lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Nc2cc(C)c(C#N)c(N[C@H](C)CCCC(C)(C)O)n2)n[nH]1
InChIKey: XHHRGYCOEVNAKV-CYBMUJFWSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of phosphotransferase activity of recombinant aurora A expressed in HeLa cells
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 356.47, ALogP 3.78, HBA 6, HBD 4, PSA 109.65, QED 0.57
Compound (SMILES): O=C(c1ccc(-c2cccc(CN3CCCC3)c2)s1)N1N=C(c2cccnc2)CC1c1c(O)cccc1F
InChIKey: WNJWWZITNLSOTM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant after 2 hrs
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 526.64, ALogP 6.24, HBA 6, HBD 1, PSA 69.03, QED 0.32
Compound (SMILES): O=C(c1ccc(-c2ccccn2)s1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: QPGIWMWTJYDFOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant after 2 hrs
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 426.5, ALogP 4.9, HBA 6, HBD 1, PSA 78.68, QED 0.5
Compound (SMILES): NCc1ccc(-c2ccc(C(=O)N3N=C(c4cccnc4)CC3c3c(O)cccc3F)s2)cc1
InChIKey: ZJALCVRKJKBJOP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant after 2 hrs
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 472.55, ALogP 5.11, HBA 6, HBD 2, PSA 91.81, QED 0.42
Compound (SMILES): O=C(c1ccc(-c2ccc3c(c2)CNCC3)s1)N1N=C(c2cccnc2)CC1c1c(O)cccc1F
InChIKey: YMQNUCVQENVLKO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant after 2 hrs
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 498.58, ALogP 5.29, HBA 6, HBD 2, PSA 77.82, QED 0.4
Compound (SMILES): O=C(c1ccc(-c2ccc3c(c2)CCNC3)s1)N1N=C(c2cccnc2)CC1c1c(O)cccc1F
InChIKey: MQTQMFOWPSPMKH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant after 2 hrs
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 498.58, ALogP 5.29, HBA 6, HBD 2, PSA 77.82, QED 0.4
Compound (SMILES): O=C(c1ccc(-c2ccc3c(c2)CNC3)s1)N1N=C(c2cccnc2)CC1c1c(O)cccc1F
InChIKey: NTOFFMAVACSJCM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant after 2 hrs
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 484.56, ALogP 5.25, HBA 6, HBD 2, PSA 77.82, QED 0.41
Compound (SMILES): NCc1ccccc1-c1ccc(C(=O)N2N=C(c3cncc(F)c3)CC2c2ccccc2O)s1
InChIKey: PZBLFAYHKXNIBR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant after 2 hrs
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 472.55, ALogP 5.11, HBA 6, HBD 2, PSA 91.81, QED 0.42
Compound (SMILES): NCc1ccccc1-c1ccc(C(=O)N2N=C(c3cncc(N)c3)CC2c2ccccc2O)s1
InChIKey: DYCDLRQAFJFZHC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant after 2 hrs
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 469.57, ALogP 4.55, HBA 7, HBD 3, PSA 117.83, QED 0.4
Compound (SMILES): CC(=O)Nc1cncc(C2=NN(C(=O)c3ccc(-c4ccccn4)s3)C(c3ccccc3O)C2)c1
InChIKey: CBMCUHUKYJZZJE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant after 2 hrs
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 483.55, ALogP 4.86, HBA 7, HBD 2, PSA 107.78, QED 0.42
Compound (SMILES): O=C(c1ccc(-c2ccccn2)s1)N1N=C(c2cncc(CO)c2)CC1c1ccccc1O
InChIKey: WJVURUQSUUCLDV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant after 2 hrs
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 456.53, ALogP 4.39, HBA 7, HBD 2, PSA 98.91, QED 0.46
Compound (SMILES): Nc1cncc(C2=NN(C(=O)c3ccc(-c4ccccn4)s3)C(c3ccccc3O)C2)c1
InChIKey: UAIBGKHQNYDHJB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant after 2 hrs
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 441.52, ALogP 4.48, HBA 7, HBD 2, PSA 104.7, QED 0.49
Compound (SMILES): COc1cc2c(-c3ccc(O)cc3)nc3[nH]nc(C)c3c2cc1OC
InChIKey: NZFDUXFFCQXOCD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay
Measurement: IC50 <= 99 nM (pChEMBL 7.004000186920166)
Descriptors: MW 335.36, ALogP 3.81, HBA 5, HBD 2, PSA 80.26, QED 0.59
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)O
InChIKey: RBHBOUYXUXWCNJ-WDZFZDKYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 300.29, ALogP 2.96, HBA 2, HBD 3, PSA 82.19, QED 0.75
Compound (SMILES): COc1c(OCCN2CCCCC2)cc(F)c2c(-c3ccc(O)c(Cl)c3)nc3[nH]nc(C)c3c12
InChIKey: OISYUOSAHZRSAK-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay
