lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)C1CCN(c2ncc(C(=O)NCc3cn(-c4ccccc4)c4cc(Cl)ccc4c3=O)s2)CC1
InChIKey: YTROSAOGNVDWIE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 557.1, ALogP 4.04, HBA 8, HBD 1, PSA 101.37, QED 0.38
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1cnc(N2CCC(CO)CC2)s1
InChIKey: UUEKEKWYHZCMHB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 509.03, ALogP 4.24, HBA 7, HBD 2, PSA 87.46, QED 0.41
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1cnc(N2CCC(O)CC2)s1
InChIKey: IFFPEDZIVRPSJR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 495, ALogP 3.99, HBA 7, HBD 2, PSA 87.46, QED 0.44
Compound (SMILES): CN1CCN(c2ncc(C(=O)NCc3cn(-c4ccccc4)c4cc(Cl)ccc4c3=O)s2)CC1
InChIKey: ONPMURSDGYTQIC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 494.02, ALogP 3.78, HBA 7, HBD 1, PSA 70.47, QED 0.46
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1cnc(N2CCOCC2)s1
InChIKey: PMFMODKPFQQXJU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 480.98, ALogP 3.87, HBA 7, HBD 1, PSA 76.46, QED 0.47
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1cnc(N2CCS(=O)(=O)CC2)s1
InChIKey: MKFNDVDDMVDMFZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 529.04, ALogP 3.27, HBA 8, HBD 1, PSA 101.37, QED 0.43
Compound (SMILES): CC(C)(O)CNC(=O)c1ccc(C(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1
InChIKey: SWOQNZCCGRACGX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 503.99, ALogP 4.07, HBA 5, HBD 3, PSA 100.43, QED 0.35
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)cc1
InChIKey: ORBSRYYCRBBIOD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 582.1, ALogP 5.24, HBA 5, HBD 3, PSA 100.43, QED 0.29
Compound (SMILES): O=C(NCc1cn(-c2ccccc2Cl)c2cc(Cl)ccc2c1=O)c1ccc(N2CCOCC2)cc1
InChIKey: RFABXRDQDJCPGV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 508.41, ALogP 5.06, HBA 5, HBD 1, PSA 63.57, QED 0.41
Compound (SMILES): O=C(NCc1cn(-c2ccccc2Cl)c2cc(Cl)ccc2c1=O)c1ccc(Br)nc1
InChIKey: CLDJPYYIQRDZGD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 503.18, ALogP 5.39, HBA 4, HBD 1, PSA 63.99, QED 0.38
Compound (SMILES): O=C(NCc1cn(-c2ccccc2Cl)c2cc(Cl)ccc2c1=O)c1ccc(-c2cn[nH]c2)nc1
InChIKey: UKDADFASWGXEKL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 490.35, ALogP 5.01, HBA 5, HBD 2, PSA 92.67, QED 0.36
Compound (SMILES): O=C(NCc1cn(-c2ccccc2F)c2cc(F)ccc2c1=O)c1cnn(-c2ccccc2)c1
InChIKey: SQNFJCIPQFQVGY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 456.45, ALogP 4.38, HBA 5, HBD 1, PSA 68.92, QED 0.43
Compound (SMILES): Cn1cc(C(=O)NCc2cn(-c3ccccc3F)c3cc(F)ccc3c2=O)cn1
InChIKey: UHVSQNCUANFUBA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 394.38, ALogP 2.93, HBA 5, HBD 1, PSA 68.92, QED 0.58
Compound (SMILES): O=C(NCc1cn(-c2ccccc2F)c2cc(F)ccc2c1=O)c1ccc(Cl)nc1
InChIKey: UCSDYXYQSVWQRM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 425.82, ALogP 4.25, HBA 4, HBD 1, PSA 63.99, QED 0.5
Compound (SMILES): O=C(NCc1cn(-c2ccccc2F)c2cc(F)ccc2c1=O)c1ccc(N2CCC(CO)CC2)nc1
InChIKey: QNAIJDDBQQFJIY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 504.54, ALogP 3.8, HBA 6, HBD 2, PSA 87.46, QED 0.42
Compound (SMILES): O=C(NCc1cn(-c2ccccc2F)c2cc(F)ccc2c1=O)c1ccc(N2CCS(=O)(=O)CC2)nc1
InChIKey: AFHKLEVAKPQUTG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 524.55, ALogP 2.83, HBA 7, HBD 1, PSA 101.37, QED 0.43
Compound (SMILES): O=C(NCc1cn(-c2ccccc2F)c2cc(F)ccc2c1=O)c1ccc(N2CCOCC2)nc1
InChIKey: XJJPXOIBQZNBJY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 476.48, ALogP 3.43, HBA 6, HBD 1, PSA 76.46, QED 0.48
Compound (SMILES): COC(=O)c1c(CNC(=O)c2ccc(S(C)(=O)=O)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: VCKFVKZBHJCSCM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 524.98, ALogP 3.76, HBA 7, HBD 1, PSA 111.54, QED 0.38
Compound (SMILES): COC(=O)c1c(CNC(=O)c2ccc(-c3cnco3)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: MAWZKNXTMWFWED-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 513.94, ALogP 5.02, HBA 7, HBD 1, PSA 103.43, QED 0.32
