lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN1CCC=C(c2ccc(Nc3nc(Nc4cc(F)ccc4C(N)=O)c4cc[nH]c4n3)c(OC)c2)C1
InChIKey: QTBXDXGNGINERX-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R phosphorylation expressed in HEK293 cells by DELFIA
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 515.59, ALogP 5.19, HBA 7, HBD 4, PSA 121.19, QED 0.24
Compound (SMILES): CCCN1CCC=C(c2ccc(Nc3nc(Nc4cc(F)ccc4C(N)=O)c4cc[nH]c4n3)c(OC(C)C)c2)C1
InChIKey: LLJQAOJWAQJFPC-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R phosphorylation expressed in HEK293 cells by DELFIA
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 543.65, ALogP 5.97, HBA 7, HBD 4, PSA 121.19, QED 0.19
Compound (SMILES): COC(=O)c1cccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIKey: ZFAVZYVAYDNLNT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 328.41, ALogP 3.56, HBA 3, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(O)cc3)S/C2=N\c2ccccc2)cc1
InChIKey: FHPLESDMRPVJTF-TUIQHYKLSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of GST-tagged human LMW PTP1B IF1 isoform
Measurement: IC50 = 47700 nM (pChEMBL 4.320000171661377)
Descriptors: MW 430.49, ALogP 4.89, HBA 5, HBD 2, PSA 90.2, QED 0.56
Compound (SMILES): COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1O
InChIKey: IZCLPTPCMSVZFO-WBYAUDGUSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of GST-tagged human LMW PTP1B IF1 isoform
Measurement: IC50 = 87100 nM (pChEMBL 4.059999942779541)
Descriptors: MW 460.51, ALogP 4.9, HBA 6, HBD 2, PSA 99.43, QED 0.51
Compound (SMILES): COc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccc(C(=O)O)cc3)C2=O)ccc1O
InChIKey: VCDVPZVCJBRQTM-WBYAUDGUSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of GST-tagged human LMW PTP1B IF1 isoform
Measurement: IC50 = 71200 nM (pChEMBL 4.150000095367432)
Descriptors: MW 460.51, ALogP 4.9, HBA 6, HBD 2, PSA 99.43, QED 0.51
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(O)c(C(=O)O)c3)S/C2=N\c2ccccc2)cc1
InChIKey: RDPNDMUXZIIIDF-VRQKRQCLSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of GST-tagged human LMW PTP1B IF1 isoform
Measurement: IC50 = 43100 nM (pChEMBL 4.369999885559082)
Descriptors: MW 474.49, ALogP 4.59, HBA 6, HBD 3, PSA 127.5, QED 0.45
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCOc1ccc(CN3CCCCC3)cc1)C2
InChIKey: ZDCKQLSERMUBOK-JIBXKPLWSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE from rat serum by Ellmans method
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 532.73, ALogP 5.46, HBA 6, HBD 1, PSA 54.4, QED 0.32
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCCOc1ccc(CN3CCCCC3)cc1)C2
InChIKey: YFVQNYPJIZQYSQ-VBQVRTRESA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE from rat serum by Ellmans method
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 546.75, ALogP 5.85, HBA 6, HBD 1, PSA 54.4, QED 0.28
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCCCCOc1ccc(CN3CCCCC3)cc1)C2
InChIKey: SCMBUYRUMCHTRX-DGKNVMSKSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE from rat serum by Ellmans method
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 574.81, ALogP 6.63, HBA 6, HBD 1, PSA 54.4, QED 0.21
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCCCCCOc1ccc(CN3CCCCC3)cc1)C2
InChIKey: WJSNUVNOLBWTPN-ZPEQAWDESA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE from rat serum by Ellmans method
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 588.83, ALogP 7.02, HBA 6, HBD 1, PSA 54.4, QED 0.19
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCCCCCCOc1ccc(CN3CCCCC3)cc1)C2
InChIKey: ISTCHKBYCGKMOM-INIOENKZSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE from rat serum by Ellmans method
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 602.86, ALogP 7.41, HBA 6, HBD 1, PSA 54.4, QED 0.17