Measurement: IC50 <= 99 nM (pChEMBL 7.004000186920166)
Descriptors: MW 484.96, ALogP 5.46, HBA 6, HBD 2, PSA 83.5, QED 0.38
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1c[nH]nc1-c1ccccc1
InChIKey: RINGOEHWKXCHGN-GDNBJRDFSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin) using AKRRRLSSLRA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 287.32, ALogP 3.57, HBA 2, HBD 2, PSA 57.78, QED 0.71
Compound (SMILES): COc1cc(-c2nc3cc(C)ccn3c2/N=C/c2cc(Cl)ccc2O)ccc1O
InChIKey: PXBMEVQTWPOWEX-WYMPLXKRSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 407.86, ALogP 5.13, HBA 6, HBD 2, PSA 79.35, QED 0.46
Compound (SMILES): Oc1ccc(Nc2ncnc3ccc(Br)cc23)cc1
InChIKey: NUEYAAFFKDXSJP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 316.16, ALogP 3.84, HBA 4, HBD 2, PSA 58.04, QED 0.71
Compound (SMILES): CCOC(=O)c1ccc(Nc2nc(Nc3ccc(Cl)cc3)c3nccnc3n2)cc1
InChIKey: XTPOPDGVENHAMW-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 420.86, ALogP 4.74, HBA 8, HBD 2, PSA 101.92, QED 0.43
Compound (SMILES): Cc1ccc(NC2=NC(=O)/C(=C3\C(=O)Nc4ccccc43)S2)cc1
InChIKey: ZCOOFNROYAPXKR-CCEZHUSRSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 335.39, ALogP 3.4, HBA 4, HBD 2, PSA 70.56, QED 0.78
Compound (SMILES): Oc1ccccc1-c1nc(Nc2ccc(Cl)cc2)c2ccccc2n1
InChIKey: MTTOHRDKQDVTCP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay
Measurement: IC50 = 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 347.81, ALogP 5.4, HBA 4, HBD 2, PSA 58.04, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc2ncnc(Nc3ccc(O)cc3)c2c1
InChIKey: BWXSXBMFAYQEDO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay
Measurement: IC50 = 8660 nM (pChEMBL 5.059999942779541)
Descriptors: MW 282.26, ALogP 2.99, HBA 6, HBD 2, PSA 101.18, QED 0.43
Compound (SMILES): CC1CN(Cc2c(-c3cccs3)[nH]c3ncccc23)CC(C)O1
InChIKey: NIBBOEBCXIUYSV-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay
Measurement: IC50 = 9290 nM (pChEMBL 5.03000020980835)
Descriptors: MW 327.45, ALogP 3.9, HBA 4, HBD 1, PSA 41.15, QED 0.79
Compound (SMILES): Cc1cc(-c2cccc(N)c2)c(/C=C2\C(=O)Nc3ccccc32)[nH]1
InChIKey: JRPAIDBPUFFPTI-BOPFTXTBSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay
Measurement: IC50 = 61.8 nM (pChEMBL 7.210000038146973)
Descriptors: MW 315.38, ALogP 4.07, HBA 2, HBD 3, PSA 70.91, QED 0.49
Compound (SMILES): Cc1cc(-c2ccc(N)cc2)c(/C=C2\C(=O)Nc3ccccc32)[nH]1
InChIKey: PRKMBPQYMVXIKY-BOPFTXTBSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay
Measurement: IC50 = 367.6 nM (pChEMBL 6.429999828338623)
Descriptors: MW 315.38, ALogP 4.07, HBA 2, HBD 3, PSA 70.91, QED 0.49
Compound (SMILES): Cc1cc(-c2cccc(N)c2)c(/C=C2\C(=O)Nc3ccc(N)cc32)[nH]1
InChIKey: YEXDIWLLKXLQBS-YVLHZVERSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay
Measurement: IC50 = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 330.39, ALogP 3.65, HBA 3, HBD 4, PSA 96.93, QED 0.43
Compound (SMILES): Cc1cc(-c2ccc(N)cc2)c(/C=C2\C(=O)Nc3ccc(N)cc32)[nH]1
InChIKey: VDUJMJVBJLQVIU-YVLHZVERSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay
Measurement: IC50 = 68.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 330.39, ALogP 3.65, HBA 3, HBD 4, PSA 96.93, QED 0.43
Compound (SMILES): C[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)c(F)cc1C#N)c1ccc(F)cc1
InChIKey: RIJRDASGHLOWRC-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 after 60 min
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 380.4, ALogP 4.75, HBA 5, HBD 3, PSA 89.42, QED 0.57
Compound (SMILES): CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)c(C#N)cc2F)n[nH]1
InChIKey: QRAQXWWNHQMCBH-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 after 60 min
Measurement: IC50 = 1735 nM (pChEMBL 5.760000228881836)
Descriptors: MW 398.42, ALogP 4.66, HBA 6, HBD 3, PSA 98.65, QED 0.54
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)c(C#N)cc2F)n[nH]1
InChIKey: SUNXHXDJOIXABJ-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 after 60 min
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 354.36, ALogP 4.18, HBA 5, HBD 3, PSA 89.42, QED 0.64