Compound (SMILES): COC(=O)c1c(CNC(=O)c2ccc(-c3nnc[nH]3)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: UUGPZVNOWRQRIA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 513.94, ALogP 4.15, HBA 7, HBD 2, PSA 118.97, QED 0.33
Compound (SMILES): COC(=O)c1c(CNC(=O)c2ccc(N3CCOCC3)nc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: SAHIBVRRTCRUMI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 532.98, ALogP 3.59, HBA 8, HBD 1, PSA 102.76, QED 0.38
Compound (SMILES): COC(=O)c1c(CNC(=O)c2ccc3scnc3c2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: MZYSXRZINPABSL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 503.97, ALogP 4.97, HBA 7, HBD 1, PSA 90.29, QED 0.34
Compound (SMILES): COC(=O)c1c(CNC(=O)c2ccc(-c3ncc[nH]3)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: CZJNZAYYPAISKI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 512.95, ALogP 4.75, HBA 6, HBD 2, PSA 106.08, QED 0.32
Compound (SMILES): COC(=O)c1c(CNC(=O)c2ccc(S(N)(=O)=O)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: KDRBHCBJKKMCCP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 525.97, ALogP 3.01, HBA 7, HBD 2, PSA 137.56, QED 0.37
Compound (SMILES): COC(=O)c1c(CNC(=O)c2cnc(N3CCOCC3)s2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: MNOQIVNQBLTBKJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 539.01, ALogP 3.65, HBA 9, HBD 1, PSA 102.76, QED 0.37
Compound (SMILES): COC(=O)c1c(CNC(=O)c2ccc(C(N)=O)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: WEWXSPIMUVXRGA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 489.92, ALogP 3.46, HBA 6, HBD 2, PSA 120.49, QED 0.4
Compound (SMILES): CNC(=O)c1ccc(C(=O)NCc2c(C(=O)OC)n(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1
InChIKey: FJRXHLLDTDWLED-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 503.94, ALogP 3.72, HBA 6, HBD 2, PSA 106.5, QED 0.39
Compound (SMILES): COC(=O)c1c(CNC(=O)c2cnn(Cc3ccccc3)c2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: NVUDSFCPEWOBNK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 526.98, ALogP 4.61, HBA 7, HBD 1, PSA 95.22, QED 0.31
Compound (SMILES): COC(=O)c1c(CNC(=O)c2ccc3cc[nH]c3c2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: WYXZEYSQBMPBNJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 485.93, ALogP 4.84, HBA 5, HBD 2, PSA 93.19, QED 0.35
Compound (SMILES): COC(=O)c1c(CNC(=O)c2cnn(C)c2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: CTTVGKQMOUVFAC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 450.88, ALogP 3.09, HBA 7, HBD 1, PSA 95.22, QED 0.47
Compound (SMILES): COC(=O)c1c(CNC(=O)c2ccc(-c3cc[nH]n3)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: GECGYXUSMZHLSL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 512.95, ALogP 4.75, HBA 6, HBD 2, PSA 106.08, QED 0.32
Compound (SMILES): COC(=O)c1c(CNC(=O)c2ccc(N3CCOCC3)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: LTLSHRFEMRBDIF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 532, ALogP 4.2, HBA 7, HBD 1, PSA 89.87, QED 0.38
Compound (SMILES): COC(=O)c1c(CNC(=O)c2ccc(-c3cnns3)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: ZGLZTENELHYZBE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 530.99, ALogP 4.88, HBA 8, HBD 1, PSA 103.18, QED 0.31
Compound (SMILES): COC(=O)c1c(CNC(=O)c2ccc(-c3noc(C)n3)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: AMKJLWGWHJAZLR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 528.95, ALogP 4.72, HBA 8, HBD 1, PSA 116.32, QED 0.32
Compound (SMILES): COC(=O)c1c(CNC(=O)c2ccc(-c3nc(C)no3)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: CQUCYERJJBVOSD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 528.95, ALogP 4.72, HBA 8, HBD 1, PSA 116.32, QED 0.32
Compound (SMILES): COC(=O)c1c(CNC(=O)c2ccc(-c3csc(C)n3)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: HAAXLUKILJQVNO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 544.03, ALogP 5.79, HBA 7, HBD 1, PSA 90.29, QED 0.27