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCCCCCCCCOc1ccc(CN3CCCCC3)cc1)C2
InChIKey: VEXKGRHPHLYFKT-XKYKLPQVSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE from rat serum by Ellmans method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 630.91, ALogP 8.19, HBA 6, HBD 1, PSA 54.4, QED 0.14
Compound (SMILES): CCN(CC)Cc1ccc(OCCCCN2CC[C@@]34C=C[C@H](O)C[C@@H]3Oc3c(OC)ccc(c34)C2)cc1
InChIKey: GOISZTQNZMENLA-HOMRVSDPSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE from rat serum by Ellmans method
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 506.69, ALogP 4.92, HBA 6, HBD 1, PSA 54.4, QED 0.34
Compound (SMILES): CCN(CC)Cc1ccc(OCCCCCCN2CC[C@@]34C=C[C@H](O)C[C@@H]3Oc3c(OC)ccc(c34)C2)cc1
InChIKey: PIIFMZVWKZCBRC-JIBXKPLWSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE from rat serum by Ellmans method
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 534.74, ALogP 5.7, HBA 6, HBD 1, PSA 54.4, QED 0.26
Compound (SMILES): COc1ccc(-c2c[nH]c3c2-n2cccc2/C3=N/O)cc1OCc1ccccc1
InChIKey: OSLXXSSAXUAMTK-DAFNUICNSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 385.42, ALogP 4.6, HBA 5, HBD 2, PSA 71.77, QED 0.34
Compound (SMILES): COc1ccc(-c2c[nH]c3c2-n2cccc2/C3=N/O)cc1O
InChIKey: DSYROYJRNWANCK-JXAWBTAJSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 295.3, ALogP 2.73, HBA 5, HBD 3, PSA 82.77, QED 0.39
Compound (SMILES): O=C1C=C(NCCO)C(=O)c2ccccc21
InChIKey: HDOTXWTUYIFUQH-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28563
Assay: Inhibition of histidine-tagged mouse MKP1 catalytic domain expressed in human Hela cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 217.22, ALogP 0.53, HBA 4, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): CC1=C(NCCO)C(=O)c2ccccc2C1=O
InChIKey: IKXJMZTUOAVWRA-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28563
Assay: Inhibition of histidine-tagged mouse MKP1 catalytic domain expressed in human Hela cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 231.25, ALogP 0.92, HBA 4, HBD 2, PSA 66.4, QED 0.81
Compound (SMILES): CCCN1CCCC(c2ccc(Nc3nc(Nc4cc(F)ccc4C(N)=O)c4cc[nH]c4n3)c(OC)c2)C1
InChIKey: LZOWLPPKVLNYEG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R phosphorylation expressed in HEK293 cells by DELFIA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 517.61, ALogP 5.28, HBA 7, HBD 4, PSA 121.19, QED 0.24
Compound (SMILES): CCCN1CCC(c2ccc(Nc3nc(Nc4cc(F)ccc4C(N)=O)c4cc[nH]c4n3)c(OC)c2)CC1
InChIKey: UKKOZAHWQFYYRW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R phosphorylation expressed in HEK293 cells by DELFIA
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 517.61, ALogP 5.28, HBA 7, HBD 4, PSA 121.19, QED 0.24
Compound (SMILES): CCCN1CCN(c2ccc(Nc3nc(Nc4cc(F)ccc4C(N)=O)c4cc[nH]c4n3)c(OC)c2)CC1
InChIKey: WDQRIUWJCINPFK-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R phosphorylation expressed in HEK293 cells by DELFIA
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 518.6, ALogP 4.22, HBA 8, HBD 4, PSA 124.43, QED 0.26
Compound (SMILES): O=C1c2ccccc2CCN1CCCN1CCN(c2ccccn2)CC1
InChIKey: ICNBRZLPNIRJTH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor
Measurement: Ki = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 350.47, ALogP 2.29, HBA 4, HBD 0, PSA 39.68, QED 0.83
Compound (SMILES): O=C1/C(=C/c2ccc(F)cc2)CC/C1=C\c1ccc(F)cc1
InChIKey: CKZMWJORQGFJMR-JOBJLJCHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using [3H]-cortisone as substrate assessed as formation of cortisol after 60 to 90 mins by radiometric analysis
Measurement: IC50 = 17393 nM (pChEMBL 4.760000228881836)
Descriptors: MW 296.32, ALogP 4.79, HBA 1, HBD 0, PSA 17.07, QED 0.73
Compound (SMILES): O=C1/C(=C/c2ccccc2Br)CC/C1=C\c1ccccc1Br