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(C#N)cc2F)n[nH]1
InChIKey: HIHOEGPXVVKJPP-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 after 60 min
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 355.35, ALogP 3.57, HBA 6, HBD 3, PSA 102.31, QED 0.65
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(C#N)cc2Cl)n[nH]1
InChIKey: DWBXDMFMVZHVSB-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 after 60 min
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 371.81, ALogP 4.09, HBA 6, HBD 3, PSA 102.31, QED 0.62
Compound (SMILES): O=C1CCc2ccc(CCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)nc2N1
InChIKey: PPTRNJJUIFECMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 447.41, ALogP 4.81, HBA 4, HBD 1, PSA 48.47, QED 0.62
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)nc2N1
InChIKey: VULDVDPDFZYFND-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in CHO cells after 1.5 hrs by microbeta counting method
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 449.38, ALogP 4.25, HBA 5, HBD 1, PSA 57.7, QED 0.64
Compound (SMILES): O=c1ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)nc2[nH]1
InChIKey: XBWNTYFNUFPCHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 447.37, ALogP 4.21, HBA 5, HBD 1, PSA 61.46, QED 0.55
Compound (SMILES): O=c1ccc2cnc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2[nH]1
InChIKey: IXCOCXDWNZNCFL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 447.37, ALogP 4.21, HBA 5, HBD 1, PSA 61.46, QED 0.55
Compound (SMILES): O=c1ccc2cnc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)nc2[nH]1
InChIKey: ONWXXZNGMBXUOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 448.35, ALogP 3.61, HBA 6, HBD 1, PSA 74.35, QED 0.56
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4ccccc4Cl)CC3)nc2N1
InChIKey: OCWPTCQPXOGOJA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 414.94, ALogP 3.6, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(F)c4Cl)CC3)nc2N1
InChIKey: NAMQSYKUAOZTKL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 432.93, ALogP 3.74, HBA 5, HBD 1, PSA 57.7, QED 0.68
Compound (SMILES): Cc1cccc(N2CCN(CCCCOc3ccc4c(n3)NC(=O)CC4)CC2)c1Cl
InChIKey: INPZJTQIZICEOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 428.96, ALogP 3.91, HBA 5, HBD 1, PSA 57.7, QED 0.68
Compound (SMILES): Cc1ccccc1N1CCN(CCCCOc2ccc3c(n2)NC(=O)CC3)CC1
InChIKey: CRHLQSKLPOQEER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 50.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 394.52, ALogP 3.26, HBA 5, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): Cc1cccc(N2CCN(CCCCOc3ccc4c(n3)NC(=O)CC4)CC2)c1C
InChIKey: NVMHXLWQTVRZFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 408.55, ALogP 3.56, HBA 5, HBD 1, PSA 57.7, QED 0.71
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CCCCOc2ccc3c(n2)NC(=O)CC3)CC1
InChIKey: GIALFYFYXHAZSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 428.96, ALogP 3.91, HBA 5, HBD 1, PSA 57.7, QED 0.68
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4F)CC3)nc2N1
InChIKey: NLAPYFUIFIHYFO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 432.93, ALogP 3.74, HBA 5, HBD 1, PSA 57.7, QED 0.68
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(C(F)(F)F)c4Cl)CC3)nc2N1
InChIKey: JMXCICODDRWOSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 482.93, ALogP 4.62, HBA 5, HBD 1, PSA 57.7, QED 0.58
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4C(F)(F)F)CC3)nc2N1
InChIKey: YFIBOKLKHXZNEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 482.93, ALogP 4.62, HBA 5, HBD 1, PSA 57.7, QED 0.58
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc5c4CCC5)CC3)nc2N1
InChIKey: XJZDTABDIWRHTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 420.56, ALogP 3.44, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc5c4CCCC5)CC3)nc2N1
InChIKey: VMYDRWOVWUPFPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 434.58, ALogP 3.83, HBA 5, HBD 1, PSA 57.7, QED 0.67
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc5c4CCCO5)CC3)nc2N1
InChIKey: ANCFDBAFLRCWEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 436.56, ALogP 3.27, HBA 6, HBD 1, PSA 66.93, QED 0.67
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc5c4OCCC5)CC3)nc2N1
InChIKey: NRFJXDLMBKNOHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 436.56, ALogP 3.27, HBA 6, HBD 1, PSA 66.93, QED 0.67
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc5ccccc45)CC3)nc2N1
InChIKey: QGNOXTFZOLDODX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 430.55, ALogP 4.1, HBA 5, HBD 1, PSA 57.7, QED 0.57
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4c(F)ccc5ccccc45)CC3)nc2N1
InChIKey: XTIPDLJJVIOGHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 448.54, ALogP 4.24, HBA 5, HBD 1, PSA 57.7, QED 0.55
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cc(F)cc5ccccc45)CC3)nc2N1
InChIKey: YOBZEYPRYAJSBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 448.54, ALogP 4.24, HBA 5, HBD 1, PSA 57.7, QED 0.55
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4ccc(F)c5ccccc45)CC3)nc2N1
InChIKey: SNRFPPXPEBWCDV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 448.54, ALogP 4.24, HBA 5, HBD 1, PSA 57.7, QED 0.55
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc5c(F)cccc45)CC3)nc2N1
InChIKey: PZKFEDNPDKFAPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 448.54, ALogP 4.24, HBA 5, HBD 1, PSA 57.7, QED 0.55
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc5cc(F)ccc45)CC3)nc2N1
InChIKey: PLKOFQSGOPKBMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 448.54, ALogP 4.24, HBA 5, HBD 1, PSA 57.7, QED 0.55
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc5ccc(F)cc45)CC3)nc2N1
InChIKey: CGVZEZGEEUBAEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 448.54, ALogP 4.24, HBA 5, HBD 1, PSA 57.7, QED 0.55
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc5cccc(F)c45)CC3)nc2N1
InChIKey: PNRXQZLTVQCRMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 448.54, ALogP 4.24, HBA 5, HBD 1, PSA 57.7, QED 0.55
Compound (SMILES): O=C1CC2(CCN(c3ccc(C(=O)NCC(O)c4ccccc4)nn3)CC2)Oc2ccccc2N1
InChIKey: MDWNFVVVDDPHLK-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of mouse liver microsome SCD1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 473.53, ALogP 2.7, HBA 7, HBD 3, PSA 116.68, QED 0.52
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1ccc(N2CCC3(CCNc4ccccc4O3)CC2)nn1
InChIKey: UCCRHQVZBHVRIX-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of mouse liver microsome SCD1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.55, ALogP 3.17, HBA 7, HBD 3, PSA 99.61, QED 0.54
Compound (SMILES): CN1CCC2(CCN(c3ccc(C(=O)NCC(O)c4ccccc4)nn3)CC2)Oc2ccccc21
InChIKey: WGKNCBOCXQLHDO-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of mouse liver microsome SCD1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 473.58, ALogP 3.2, HBA 7, HBD 2, PSA 90.82, QED 0.59
Compound (SMILES): CN1CCC2(CCN(c3ccc(C(=O)NCC(O)c4cccnc4)nn3)CC2)Oc2ccccc21
InChIKey: PFEGOQVRJUBECN-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 transfected in human 293A cells after 30 mins by whole cell assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 474.57, ALogP 2.59, HBA 8, HBD 2, PSA 103.71, QED 0.58
Compound (SMILES): CCN1CCC2(CCN(c3ccc(C(=O)NCC(O)c4cccnc4)nn3)CC2)Oc2ccccc21
InChIKey: CYOSOQNLLDMDAG-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 transfected in human 293A cells after 30 mins by whole cell assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 488.59, ALogP 2.98, HBA 8, HBD 2, PSA 103.71, QED 0.55
Compound (SMILES): CC(C)N1CCC2(CCN(c3ccc(C(=O)NCC(O)c4cccnc4)nn3)CC2)Oc2ccccc21
InChIKey: PZKBKFUOXSPSOT-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 transfected in human 293A cells after 30 mins by whole cell assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 502.62, ALogP 3.37, HBA 8, HBD 2, PSA 103.71, QED 0.53
Compound (SMILES): O=C(NCC(O)c1cccnc1)c1ccc(N2CCC3(CC2)CCN(CC2CC2)c2ccccc2O3)nn1
InChIKey: WPUFSUFYEYOKFL-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 transfected in human 293A cells after 30 mins by whole cell assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 514.63, ALogP 3.37, HBA 8, HBD 2, PSA 103.71, QED 0.49