Compound (SMILES): COC(=O)c1c(CNC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: VYHPGKDOPUXYOK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 554.04, ALogP 4.69, HBA 7, HBD 1, PSA 106.94, QED 0.46
Compound (SMILES): COC(=O)c1c(CNC(=O)c2ccc(-c3nnn(C)n3)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: BWJOHPIBTJFLPX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 528.96, ALogP 3.55, HBA 9, HBD 1, PSA 121, QED 0.33
Compound (SMILES): COC(=O)c1c(CNC(=O)C2CCN(C(C)=O)CC2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: RGLQEJOYNBZJKI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 495.96, ALogP 3.31, HBA 6, HBD 1, PSA 97.71, QED 0.55
Compound (SMILES): COC(=O)c1c(CNC(=O)C2CCN(S(C)(=O)=O)CC2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: JWSDUEROZCGLJD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 532.02, ALogP 2.72, HBA 7, HBD 1, PSA 114.78, QED 0.49
Compound (SMILES): COC(=O)c1c(CNC(=O)c2ccc(Cl)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: POYGBPZFOSSLMK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 481.34, ALogP 5.01, HBA 5, HBD 1, PSA 77.4, QED 0.41
Compound (SMILES): COC(=O)c1ccc(C(=O)NCc2c(C(=O)OC)n(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1
InChIKey: GVZIVFKOVDLOSA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 504.93, ALogP 4.15, HBA 7, HBD 1, PSA 103.7, QED 0.4
Compound (SMILES): COC(=O)c1c(CNC(=O)c2ccc(OC)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: QYSUWHDPYQRRHK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 476.92, ALogP 4.37, HBA 6, HBD 1, PSA 86.63, QED 0.42
Compound (SMILES): COC(=O)c1c(CNC(=O)c2cccc(OC)c2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: DEVVJTHPFRYQEM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 476.92, ALogP 4.37, HBA 6, HBD 1, PSA 86.63, QED 0.42
Compound (SMILES): COC(=O)c1c(CNC(=O)c2ccncc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: ZPVWJELQRHLCLO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 447.88, ALogP 3.76, HBA 6, HBD 1, PSA 90.29, QED 0.47
Compound (SMILES): COC(=O)c1c(CNC(=O)c2ccc(F)c(F)c2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: OOMJWYNNKZDGIK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 482.87, ALogP 4.64, HBA 5, HBD 1, PSA 77.4, QED 0.42
Compound (SMILES): COC(=O)c1c(CNC(=O)c2cccc(F)c2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: YHHYYVDJSQXZFA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 464.88, ALogP 4.5, HBA 5, HBD 1, PSA 77.4, QED 0.44
Compound (SMILES): COC(=O)c1c(CNC(=O)c2cccnc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: ZTWFZIXFGGSDIX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 447.88, ALogP 3.76, HBA 6, HBD 1, PSA 90.29, QED 0.47
Compound (SMILES): COC(=O)c1c(CNC(=O)c2ccc(F)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: SECOQWXIUDXWBA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 464.88, ALogP 4.5, HBA 5, HBD 1, PSA 77.4, QED 0.44
Compound (SMILES): COC(=O)c1c(CNC(=O)c2ccc(F)c(Cl)c2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: HEMVDJFMOBQAPL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 499.33, ALogP 5.15, HBA 5, HBD 1, PSA 77.4, QED 0.39
Compound (SMILES): COC(=O)c1c(CNC(=O)c2cccc(Cl)c2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: JBJXGXWNNZMDAI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 481.34, ALogP 5.01, HBA 5, HBD 1, PSA 77.4, QED 0.41
Compound (SMILES): COC(=O)c1c(CNC(=O)c2ccc(OC)c(OC)c2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: KYUZYSCCCXRXBB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 506.94, ALogP 4.38, HBA 7, HBD 1, PSA 95.86, QED 0.37
Compound (SMILES): COC(=O)c1c(CNC(=O)c2ccc(Cl)c(Cl)c2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: SBRZUOJDCIEIPR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 515.78, ALogP 5.67, HBA 5, HBD 1, PSA 77.4, QED 0.35