InChIKey: VRZWMEJYNBXWDD-JOBJLJCHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of 11beta-HSD1 in rat testis microsomes using [3H]-11-DHC as substrate assessed as formation of CORT after 60 to 90 mins by radiometric analysis
Measurement: IC50 = 2882 nM (pChEMBL 5.539999961853027)
Descriptors: MW 418.13, ALogP 6.04, HBA 1, HBD 0, PSA 17.07, QED 0.54
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCOc1ccc(CN3CCOCC3)cc1)C2
InChIKey: IVYWWOIAJZYOGG-HOMRVSDPSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE from rat serum by Ellmans method
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 520.67, ALogP 3.91, HBA 7, HBD 1, PSA 63.63, QED 0.4
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCCOc1ccc(CN3CCOCC3)cc1)C2
InChIKey: HUMBRQNYRZFXHY-JIBXKPLWSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE from rat serum by Ellmans method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 548.72, ALogP 4.69, HBA 7, HBD 1, PSA 63.63, QED 0.32
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCOc1cccc(C(C)N3CCOCC3)c1)C2
InChIKey: RILODUKPHSUGEW-XUDUDKMLSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE from rat serum by Ellmans method
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 534.7, ALogP 4.47, HBA 7, HBD 1, PSA 63.63, QED 0.38
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCCOc1cccc(C(C)N3CCOCC3)c1)C2
InChIKey: KDWOPADIGXTVPB-MQTIBFBASA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE from rat serum by Ellmans method
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 562.75, ALogP 5.25, HBA 7, HBD 1, PSA 63.63, QED 0.3
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCOc1ccc(C(=O)N3CCCC3)cc1)C2
InChIKey: APUBMOASBJGFEG-OIZHIJAMSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE from rat serum by Ellmans method
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 518.65, ALogP 4.32, HBA 6, HBD 1, PSA 71.47, QED 0.41
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCCOc1ccc(C(=O)N3CCCC3)cc1)C2
InChIKey: UAAORIFEGXMVTB-RCGYSOAGSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE from rat serum by Ellmans method
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 546.71, ALogP 5.1, HBA 6, HBD 1, PSA 71.47, QED 0.33
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1nc(Nc2cc(F)ccc2C(N)=O)c2cc[nH]c2n1
InChIKey: ZUAFVNZJLXRJRZ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R phosphorylation expressed in HEK293 cells by DELFIA
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 477.5, ALogP 3.53, HBA 8, HBD 4, PSA 130.42, QED 0.32
Compound (SMILES): COC(=O)Cc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: DISALTIQNVOUAR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 342.44, ALogP 3.49, HBA 3, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): COC(=O)CCc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: RSQBGVYOAAHTMO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 356.47, ALogP 3.88, HBA 3, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): O=C1c2ccccc2CCN1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: LHDDOZPHQWBNGP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor
Measurement: Ki = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 417.48, ALogP 3.92, HBA 3, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): O=C1c2ccccc2CCN1CCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: USBLCVIHRKORFG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor
Measurement: Ki = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 418.37, ALogP 4.2, HBA 3, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CCCN2CCCc3ccccc3C2=O)CC1
InChIKey: BKLNFYXUBNZNOT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 393.53, ALogP 3.3, HBA 4, HBD 0, PSA 36.02, QED 0.75
Compound (SMILES): COc1ccc(N2CCN(CCCN3CCCc4ccccc4C3=O)CC2)cc1