Compound (SMILES): O=C(NCC(O)c1cccnc1)c1ccc(N2CCC3(CC2)CCN(CCO)c2ccccc2O3)nn1
InChIKey: UOBSJRCSGINYIK-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 transfected in human 293A cells after 30 mins by whole cell assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 504.59, ALogP 1.96, HBA 9, HBD 3, PSA 123.94, QED 0.44
Compound (SMILES): COc1ccccc1C1CCN(Cc2nc3ccccc3n2C)CC1
InChIKey: MJDLYRJRCRLNGE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells assessed as inhibition of quinpirole-induced effect
Measurement: EC50 = 951 nM (pChEMBL 6.019999980926514)
Descriptors: MW 335.45, ALogP 3.96, HBA 4, HBD 0, PSA 30.29, QED 0.72
Compound (SMILES): Cn1c(CN2CCC(c3ccc(F)cc3)CC2)nc2ccccc21
InChIKey: YEJCZFQPJIMMCF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat corpus striatum by beta plate scintillation counting
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 323.42, ALogP 4.09, HBA 3, HBD 0, PSA 21.06, QED 0.72
Compound (SMILES): Cn1c(CN2CCC(c3ccc(Cl)cc3F)CC2)nc2ccccc21
InChIKey: ZOSDMAHANBIICB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat corpus striatum by beta plate scintillation counting
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 357.86, ALogP 4.75, HBA 3, HBD 0, PSA 21.06, QED 0.67
Compound (SMILES): Cn1c(CN2CCC(c3ccc(C(F)(F)F)cc3)CC2)nc2ncccc21
InChIKey: JJJUTEJMSCWLKG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat corpus striatum by beta plate scintillation counting
Measurement: Ki = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 374.41, ALogP 4.37, HBA 4, HBD 0, PSA 33.95, QED 0.68
Compound (SMILES): Cn1c(CN2CCC(c3ccc(C(F)(F)F)cc3)CC2)nc2cnccc21
InChIKey: OPQVLALJVICCEZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat corpus striatum by beta plate scintillation counting
Measurement: Ki = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 374.41, ALogP 4.37, HBA 4, HBD 0, PSA 33.95, QED 0.68
Compound (SMILES): COc1cc(C(F)(F)F)ccc1C1CCN(Cc2nc3ncccc3n2C)CC1
InChIKey: OQNTWJNDKUVZAQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat corpus striatum by beta plate scintillation counting
Measurement: Ki = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 404.44, ALogP 4.38, HBA 5, HBD 0, PSA 43.18, QED 0.65
Compound (SMILES): COc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12
InChIKey: OEFVEGDPRVNFMP-VHSXEESVSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase Ser84Leu mutant assessed as inhibition of supercoiling of pBR322 DNA after 60 min by gel electrophoresis assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 418.49, ALogP 2.56, HBA 7, HBD 2, PSA 93.35, QED 0.68
Compound (SMILES): CN[C@@H](C)[C@@H]1CCN(c2c(F)cc3c(=O)c4c(=O)[nH]sc4n(C4CC4)c3c2OC)C1
InChIKey: SOJRULJEVFPUAA-WDEREUQCSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase Ser84Leu mutant assessed as inhibition of supercoiling of pBR322 DNA after 60 min by gel electrophoresis assay
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 432.52, ALogP 2.82, HBA 7, HBD 2, PSA 79.36, QED 0.65
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCc4ccc(CCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: LGYDZXNSSLRFJS-IOQQVAQYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP linker BIR2-BIR3 domain assessed as induction of caspase-3 activity using Ac-DEVD-AFC as substrate preincubated for 15 mins measured after 1 hr by luminescence analysis
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1121.45
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCc4ccc(CCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](Cc8c[nH]c9ccccc89)NC(C)=O)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: KCRWCGKTNLNFIB-VUHFQLKMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human XIAP linker BIR2-BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1407.74
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(Cc4ccc(Cn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: LTYNUDPVHSUIDC-NNNHTHRLSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to human cIAP1 BIR2-BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1037.28