Compound (SMILES): COC(=O)c1c(CNC(=O)c2ccccc2F)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: MGKXLRSGDFCHLO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 464.88, ALogP 4.5, HBA 5, HBD 1, PSA 77.4, QED 0.44
Compound (SMILES): COC(=O)c1c(CNC(=O)c2ccccn2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: JCHKYOVZAWTNDV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 447.88, ALogP 3.76, HBA 6, HBD 1, PSA 90.29, QED 0.47
Compound (SMILES): COC(=O)c1c(CNC(=O)C(C)C)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: GEEOYRHBGCWARK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 412.87, ALogP 3.7, HBA 5, HBD 1, PSA 77.4, QED 0.65
Compound (SMILES): COC(=O)c1c(CNC(=O)c2ccccc2Cl)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: MUXGZEFQTPYSLP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 481.34, ALogP 5.01, HBA 5, HBD 1, PSA 77.4, QED 0.41
Compound (SMILES): COC(=O)c1c(CNC(=O)c2ccccc2OC)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: QWGFCPGRVXBDRG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 476.92, ALogP 4.37, HBA 6, HBD 1, PSA 86.63, QED 0.42
Compound (SMILES): COC(=O)c1c(CNC(=O)c2ccccc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIKey: GOBZKIYERQHRRE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 446.89, ALogP 4.36, HBA 5, HBD 1, PSA 77.4, QED 0.46
Compound (SMILES): COC(=O)c1c(CNC(=O)c2ccccc2)c(=O)c2ccccc2n1-c1ccccc1
InChIKey: QBHJEBDTHFHMHF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 412.45, ALogP 3.71, HBA 5, HBD 1, PSA 77.4, QED 0.51
Compound (SMILES): COC(=O)c1c(CNC(=O)c2ccc(N3CCOCC3)nc2)c(=O)c2ccc(C(F)(F)F)nc2n1-c1ccccc1
InChIKey: BFYNLCBVTYVPLX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 567.52, ALogP 3.35, HBA 9, HBD 1, PSA 115.65, QED 0.35
Compound (SMILES): COC(=O)c1c(CNC(=O)c2ccc(-c3ncc[nH]3)cc2)c(=O)c2ccc(C(F)(F)F)nc2n1-c1ccccc1
InChIKey: KPENTFRFCOOLBI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 547.49, ALogP 4.51, HBA 7, HBD 2, PSA 118.97, QED 0.3
Compound (SMILES): COC(=O)c1c(CNC(=O)c2ccc(S(N)(=O)=O)cc2)c(=O)c2ccc(C(F)(F)F)nc2n1-c1ccccc1
InChIKey: HRBSYTKTEPLYNB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 560.51, ALogP 2.77, HBA 8, HBD 2, PSA 150.45, QED 0.34
Compound (SMILES): COC(=O)c1c(CNC(=O)c2ccc(C(N)=O)cc2)c(=O)c2ccc(C(F)(F)F)nc2n1-c1ccccc1
InChIKey: DFUHXSPXLUWFHW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 524.46, ALogP 3.22, HBA 7, HBD 2, PSA 133.38, QED 0.37
Compound (SMILES): COC(=O)c1c(CNC(=O)c2ccc(-c3cc[nH]n3)cc2)c(=O)c2ccc(C(F)(F)F)nc2n1-c1ccccc1
InChIKey: ZGINXPRAHZKFBQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 547.49, ALogP 4.51, HBA 7, HBD 2, PSA 118.97, QED 0.3
Compound (SMILES): COC(=O)c1c(CNC(=O)c2ccc(-c3nnn(C)n3)cc2)c(=O)c2ccc(C(F)(F)F)nc2n1-c1ccccc1
InChIKey: UWRLMKVXAZVFLX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 563.5, ALogP 3.31, HBA 10, HBD 1, PSA 133.89, QED 0.31
Compound (SMILES): COC(=O)c1c(CNC(=O)c2ccc3cc[nH]c3c2)c(=O)c2ccc(C(F)(F)F)nc2n1-c1ccccc1
InChIKey: DEUQSZQPMPWKSE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 520.47, ALogP 4.6, HBA 6, HBD 2, PSA 106.08, QED 0.33
Compound (SMILES): COC(=O)c1c(CNC(=O)c2ccc(Cl)c(Cl)c2)c(=O)c2ccc(C(F)(F)F)nc2n1-c1ccccc1
InChIKey: BBCHZHKDVHLJKH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 550.32, ALogP 5.43, HBA 6, HBD 1, PSA 90.29, QED 0.34
Compound (SMILES): COC(=O)c1c(CNC(=O)c2cccc(Cl)c2)c(=O)c2ccc(OC)cc2n1-c1ccccc1
InChIKey: ABVHUCFOHAUHAT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 476.92, ALogP 4.37, HBA 6, HBD 1, PSA 86.63, QED 0.42
Compound (SMILES): COC(=O)c1c(CNC(=O)c2cccc(OC)c2)c(=O)c2ccc(OC)cc2n1-c1ccccc1
InChIKey: CJADSWHBTAMJHW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 472.5, ALogP 3.72, HBA 7, HBD 1, PSA 95.86, QED 0.41
Compound (SMILES): COC(=O)c1c(CNC(=O)c2ccc(F)c(F)c2)c(=O)c2ccc(OC)cc2n1-c1ccccc1
InChIKey: GCYRDTSOTKXHKC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 478.45, ALogP 3.99, HBA 6, HBD 1, PSA 86.63, QED 0.42