InChIKey: PIGKDOALHKDJJK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 393.53, ALogP 3.3, HBA 4, HBD 0, PSA 36.02, QED 0.75
Compound (SMILES): COc1ccccc1/C=C/C(=O)/C=C/c1ccccc1OC
InChIKey: RCZMPCUUTSDNAJ-PHEQNACWSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human HepG2 cells after 5 hrs by ARE-driven luciferase reporter gene assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 294.35, ALogP 4, HBA 3, HBD 0, PSA 35.53, QED 0.76
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCOC1CCN(Cc3ccccc3)CC1)C2
InChIKey: KKXVHHRAFBLUGV-OBWKWBNQSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE from rat serum by Ellmans method
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 518.7, ALogP 4.68, HBA 6, HBD 1, PSA 54.4, QED 0.38
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCCCOC1CCN(Cc3ccccc3)CC1)C2
InChIKey: KYZJTZUUIKLVTK-VBQVRTRESA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE from rat serum by Ellmans method
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 546.75, ALogP 5.46, HBA 6, HBD 1, PSA 54.4, QED 0.3
Compound (SMILES): O=C(N[C@H]1CC(=O)N(CCN2CCN(c3cccc(Cl)c3)CC2)C1=O)C1CCCCC1
InChIKey: ZQBODECACMFOKS-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: Ki = 1411 nM (pChEMBL 5.849999904632568)
Descriptors: MW 446.98, ALogP 2.29, HBA 5, HBD 1, PSA 72.96, QED 0.68
Compound (SMILES): O=C(N[C@H]1CC(=O)N(CCN2CCN(c3cccc(Cl)c3)CC2)C1=O)c1ccccc1
InChIKey: AQUXMLXSEGAQLH-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: Ki = 1742 nM (pChEMBL 5.760000228881836)
Descriptors: MW 440.93, ALogP 2.02, HBA 5, HBD 1, PSA 72.96, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC(NC(C)=O)C2=O)CC1
InChIKey: FQOYQKRUODGFJV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: Ki = 5678 nM (pChEMBL 5.25)
Descriptors: MW 374.44, ALogP 0.08, HBA 6, HBD 1, PSA 82.19, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)C[C@H](NC(=O)C3CCCCC3)C2=O)CC1
InChIKey: FLGMVEBUAIPRHI-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cortical membrane
Measurement: Ki = 7343 nM (pChEMBL 5.130000114440918)
Descriptors: MW 442.56, ALogP 1.64, HBA 6, HBD 1, PSA 82.19, QED 0.65
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)c(OC)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: KXYLUJKFWHBNMG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R phosphorylation expressed in HEK293 cells by DELFIA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 548.62, ALogP 4.23, HBA 9, HBD 4, PSA 133.66, QED 0.24
Compound (SMILES): O=C1c2ccccc2CCCN1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: QLHZFCCQMNROCJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor
Measurement: Ki = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 431.5, ALogP 4.31, HBA 3, HBD 0, PSA 26.79, QED 0.71
Compound (SMILES): O=C1c2ccccc2CCCN1CCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: LVXZELAZCGYHRC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor
Measurement: Ki = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 432.4, ALogP 4.59, HBA 3, HBD 0, PSA 26.79, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCc3ccccc3C2=O)CC1
InChIKey: UIFXLMHCLOJOQC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor
Measurement: Ki = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 393.53, ALogP 3.3, HBA 4, HBD 0, PSA 36.02, QED 0.68
Compound (SMILES): O=C1/C(=C/c2ccc(F)cc2)CCC/C1=C\c1ccc(F)cc1
InChIKey: STPNBQOTKFPYEG-UNZYHPAISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using [3H]-cortisone as substrate assessed as formation of cortisol after 60 to 90 mins by radiometric analysis
Measurement: IC50 = 2973 nM (pChEMBL 5.53000020980835)
Descriptors: MW 310.34, ALogP 5.18, HBA 1, HBD 0, PSA 17.07, QED 0.7
Compound (SMILES): O=C1NC(=O)c2ccc(I)cc2/C1=C/NCc1ccc(-c2ccoc2)c(O)c1