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCc4ccc(CCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: PTJLGMSXZVHPLT-YOWKDGLNSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to human cIAP1 BIR2-BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1065.34
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCc4ccc(CCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: VMPRMTGUXGJSDU-NYNABKOLSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to human cIAP2 BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1093.39
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCc4ccc(CCCCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: XUJBBGGQDAEVAD-OUTAGPEDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human XIAP linker BIR2-BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1177.55
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCCCc4ccc(CCCCCCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: FWTZPMKUVKJWFQ-UCZYUNLQSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to human cIAP1 BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1233.66
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCCCCCCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: WPLLBQSMIJWPPJ-LGDBJAKBSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to human cIAP2 BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1101.46
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCc4cn(CCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)nn4)nn3)N2C1=O
InChIKey: CTHPQEVPVOQSRC-KKNCLYKJSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to human cIAP1 BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 1112.4
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCNC(=O)NCCCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: NXJPENWNOWIEAB-QHNAYFJPSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to human cIAP1 BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 1103.39
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCOCCCCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: NVBKPFYWVXAYJB-RJLOISGXSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to human cIAP1 BIR2-BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1089.4
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCOCCCCOCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: KJURVCWIPOWOLI-QHNAYFJPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human XIAP linker BIR2-BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1077.35
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCOCCOCCOCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: BJTRDZRWFOFYFN-QHNAYFJPSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to human cIAP1 BIR2-BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1093.34
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCc4ccc(CCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](Cc8c[nH]c9ccccc89)NC(C)=O)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
InChIKey: YZPQFHNIWBNBGH-AOOMQFHUSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to human cIAP1 BIR2-BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1264.59
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1
InChIKey: TVMJSGGZULFVCZ-XMMPIXPASA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Binding affinity to human neuropeptide Y receptor type 4 receptor expressed in CHO cells using Cy5-[K4]-hPP by flow cytometric analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 529.65, ALogP 2.05, HBA 4, HBD 7, PSA 175.22, QED 0.1
Compound (SMILES): Cc1cc(/C=C/c2cc3c4c(c2)CCCN4CCC3)cc(C)[n+]1CCNC(=O)CCCC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C([O-])C(F)(F)F
InChIKey: BXHZCNWQGSRNJG-AKZQISGYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]-UR-MK114 from Y1R in human SK-N-MC cells by flow cytometry
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 918.18, ALogP 6.3, HBA 6, HBD 6, PSA 182.13, QED 0.02
Compound (SMILES): Cn1c(CN2CCC(c3ccc(C(F)(F)F)cc3F)CC2)nc2ncccc21