Compound (SMILES): COC(=O)c1c(CNC(=O)c2ccc(C(C)(C)C)cc2)c(=O)c2ccc(OC)cc2n1-c1ccccc1
InChIKey: AWAQPXPCPKEAIR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 498.58, ALogP 5.01, HBA 6, HBD 1, PSA 86.63, QED 0.38
Compound (SMILES): COC(=O)c1c(CNC(=O)c2ccc(OC)cc2)c(=O)c2ccc(OC)cc2n1-c1ccccc1
InChIKey: XDEROEQXSOVTFI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 472.5, ALogP 3.72, HBA 7, HBD 1, PSA 95.86, QED 0.41
Compound (SMILES): COC(=O)c1c(CNC(=O)c2cccnc2)c(=O)c2ccc(OC)cc2n1-c1ccccc1
InChIKey: QZAPVCQJMBTNGH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 443.46, ALogP 3.11, HBA 7, HBD 1, PSA 99.52, QED 0.46
Compound (SMILES): COC(=O)c1c(CNC(=O)c2ccc(F)cc2)c(=O)c2ccc(OC)cc2n1-c1ccccc1
InChIKey: NEVDNSQAVPRRPN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 460.46, ALogP 3.86, HBA 6, HBD 1, PSA 86.63, QED 0.44
Compound (SMILES): COC(=O)c1c(CNC(=O)c2ccc(N(C)C)cc2)c(=O)c2ccc(OC)cc2n1-c1ccccc1
InChIKey: OOZNKMIBEUSKGM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 485.54, ALogP 3.78, HBA 7, HBD 1, PSA 89.87, QED 0.4
Compound (SMILES): COC(=O)c1c(CNC(=O)c2ccc(Cl)cc2)c(=O)c2ccc(OC)cc2n1-c1ccccc1
InChIKey: USOQWORLWWZIFI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 476.92, ALogP 4.37, HBA 6, HBD 1, PSA 86.63, QED 0.42
Compound (SMILES): COC(=O)c1c(CNC(=O)c2ccc(N3CCOCC3)nc2)c(=O)c2ccc(F)cc2n1-c1ccccc1
InChIKey: KUBIYYHWKAAPEV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 516.53, ALogP 3.08, HBA 8, HBD 1, PSA 102.76, QED 0.39
Compound (SMILES): COC(=O)c1c(CNC(=O)c2ccc(Cl)nc2)c(=O)c2ccc(F)cc2n1-c1ccccc1
InChIKey: AZSCGEOVKWIASM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 465.87, ALogP 3.89, HBA 6, HBD 1, PSA 90.29, QED 0.36
Compound (SMILES): COc1cc2ncnc(NCc3cn(-c4ccccc4)c4cc(Cl)ccc4c3=O)c2cc1OC
InChIKey: BXAZUSTWIFOWPZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 472.93, ALogP 5.22, HBA 7, HBD 1, PSA 78.27, QED 0.36
Compound (SMILES): O=c1c(CNc2ncnc3cc(F)ccc23)cn(-c2ccccc2)c2cc(Cl)ccc12
InChIKey: OSYLIHQCWGBAND-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 430.87, ALogP 5.34, HBA 5, HBD 1, PSA 59.81, QED 0.42
Compound (SMILES): O=c1c(CNc2cc(N3CCCCC3)ncn2)cn(-c2ccccc2)c2cc(Cl)ccc12
InChIKey: WKRNYVKZKGKPCY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 445.95, ALogP 5.04, HBA 6, HBD 1, PSA 63.05, QED 0.47
Compound (SMILES): O=c1c(CNc2nc3ccccc3s2)cn(-c2ccccc2)c2cc(Cl)ccc12
InChIKey: PVRDGTJHCRJNLU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 417.92, ALogP 5.87, HBA 5, HBD 1, PSA 46.92, QED 0.4
Compound (SMILES): O=c1c(CNc2nc3ccccc3[nH]2)cn(-c2ccccc2)c2cc(Cl)ccc12
InChIKey: FXEYRCCJGDWFMZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 400.87, ALogP 5.13, HBA 4, HBD 2, PSA 62.71, QED 0.44
Compound (SMILES): N#CN/C(=N\Cc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)N1CCOCC1
InChIKey: LBGHMLNMXYBIBJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 421.89, ALogP 2.9, HBA 5, HBD 1, PSA 82.65, QED 0.3
Compound (SMILES): N#CN/C(=N\Cc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)Nc1ccccc1
InChIKey: AHJPVHLHYWORNC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 427.9, ALogP 4.68, HBA 4, HBD 2, PSA 82.21, QED 0.21
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)Oc1ccccc1
InChIKey: HYOJDIZGAPSRMH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 404.85, ALogP 4.93, HBA 4, HBD 1, PSA 60.33, QED 0.52
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)N1CCN(c2ccccc2)CC1
InChIKey: CELJZIOWWKEEII-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Enzyme Assay: In vitro JNK1 assay.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 472.98, ALogP 4.68, HBA 4, HBD 1, PSA 57.58, QED 0.47
Compound (SMILES): CCCCNC(=O)C1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O
InChIKey: HYHKCGZDCKPSOZ-ZYAAFAJCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding Assay: Binding assay of opioid receptor.
