIPAG-IYVRIMFBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 393.43, ALogP 2.26, HBA 6, HBD 3, PSA 114.51, QED 0.49
Compound (SMILES): Cn1nc(-c2cnc3[nH]cc(C(=O)N[C@]4(C)C[C@@H](N)C4)c3n2)c2ccc(F)cc21
InChIKey: BUMHWUDGGPIPAG-YLCJPNJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.43, ALogP 2.26, HBA 6, HBD 3, PSA 114.51, QED 0.49
Compound (SMILES): CN(C)CCCn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)c2cc(OC(F)F)ccc21
InChIKey: DEIUHXGBXURZNU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 485.54, ALogP 4.06, HBA 7, HBD 2, PSA 100.96, QED 0.39
Compound (SMILES): CN1CC(Cn2nc(-c3cnc4[nH]cc(C(=O)NC(C)(C)C)c4n3)c3cc(OC(F)F)ccc32)C1
InChIKey: WLXLHHAZRRMMDZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 483.52, ALogP 3.67, HBA 7, HBD 2, PSA 100.96, QED 0.43
Compound (SMILES): CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(CCCN4CC(C#N)C4)c4ccc(OC(F)F)cc34)nc12
InChIKey: QDEXGWDKHGXMCI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 522.56, ALogP 3.95, HBA 8, HBD 2, PSA 124.75, QED 0.36
Compound (SMILES): CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(CCCN4CCOCC4)c4ccc(OC(F)F)cc34)nc12
InChIKey: NHFGAFCRDIOQKK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 527.58, ALogP 3.83, HBA 8, HBD 2, PSA 110.19, QED 0.36
Compound (SMILES): CN(C)CCCn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)CO)c3n2)c2cc(OC(F)F)ccc21
InChIKey: CMIKJDRGVKWQER-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 501.54, ALogP 3.03, HBA 8, HBD 3, PSA 121.19, QED 0.31
Compound (SMILES): CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(CCCS(C)(=O)=O)c4ccc(OC(F)F)cc34)nc12
InChIKey: BSZVMKVCBNUVGR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 520.56, ALogP 3.54, HBA 8, HBD 2, PSA 131.86, QED 0.36
Compound (SMILES): CCc1nc(C)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)C2CCc1ccc(C(F)(F)F)cc1
InChIKey: ZIFSGUQHAQWZCK-NRWPOFLRSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced calcium influx by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 484.57, ALogP 5.25, HBA 4, HBD 1, PSA 50.16, QED 0.5
Compound (SMILES): CCc1nc(CC)n2c1C(CCc1ccc(C(F)(F)F)cc1)N([C@@H](C(=O)NC)c1ccccc1)CC2
InChIKey: GAWATXZDBWIYHK-XSWBTSGESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced calcium influx by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 498.59, ALogP 5.5, HBA 4, HBD 1, PSA 50.16, QED 0.45
Compound (SMILES): CCCc1nc(CC)n2c1C(CCc1ccc(C(F)(F)F)cc1)N([C@@H](C(=O)NC)c1ccccc1)CC2
InChIKey: UCHOFKCDLMZEAO-JUERFOTFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced calcium influx by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 512.62, ALogP 5.89, HBA 4, HBD 1, PSA 50.16, QED 0.39
Compound (SMILES): CCc1nc(C(C)C)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)C2CCc1ccc(C(F)(F)F)cc1
InChIKey: XGNPTRSEOMIEGX-ANWICMFUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced calcium influx by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 512.62, ALogP 6.06, HBA 4, HBD 1, PSA 50.16, QED 0.4
Compound (SMILES): CCc1nc(C2CC2)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(C(F)(F)F)cc1
InChIKey: GLNYFTXQVXKKOI-JYFHCDHNSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced calcium influx by FLIPR assay
Measurement: IC50 = 4171 nM (pChEMBL 5.380000114440918)
Descriptors: MW 510.6, ALogP 5.82, HBA 4, HBD 1, PSA 50.16, QED 0.42
Compound (SMILES): C=Cc1nc(CC)n2c1C(CCc1ccc(C(F)(F)F)cc1)N([C@@H](C(=O)NC)c1ccccc1)CC2
InChIKey: MDQZDZWYMONAKR-XSWBTSGESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced calcium influx by FLIPR assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 496.58, ALogP 5.58, HBA 4, HBD 1, PSA 50.16, QED 0.44
Compound (SMILES): CCc1nc(I)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)C2CCc1ccc(C(F)(F)F)cc1
InChIKey: HLIJNEZRRAQJBN-LWMIZPGFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced calcium influx by FLIPR assay
Measurement: IC50 = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 596.44, ALogP 5.55, HBA 4, HBD 1, PSA 50.16, QED 0.36
Compound (SMILES): CCc1nc(Cl)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(C(F)(F)F)cc1
InChIKey: DTCXEZZITRJTQC-RBBKRZOGSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 504.98, ALogP 5.59, HBA 4, HBD 1, PSA 50.16, QED 0.46