InChIKey: KOJZZXZYGJZWMH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat corpus striatum by beta plate scintillation counting
Measurement: Ki = 1780 nM (pChEMBL 5.75)
Descriptors: MW 392.4, ALogP 4.51, HBA 4, HBD 0, PSA 33.95, QED 0.62
Compound (SMILES): Cn1c(CN2CCC(c3ccc(OC(F)(F)F)cc3F)CC2)nc2ncccc21
InChIKey: WVBOYSGJAJVORN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat corpus striatum by beta plate scintillation counting
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 408.4, ALogP 4.39, HBA 5, HBD 0, PSA 43.18, QED 0.6
Compound (SMILES): C[C@@H]1C[C@H](c2ccc(C(F)(F)F)cc2)CCN1Cc1nc2ncccc2n1C
InChIKey: BOZVHERQYJVRDG-GDBMZVCRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat corpus striatum by beta plate scintillation counting
Measurement: Ki = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 388.44, ALogP 4.76, HBA 4, HBD 0, PSA 33.95, QED 0.65
Compound (SMILES): Cn1c(CN2[C@@H]3CC[C@H]2CC(c2ccc(C(F)(F)F)cc2)C3)nc2ncccc21
InChIKey: IZHSVHBZIDFPRT-ZNXRZULTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat corpus striatum by beta plate scintillation counting
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 400.45, ALogP 4.9, HBA 4, HBD 0, PSA 33.95, QED 0.63
Compound (SMILES): Cn1c(CN2CC[C@@H](c3ccc(C(F)(F)F)cc3)C(C)(C)C2)nc2ncccc21
InChIKey: KHCXQMDIHQPUSZ-KRWDZBQOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat corpus striatum by beta plate scintillation counting
Measurement: Ki > 2800 nM (pChEMBL 5.552999973297119)
Descriptors: MW 402.46, ALogP 5, HBA 4, HBD 0, PSA 33.95, QED 0.62
Compound (SMILES): C[C@H]1CN(Cc2nc3ncccc3n2C)CC[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: IORJDNYKXIMYCK-WMLDXEAASA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGluR2 expressed in HEK293 cells co-expressing Galpha15 G protein assessed as increase in glutamate-induced intracellular calcium release by FLIPR assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 388.44, ALogP 4.61, HBA 4, HBD 0, PSA 33.95, QED 0.66
Compound (SMILES): C[C@@H]1CN(Cc2nc3ncccc3n2C)CC[C@@H]1c1ccc(C(F)(F)F)cc1
InChIKey: IORJDNYKXIMYCK-PBHICJAKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat corpus striatum by beta plate scintillation counting
Measurement: Ki > 2800 nM (pChEMBL 5.552999973297119)
Descriptors: MW 388.44, ALogP 4.61, HBA 4, HBD 0, PSA 33.95, QED 0.66
Compound (SMILES): C[C@H]1CN(Cc2nc3ncccc3n2C)CC[C@H]1c1ccc(Cl)cc1F
InChIKey: HUDWYYYFRVUKIA-DZGCQCFKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat corpus striatum by beta plate scintillation counting
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 372.88, ALogP 4.39, HBA 4, HBD 0, PSA 33.95, QED 0.68
Compound (SMILES): COc1cc(C(F)(F)F)ccc1[C@@H]1CCN(Cc2nc3ncccc3n2C)C[C@@H]1C
InChIKey: XTGROMAGIGWBCC-GOEBONIOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat corpus striatum by beta plate scintillation counting
Measurement: Ki > 5260 nM (pChEMBL 5.2789998054504395)
Descriptors: MW 418.46, ALogP 4.62, HBA 5, HBD 0, PSA 43.18, QED 0.62
Compound (SMILES): C[C@H]1CN(Cc2nc3ncccc3n2C)CC[C@H]1c1ccc(C(F)(F)F)cc1F
InChIKey: FVYBXACUKLZYDM-DZGCQCFKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat corpus striatum by beta plate scintillation counting
Measurement: Ki > 5260 nM (pChEMBL 5.2789998054504395)
Descriptors: MW 406.43, ALogP 4.75, HBA 4, HBD 0, PSA 33.95, QED 0.59
Compound (SMILES): C[C@H]1CN(Cc2nc3ncccc3n2C)CC[C@H]1c1ccc(OC(F)(F)F)cc1F
InChIKey: CQTZXNPIJZSXKK-DZGCQCFKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in rat corpus striatum by beta plate scintillation counting
Measurement: Ki > 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 422.43, ALogP 4.63, HBA 5, HBD 0, PSA 43.18, QED 0.58
Compound (SMILES): C[C@@H]1CN(Cc2nc3ncccc3n2C)CC[C@@H]1c1ccc(OC(F)(F)F)cc1F
InChIKey: CQTZXNPIJZSXKK-HIFRSBDPSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulator activity at human mGlu2 receptor expressed in rat Chem-1 cells assessed as cytosolic Ca2+ ion concentration measured after 30 mins by fluorometric analysis
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 422.43, ALogP 4.63, HBA 5, HBD 0, PSA 43.18, QED 0.58