Measurement: Ki = 8.76 nM (pChEMBL 8.0600004196167)
Descriptors: MW 440.54, ALogP 1.67, HBA 6, HBD 3, PSA 99.1, QED 0.46
Compound (SMILES): CC(C)NC(=O)C1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O
InChIKey: OHAFATRCBNGKAV-LTOFOCRHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding Assay: Binding assay of opioid receptor.
Measurement: Ki = 5.18 nM (pChEMBL 8.289999961853027)
Descriptors: MW 426.51, ALogP 1.28, HBA 6, HBD 3, PSA 99.1, QED 0.63
Compound (SMILES): O=C1C(C(=O)N2CCCC2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: GNVUSVJDTFGETE-ZYAAFAJCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding Assay: Binding assay of opioid receptor.
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 438.52, ALogP 1.37, HBA 6, HBD 2, PSA 90.31, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1)C1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O
InChIKey: QGOCLSVZHOHHBR-CYYFMRKFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding Assay: Binding assay of opioid receptor.
Measurement: Ki = 19.92 nM (pChEMBL 7.699999809265137)
Descriptors: MW 460.53, ALogP 2.39, HBA 6, HBD 3, PSA 99.1, QED 0.61
Compound (SMILES): CN(Cc1ccccc1)C(=O)C1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O
InChIKey: PIQAWHRDGOBTAS-XWNPEIPWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding Assay: Binding assay of opioid receptor.
Measurement: Ki = 5.02 nM (pChEMBL 8.300000190734863)
Descriptors: MW 488.58, ALogP 2.41, HBA 6, HBD 2, PSA 90.31, QED 0.63
Compound (SMILES): O=C(NCCOc1ccccc1)C1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O
InChIKey: VWXPCRAFSSKJNE-XWNPEIPWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding Assay: Binding assay of opioid receptor.
Measurement: Ki = 5.34 nM (pChEMBL 8.270000457763672)
Descriptors: MW 504.58, ALogP 1.95, HBA 7, HBD 3, PSA 108.33, QED 0.39
Compound (SMILES): CN(C)c1ccc(NC(=O)C2C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H](O6)C2=O)cc1
InChIKey: CVBDVAGENCBLPX-XWNPEIPWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding Assay: Binding assay of opioid receptor.
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 503.6, ALogP 2.46, HBA 7, HBD 3, PSA 102.34, QED 0.54
Compound (SMILES): COC(=O)C(C)(C)NC(=O)C1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O
InChIKey: JPAWAVRQIRHWTN-FLYAZYLRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding Assay: Binding assay of opioid receptor.
Measurement: Ki = 3.99 nM (pChEMBL 8.399999618530273)
Descriptors: MW 484.55, ALogP 0.82, HBA 8, HBD 3, PSA 125.4, QED 0.41
Compound (SMILES): O=C(Nc1cccnc1)C1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O
InChIKey: BOAUMCRVBGJBTM-KQHTUCOESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding Assay: Binding assay of opioid receptor.
Measurement: Ki = 5.23 nM (pChEMBL 8.279999732971191)
Descriptors: MW 461.52, ALogP 1.79, HBA 7, HBD 3, PSA 111.99, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)C2=C(O)[C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)cn1
InChIKey: CJDCZYLUNDSOAX-NVHRKQFISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding Assay: Binding assay of opioid receptor.
Measurement: Ki = 27.65 nM (pChEMBL 7.559999942779541)
Descriptors: MW 491.54, ALogP 2.42, HBA 8, HBD 4, PSA 124.38, QED 0.5
Compound (SMILES): O=C(NS(=O)(=O)c1cccc(Cl)c1)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1
InChIKey: IGOJPKHASIKKDA-GYHUNEDQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding Assay: Binding assay of opioid receptor.
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 559.04, ALogP 2.54, HBA 8, HBD 4, PSA 136.4, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)C2=C(O)[C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)cc1
InChIKey: GTOUEJVVMMWJKO-NZHOUOPXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding Assay: Binding assay of opioid receptor.