Compound (SMILES): CCc1nc(Cl)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@@H]2CCc1ccc(C(F)(F)F)cc1
InChIKey: DTCXEZZITRJTQC-IFMALSPDSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced calcium influx by FLIPR assay
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 504.98, ALogP 5.59, HBA 4, HBD 1, PSA 50.16, QED 0.46
Compound (SMILES): CCc1nc(C(F)(F)F)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(C(F)(F)F)cc1
InChIKey: FCICGKQTKVSARO-RBBKRZOGSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced calcium influx by FLIPR assay
Measurement: IC50 = 1066 nM (pChEMBL 5.96999979019165)
Descriptors: MW 538.54, ALogP 5.96, HBA 4, HBD 1, PSA 50.16, QED 0.38
Compound (SMILES): CCc1nc(OC)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)C2CCc1ccc(C(F)(F)F)cc1
InChIKey: HEQUKHJTKBCMII-JFGZAKSSSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced calcium influx by FLIPR assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 500.57, ALogP 4.95, HBA 5, HBD 1, PSA 59.39, QED 0.48
Compound (SMILES): CCOc1nc(CC)n2c1C(CCc1ccc(C(F)(F)F)cc1)N([C@@H](C(=O)NC)c1ccccc1)CC2
InChIKey: JGECFWQLDYUCBG-SYIFMXBLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced calcium influx by FLIPR assay
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 514.59, ALogP 5.34, HBA 5, HBD 1, PSA 59.39, QED 0.42
Compound (SMILES): CCc1nc(SC)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(C(F)(F)F)cc1
InChIKey: ASOGTPQYQUOJGF-JTHBVZDNSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inhibition of orexin A-induced calcium influx by FLIPR assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 516.63, ALogP 5.66, HBA 5, HBD 1, PSA 50.16, QED 0.39
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(N)=O
InChIKey: KYAPVGJWEDFFAD-WVJOTJOGSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1224.47
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(=O)O)C(N)=O
InChIKey: IGOOJRKXMUTRQS-NVAZTIMOSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 1238.5
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(=O)O)C(N)=O
InChIKey: WWMNYZNNDBCGJO-YICAFACKSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 1196.42
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(=O)O)C(N)=O
InChIKey: GUYUVJMFJANTMR-UTALAWHWSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 1239.45
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(=O)O)C(N)=O
InChIKey: NUWHKRWXGOFGNU-GMIRWQTLSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 1253.47
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(=O)O)C(N)=O
InChIKey: QBPYXEHBNVTPKK-UTALAWHWSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 1212.42
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)C(N)=O
InChIKey: ZHAKJNSROKOULT-VCHDLLLFSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 1226.45
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(=O)O)C(N)=O
InChIKey: LJZFNYMUZGCBBS-FSLKYBNLSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1256.54
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(=O)O)C(N)=O
InChIKey: NZEYGRMERSXPLV-FSLKYBNLSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1222.46
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(=O)O)C(N)=O
InChIKey: AWMSWGJKRLLBPT-PVEGFDORSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1182.39
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(N)=O
InChIKey: DXPAKNOAILGNBU-OAJPUJNSSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1383.59
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)C(N)=O
InChIKey: DAASCSHCPGXAAM-FBCVKHONSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 1145.3
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)C(N)=O
InChIKey: BMWCNSDARGSMLP-BTUKXRJVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1130.24
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCC(=O)N1)C(N)=O
InChIKey: BZLWMBKPOVFTFM-PZAIXHBZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1250.4
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: DBKWEVHVYISZIS-BHEJXMHWSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected in CHO cells by gamma counting analysis
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1350.61