InChIKey: CUISPPCDYZFGCY-ZDLGFXPLSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 486.26, ALogP 3.66, HBA 5, HBD 3, PSA 91.57, QED 0.3
Compound (SMILES): O=C(Cc1ccccn1)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: RLDFIJKVRGNHNN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 414.31, ALogP 2.46, HBA 4, HBD 0, PSA 70.58, QED 0.77
Compound (SMILES): N#Cc1ccc(CC(=O)N2CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1
InChIKey: JKPZBEPEWQIJPK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 438.34, ALogP 2.94, HBA 4, HBD 0, PSA 81.48, QED 0.74
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: KELCEMAQBNDKHJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 481.32, ALogP 4.09, HBA 3, HBD 0, PSA 57.69, QED 0.66
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: VJCOAHGJGIGIFQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 481.32, ALogP 4.09, HBA 3, HBD 0, PSA 57.69, QED 0.66
Compound (SMILES): O=C(Cc1ccccc1C(F)(F)F)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: ZJDHNKQXFQFOCP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 481.32, ALogP 4.09, HBA 3, HBD 0, PSA 57.69, QED 0.66
Compound (SMILES): Cc1cccc(CNC(=O)/C=C2/c3ccccc3N(C(=O)c3ccc(-n4ccc(C)n4)cc3Cl)CCC2(F)F)n1
InChIKey: VTWDKRCVVJVOLW-UQQQWYQISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1a receptor expressed in CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 562.02, ALogP 5.92, HBA 5, HBD 1, PSA 80.12, QED 0.31
Compound (SMILES): COc1cccc(CNC(=O)/C=C2/c3ccccc3N(C(=O)c3ccc(-n4ccc(C)n4)cc3Cl)CCC2(F)F)n1
InChIKey: VFGUUFALPPOHKD-ULJHMMPZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1a receptor expressed in CHO cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 578.02, ALogP 5.62, HBA 6, HBD 1, PSA 89.35, QED 0.3
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4cccc(N)n4)c4ccccc43)c(Cl)c2)n1
InChIKey: HLUSMHIRGMOTIA-KQWNVCNZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1a receptor expressed in CHO cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 563.01, ALogP 5.2, HBA 6, HBD 2, PSA 106.14, QED 0.33
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4cccc(N(C)C)n4)c4ccccc43)c(Cl)c2)n1
InChIKey: OHQLZPXJQBKSLE-BWAHOGKJSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1a receptor expressed in CHO cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 591.06, ALogP 5.68, HBA 6, HBD 1, PSA 83.36, QED 0.29
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4cccc(C#N)n4)c4ccccc43)c(Cl)c2)n1
InChIKey: IKROSHQRMVKMPT-XYGWBWBKSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1a receptor expressed in CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 573, ALogP 5.49, HBA 6, HBD 1, PSA 103.91, QED 0.32
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4cnccn4)c4ccccc43)c(Cl)c2)n1
InChIKey: WFRIXBWHSNWUBY-HAHDFKILSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1a receptor expressed in CHO cells
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 548.98, ALogP 5.01, HBA 6, HBD 1, PSA 93.01, QED 0.35
Compound (SMILES): Cc1cc(N)nc(CC(C)F)c1
InChIKey: MBHRCNFCHFHUKZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS using 1 mM NADH and 2 uM L-arginine after 30 mins
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 168.22, ALogP 1.87, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): Cc1cc(N)nc(CCCF)c1
InChIKey: UWBOFUBWKXYIJF-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS using 1 mM NADH and 2 uM L-arginine after 30 mins
Measurement: IC50 = 1428 nM (pChEMBL 5.840000152587891)
Descriptors: MW 168.21, ALogP 1.87, HBA 2, HBD 1, PSA 38.91, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CC[C@H]3OCO[C@@H]23)cc1
InChIKey: NVHAQXGETXIOLO-SHZNSVIDSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 562.69, ALogP 2.94, HBA 8, HBD 2, PSA 123.63, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N(C[C@@H]2CCC(=O)N2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CC[C@H]3OCC[C@@H]23)cc1