Measurement: Ki = 1.68 nM (pChEMBL 8.779999732971191)
Descriptors: MW 554.62, ALogP 1.89, HBA 9, HBD 4, PSA 145.63, QED 0.42
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(F)cc1)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1
InChIKey: POPLCUBHJSPRME-GYHUNEDQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding Assay: Binding assay of opioid receptor.
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 542.59, ALogP 2.02, HBA 8, HBD 4, PSA 136.4, QED 0.45
Compound (SMILES): COC(=O)C1(NC(=O)C2=C(O)[C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)CCCC1
InChIKey: WKHWASYAMPTDBQ-TUFAMUHWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding Assay: Binding assay of opioid receptor.
Measurement: Ki = 9.85 nM (pChEMBL 8.010000228881836)
Descriptors: MW 510.59, ALogP 1.98, HBA 8, HBD 4, PSA 128.56, QED 0.44
Compound (SMILES): COC(=O)C1(NC(=O)C2=C(O)[C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)CC1
InChIKey: XVCJWAXHXOUVTJ-GZIHESCCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding Assay: Binding assay of opioid receptor.
Measurement: Ki = 9.76 nM (pChEMBL 8.010000228881836)
Descriptors: MW 482.53, ALogP 1.2, HBA 8, HBD 4, PSA 128.56, QED 0.46
Compound (SMILES): Cc1cc(NC(=O)C2=C(O)[C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)on1
InChIKey: PFUXMNKRBDJDGE-TVIIKGFISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding Assay: Binding assay of opioid receptor.
Measurement: Ki = 15.53 nM (pChEMBL 7.809999942779541)
Descriptors: MW 465.51, ALogP 2.31, HBA 8, HBD 4, PSA 128.29, QED 0.54
Compound (SMILES): O=C(N[C@H]1CCOC1=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1
InChIKey: APQZOVJQCWIGKJ-MHKQZNSJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding Assay: Binding assay of opioid receptor.
Measurement: Ki = 13.87 nM (pChEMBL 7.860000133514404)
Descriptors: MW 468.51, ALogP 0.81, HBA 8, HBD 4, PSA 128.56, QED 0.48
Compound (SMILES): O=C(O)c1cccc(NC(=O)C2C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H](O6)C2=O)c1
InChIKey: VKKQSVVXVBSGNM-PKIMVOHUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding Assay: Binding assay of opioid receptor.
Measurement: Ki = 3.01 nM (pChEMBL 8.520000457763672)
Descriptors: MW 504.54, ALogP 2.09, HBA 7, HBD 4, PSA 136.4, QED 0.45
Compound (SMILES): COC(=O)C1(NC(=O)C2C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H](O6)C2=O)CCC1
InChIKey: PKWPDXMHTLQAHB-UFBIKCTLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding Assay: Binding assay of opioid receptor.
Measurement: Ki = 9.45 nM (pChEMBL 8.029999732971191)
Descriptors: MW 496.56, ALogP 0.96, HBA 8, HBD 3, PSA 125.4, QED 0.41
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cn1)C1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O
InChIKey: DAELDRHQUFFKCS-SNJAMQPHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding Assay: Binding assay of opioid receptor.
Measurement: Ki = 13.28 nM (pChEMBL 7.880000114440918)
Descriptors: MW 506.52, ALogP 1.69, HBA 9, HBD 3, PSA 155.13, QED 0.31
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)C2C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H](O6)C2=O)c1
InChIKey: VFZWXANKGZKMBN-JORSOQSHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding Assay: Binding assay of opioid receptor.
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 625.74, ALogP 2.43, HBA 9, HBD 3, PSA 145.71, QED 0.36
Compound (SMILES): Cc1cc(=O)[nH]c2cc(NC(=O)C3C[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@@H](O7)C3=O)ccc12
InChIKey: MNKNMTGWEYFJEH-VJPISLKHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding Assay: Binding assay of opioid receptor.
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 541.6, ALogP 2.54, HBA 7, HBD 4, PSA 131.96, QED 0.37
Compound (SMILES): COc1cc(NC(=O)C2C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H](O6)C2=O)ncn1
InChIKey: ZWCQNWAWVFWWPF-IYQPGCDRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding Assay: Binding assay of opioid receptor.
Measurement: Ki = 5.28 nM (pChEMBL 8.279999732971191)
Descriptors: MW 492.53, ALogP 1.19, HBA 9, HBD 3, PSA 134.11, QED 0.53
Compound (SMILES): CC(C)NC(=O)C1=C(NS(=O)(=O)c2ccc(Cl)cc2)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1
InChIKey: XZFHZDQHNXYJBV-ANYDQABYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding Assay: Binding assay of opioid receptor.