Compound (SMILES): COc1c(N2CC[C@@H]([C@H](C)NCCF)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12
InChIKey: HGRMJFQMMABBOE-NWDGAFQWSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase Ser84Leu mutant assessed as inhibition of supercoiling of pBR322 DNA after 60 min by gel electrophoresis assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 464.54, ALogP 3.16, HBA 7, HBD 2, PSA 79.36, QED 0.56
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)O)ccc2Br)cc1
InChIKey: SKGKEBUDJVJJDK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO in cell-free system assessed as inhibition of LTB4 production after 10 mins by RP-HPLC assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.35, ALogP 4.51, HBA 4, HBD 3, PSA 112.57, QED 0.47
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(CCC(=O)O)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccc(Cl)cc2)c(Br)c1
InChIKey: LDEXSAJYKKIZII-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO in cell-free system assessed as inhibition of LTB4 production after 10 mins by RP-HPLC assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 641, ALogP 7.84, HBA 5, HBD 1, PSA 83.91, QED 0.33
Compound (SMILES): CCCC(Sc1nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2s1)C(=O)O
InChIKey: PEEFSAUDUBUYEP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO in cell-free system assessed as inhibition of LTB4 production after 10 mins by RP-HPLC assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 442.61, ALogP 6.19, HBA 5, HBD 2, PSA 79.29, QED 0.43
Compound (SMILES): COc1ccc(Sc2cccc(CN(C)c3cc(C(=O)O)nc4cc(Cl)cc(Cl)c34)c2)cc1
InChIKey: FUUIYLWURGZBJB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO in cell-free system assessed as inhibition of LTB4 production after 10 mins by RP-HPLC assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 499.42, ALogP 7.04, HBA 5, HBD 1, PSA 62.66, QED 0.29
Compound (SMILES): Cc1cc(Oc2ccc(Cl)cc2NC(=O)Nc2cccc(C(F)(F)F)c2)cc(S(=O)(=O)O)c1Cl
InChIKey: HOXXPVIMYCPSKY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO in cell-free system assessed as inhibition of LTB4 production after 10 mins by RP-HPLC assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 535.33, ALogP 7, HBA 4, HBD 3, PSA 104.73, QED 0.31
Compound (SMILES): CCCCCCCCN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: CLEASTWYNXZUOL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO in cell-free system assessed as inhibition of LTB4 production after 10 mins by RP-HPLC assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 403.54, ALogP 5.25, HBA 3, HBD 1, PSA 74.68, QED 0.52
Compound (SMILES): NC1CCC2(CCCCC2)CC1
InChIKey: BAERJJQGHJOXHR-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Inhibition of wild type influenza A virus A/Udorn/72 matrix protein 2 expressed in Xenopus laevis oocytes measured after 2 mins by two-electrode patch clamp assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 167.3, ALogP 2.84, HBA 1, HBD 1, PSA 26.02, QED 0.59
Compound (SMILES): CN1CC=C(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1
InChIKey: DFKJNGVBNCASDM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 2254 nM (pChEMBL 5.650000095367432)
Descriptors: MW 499.5, ALogP 3.44, HBA 8, HBD 2, PSA 111.19, QED 0.55
Compound (SMILES): CN1CCC(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)cn3C)CC4)c2)CC1
InChIKey: UPGSUYGNMGTTGT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.53, ALogP 4.13, HBA 7, HBD 2, PSA 98.3, QED 0.55
Compound (SMILES): CN(C)CCCN1CCC(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1
InChIKey: HNIOCCUDARXKTR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 3855 nM (pChEMBL 5.409999847412109)
Descriptors: MW 572.64, ALogP 3.85, HBA 9, HBD 2, PSA 114.43, QED 0.4
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(NC(=O)[C@@H]4CCCN4)ccc3OC(F)(F)F)ncc1CC2
InChIKey: YRUKXDLUMKDTLG-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 1453 nM (pChEMBL 5.840000152587891)
Descriptors: MW 516.48, ALogP 2.41, HBA 9, HBD 4, PSA 149.08, QED 0.39