InChIKey: ULOQXVQUXUKEJL-RISWUJQPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 601.72, ALogP 2.23, HBA 8, HBD 3, PSA 143.5, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QLXGCRQIMMFYJL-RJVRHGFWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 763.89, ALogP -1.09, HBA 10, HBD 10, PSA 309.44, QED 0.06
Compound (SMILES): Cc1cc(C)n(COC(=O)N[C@@H](CS(C)(=O)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C)n1
InChIKey: OFAZWNGNAATRSH-GWCXRDAXSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of memapsin 1
Measurement: Ki = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 658.86, ALogP 1.43, HBA 10, HBD 5, PSA 197.82, QED 0.15
Compound (SMILES): Cc1nc(COC(=O)N[C@@H](CS(C)(=O)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C)c(C)o1
InChIKey: UDROXIDKAFGJQP-ACAMQMCKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of memapsin 1
Measurement: Ki = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 659.85, ALogP 1.76, HBA 10, HBD 5, PSA 206.03, QED 0.15
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(C(C)(C)O)n2)C1=O)C(C)(C)C)C(C)(C)C
InChIKey: NMNZCBCNNBOZGJ-MTXKAQRHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 assessed as midazolam 1'- hydroxylation
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 864.1, ALogP 6, HBA 9, HBD 5, PSA 186.32, QED 0.08
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2ccccc2)C1=O)C(C)(C)C)C(C)(C)C
InChIKey: KMAMPFGXPHTYPQ-KMHPXQNHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 assessed as midazolam 1'- hydroxylation
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 805.03, ALogP 6.38, HBA 7, HBD 4, PSA 153.2, QED 0.1
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC3)cc21
InChIKey: HPLZVLGCPPHPFD-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 356.4, ALogP 1.81, HBA 4, HBD 0, PSA 74.76, QED 0.78
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC3)cc21
InChIKey: ZPKCBEFUDFBHGK-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 404.45, ALogP 2.43, HBA 5, HBD 0, PSA 105.27, QED 0.57
Compound (SMILES): COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CCC4)ccc32)cc1
InChIKey: FBRPJIVSTMGXJF-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 434.48, ALogP 2.44, HBA 6, HBD 0, PSA 114.5, QED 0.53
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCC3)cc21
InChIKey: RAEYMJUJEXDUSW-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 473.34, ALogP 3.74, HBA 5, HBD 0, PSA 105.27, QED 0.5
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCCC3)cc21
InChIKey: COMPSSLDEBYAIL-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 418.48, ALogP 2.82, HBA 5, HBD 0, PSA 105.27, QED 0.56
Compound (SMILES): COc1cc(C(=O)N[C@H](CCC(=O)O)C(=O)NCc2cccc(I)c2)cc(OC)c1OC
InChIKey: BXJNUUXUWSKOHW-MRXNPFEDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by spectrophotometry
Measurement: IC50 = 76800 nM (pChEMBL 4.119999885559082)
Descriptors: MW 556.35, ALogP 2.6, HBA 6, HBD 3, PSA 123.19, QED 0.36
Compound (SMILES): COc1cc(C(=O)N[C@H](CCC(=O)O)C(=O)NCc2ccc(Cl)cc2F)cc(OC)c1OC
InChIKey: CHEGCBAIFIIJMZ-MRXNPFEDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by spectrophotometry
Measurement: IC50 = 52800 nM (pChEMBL 4.28000020980835)
Descriptors: MW 482.89, ALogP 2.78, HBA 6, HBD 3, PSA 123.19, QED 0.45
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@@H](CCC(=O)O)C(=O)Nc2ccc(C)cc2)cc1OC
InChIKey: LIAOTEQQTPWSMG-NUCSPZLJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 426.47, ALogP 3.01, HBA 5, HBD 3, PSA 113.96, QED 0.5
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@@H](CCC(=O)O)C(=O)Nc2ccc(F)cc2)cc1OC