Measurement: Ki = 11.02 nM (pChEMBL 7.960000038146973)
Descriptors: MW 600.14, ALogP 2.98, HBA 7, HBD 4, PSA 128.2, QED 0.39
Compound (SMILES): COCC1(NC(=O)C2C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H](O6)C2=O)CC1
InChIKey: UAOIUFWACXVQDM-MUWVEXSBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding Assay: Binding assay of opioid receptor.
Measurement: Ki = 3.73 nM (pChEMBL 8.430000305175781)
Descriptors: MW 468.55, ALogP 1.05, HBA 7, HBD 3, PSA 108.33, QED 0.54
Compound (SMILES): CC(C)(NC(=O)C1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O)c1nc(-c2ccccc2)no1
InChIKey: CZMKSZPFKORSET-GOMPUXDDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding Assay: Binding assay of opioid receptor.
Measurement: Ki = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 570.65, ALogP 2.85, HBA 9, HBD 3, PSA 138.02, QED 0.38
Compound (SMILES): Cc1noc(C(C)(C)NC(=O)C2C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H](O6)C2=O)n1
InChIKey: XWBHWGSSPMESLQ-UFBIKCTLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding Assay: Binding assay of opioid receptor.
Measurement: Ki = 5.77 nM (pChEMBL 8.239999771118164)
Descriptors: MW 508.58, ALogP 1.49, HBA 9, HBD 3, PSA 138.02, QED 0.51
Compound (SMILES): COCC(C)(C)NC(=O)C1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O
InChIKey: SAPIHPLOSWDXFG-MUWVEXSBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding Assay: Binding assay of opioid receptor.
Measurement: Ki = 2.46 nM (pChEMBL 8.609999656677246)
Descriptors: MW 470.57, ALogP 1.29, HBA 7, HBD 3, PSA 108.33, QED 0.54
Compound (SMILES): COCC(C)(COC)NC(=O)C1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O
InChIKey: CSTPOZVPOSMAKA-KNSXCQBGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding Assay: Binding assay of opioid receptor.
Measurement: Ki = 14.38 nM (pChEMBL 7.840000152587891)
Descriptors: MW 500.59, ALogP 0.92, HBA 8, HBD 3, PSA 117.56, QED 0.45
Compound (SMILES): CC(C)NC(=O)C1=C(NS(=O)(=O)c2ccc(F)cc2)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1
InChIKey: ZZQJXMZXBWAEFJ-ANYDQABYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding Assay: Binding assay of opioid receptor.
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 583.68, ALogP 2.46, HBA 7, HBD 4, PSA 128.2, QED 0.39
Compound (SMILES): N=C(N)n1c(=N)ccc2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)cc21
InChIKey: KWISMKBCBPNONA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Kinase Assay: Activated Akt isoforms and pleckstrin homology domain deletion constructs were assayed utilizing a GSK-derived biotinylated peptide substrate. The extend of peptide was determined by Homogeneous Time Resolved Fluorescence (HTRF) using a lanthanide chelate (Lance)-coupled monoclonal antibody specific for the phosphopeptide in combination with a streptavidin-linked allophycocyanin (SA-APC) fluorophore which will bind to the biotin moiety on the peptide.
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 408.51, ALogP 3.93, HBA 5, HBD 4, PSA 117.56, QED 0.3
Compound (SMILES): CC(=N)n1c(=N)ccc2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)cc21
InChIKey: AALVALRERVYCLE-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Kinase Assay: Activated Akt isoforms and pleckstrin homology domain deletion constructs were assayed utilizing a GSK-derived biotinylated peptide substrate. The extend of peptide was determined by Homogeneous Time Resolved Fluorescence (HTRF) using a lanthanide chelate (Lance)-coupled monoclonal antibody specific for the phosphopeptide in combination with a streptavidin-linked allophycocyanin (SA-APC) fluorophore which will bind to the biotin moiety on the peptide.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 407.52, ALogP 5.03, HBA 5, HBD 3, PSA 91.54, QED 0.33
Compound (SMILES): N=C(c1ccccc1)n1c(=N)ccc2nc(-c3ccc(C4(N)CC(F)(F)C4)cc3)c(-c3ccccc3)cc21
InChIKey: UYRDQFMUPMVKQL-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Kinase Assay: Activated Akt isoforms and pleckstrin homology domain deletion constructs were assayed utilizing a GSK-derived biotinylated peptide substrate. The extend of peptide was determined by Homogeneous Time Resolved Fluorescence (HTRF) using a lanthanide chelate (Lance)-coupled monoclonal antibody specific for the phosphopeptide in combination with a streptavidin-linked allophycocyanin (SA-APC) fluorophore which will bind to the biotin moiety on the peptide.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 505.57, ALogP 6.31, HBA 5, HBD 3, PSA 91.54, QED 0.2