InChIKey: IGGAUACBPJXFHC-ITHMCKDVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 430.43, ALogP 2.84, HBA 5, HBD 3, PSA 113.96, QED 0.5
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@@H](CCC(=O)O)C(=O)Nc2ccc(Cl)cc2)cc1OC
InChIKey: RKBGHASJAPIGMP-ITHMCKDVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 59900 nM (pChEMBL 4.21999979019165)
Descriptors: MW 446.89, ALogP 3.36, HBA 5, HBD 3, PSA 113.96, QED 0.48
Compound (SMILES): Cc1ccc(CC(=O)[C@@H](N)Cc2c[nH]cn2)cc1.Cl.Cl
InChIKey: TUHSQIKFHKTCBE-GXKRWWSZSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Brucella suis biovar 1 (strain 1330)
UniProt: Q8G2R2
Assay: Inhibition of Brucella suis histidinol dehydrogenase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 243.31, ALogP 1.4, HBA 3, HBD 2, PSA 71.77, QED 0.83
Compound (SMILES): COc1ccc(CC(=O)[C@@H](N)Cc2c[nH]cn2)cc1.Cl.Cl
InChIKey: DKJJRCUVPIGTNL-GXKRWWSZSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Brucella suis biovar 1 (strain 1330)
UniProt: Q8G2R2
Assay: Inhibition of Brucella suis histidinol dehydrogenase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 259.31, ALogP 1.1, HBA 4, HBD 2, PSA 81, QED 0.81
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccc(Oc2ccccc2)cc1
InChIKey: LBIGDVCCZYBZBL-NTEVMMBTSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Brucella suis biovar 1 (strain 1330)
UniProt: Q8G2R2
Assay: Inhibition of Brucella suis histidinol dehydrogenase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 321.38, ALogP 2.88, HBA 4, HBD 2, PSA 81, QED 0.7
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccc(F)cc1F
InChIKey: KNTXLSPWDGBAHG-LTCKWSDVSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Brucella suis biovar 1 (strain 1330)
UniProt: Q8G2R2
Assay: Inhibition of Brucella suis histidinol dehydrogenase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 265.26, ALogP 1.37, HBA 3, HBD 2, PSA 71.77, QED 0.86
Compound (SMILES): OC[C@H]1CN(Cc2ccccc2)CCCN1Cc1ccccc1
InChIKey: WWYPEUUJEKQBLS-HXUWFJFHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of radioligand from mu opioid receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.44, ALogP 2.76, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): COC(CN1CCCN(Cc2ccccc2)[C@@H](CO)C1)OC
InChIKey: DPWJZQJZQFPBJA-MRXNPFEDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of radioligand from mu opioid receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.42, ALogP 1.17, HBA 5, HBD 1, PSA 45.17, QED 0.77
Compound (SMILES): O=C(C1CC1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: NDGJQVSJFLPIKZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 328.82, ALogP 1.58, HBA 3, HBD 0, PSA 57.69, QED 0.85
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4cccnn4)c4ccccc43)c(Cl)c2)n1
InChIKey: GPBATYISDDVOGP-KQWNVCNZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1a receptor expressed in CHO cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 548.98, ALogP 5.01, HBA 6, HBD 1, PSA 93.01, QED 0.35
Compound (SMILES): COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CCCC4)ccc32)cc1
InChIKey: NTYVQLJOENRPJL-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 448.5, ALogP 2.83, HBA 6, HBD 0, PSA 114.5, QED 0.51
Compound (SMILES): COc1cc(C(=O)N[C@H](CCC(=O)O)C(=O)NCc2ccc(Br)cc2F)cc(OC)c1OC
InChIKey: ZSUBNFVJGMRAEZ-MRXNPFEDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by spectrophotometry
Measurement: IC50 = 76100 nM (pChEMBL 4.119999885559082)
Descriptors: MW 527.34, ALogP 2.89, HBA 6, HBD 3, PSA 123.19, QED 0.41
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]21CCCC(=O)O1
InChIKey: JKDAAJLXLBIPGC-DGYCAGFBSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of 17beta-HSD2 (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 340.46, ALogP 4.71, HBA 3, HBD 1, PSA 46.53, QED 0.7
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@@H](CCC(=O)O)C(=O)Nc2ccc(Br)cc2)cc1OC
InChIKey: OCOIMWKYFQPVIV-ITHMCKDVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 71200 nM (pChEMBL 4.150000095367432)
Descriptors: MW 491.34, ALogP 3.47, HBA 5, HBD 3, PSA 113.96, QED 0.44
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1c(F)c(F)c(F)c(F)c1F
InChIKey: OWAZPECJBDIMFM-KLXURFKVSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Brucella suis biovar 1 (strain 1330)
UniProt: Q8G2R2
Assay: Inhibition of Brucella suis histidinol dehydrogenase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 319.23, ALogP 1.79, HBA 3, HBD 2, PSA 71.77, QED 0.5
Compound (SMILES): Oc1ccc(CNCc2ccccc2)c2cccnc12
InChIKey: CKFSZNNHRZDPJV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 264.33, ALogP 3.23, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): Cc1c(C(=O)NN2CCOCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(I)cc1
InChIKey: AJFFBPZYXRNAIC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 form human recombinant CB1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 557.22, ALogP 4.74, HBA 5, HBD 1, PSA 59.39, QED 0.47
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]21CCC(=O)O1
InChIKey: WJTQAIIEUXLAEB-FJWRRNOESA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibitory constant against human placenta 17-beta-hydroxysteroid dehydrogenase type 2 (17-beta-HSD type 2)
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 326.44, ALogP 4.32, HBA 3, HBD 1, PSA 46.53, QED 0.72
Compound (SMILES): CC(C)C(=O)/N=C(\N)NCCCc1c[nH]cn1
InChIKey: GCEYKTZXUXSFFO-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human H2 receptor expressed in insect Sf9 cells co-expressing GsalphaS fusion protein assessed as gamma[32P]GTP binding by liquid scintillation counting
Measurement: EC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 237.31, ALogP 0.43, HBA 2, HBD 3, PSA 96.16, QED 0.39
Compound (SMILES): Cc1cccc(COCC[N+]23CCC(C(O)(c4ccccc4)c4ccccc4)(CC2)CC3)c1.[Br-]
InChIKey: XLMWLFZADLUISU-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by single concentration kinetic based-FLIPR assay
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 442.62, ALogP 5.45, HBA 2, HBD 1, PSA 29.46, QED 0.37
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC3CCCC3)ncnc21
InChIKey: ZKIZBXWHVOAQQX-SDBHATRESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 837 nM (pChEMBL 6.079999923706055)
Descriptors: MW 353.81, ALogP 1.04, HBA 8, HBD 3, PSA 105.32, QED 0.71
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIKey: GWUOJELSUSGGDU-IDTAVKCVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 388.26, ALogP 1.69, HBA 8, HBD 3, PSA 105.32, QED 0.54
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC3CC4CCC3C4)ncnc21
InChIKey: PVJGDYDNVNCGBT-STHLEMNDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 379.85, ALogP 1.28, HBA 8, HBD 3, PSA 105.32, QED 0.69
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC3CC4CCC3C4)nc(Cl)nc21
InChIKey: JCAVHDDDZIXFHB-NNBIHLJJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 414.29, ALogP 1.94, HBA 8, HBD 3, PSA 105.32, QED 0.52
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC3CCCC3)ncnc21
InChIKey: NLIFRXPNXHCYSY-QTDMDRALSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 367.84, ALogP 1.43, HBA 8, HBD 3, PSA 105.32, QED 0.7
Compound (SMILES): O=C(C1CC1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
InChIKey: NKGQEURLMKSCFY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 363.27, ALogP 2.24, HBA 3, HBD 0, PSA 57.69, QED 0.83
Compound (SMILES): O=C(C1CC1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1
InChIKey: ZEZGDINSGFVJCH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 363.27, ALogP 2.24, HBA 3, HBD 0, PSA 57.69, QED 0.83
Compound (SMILES): O=C(C1CC1)N1CCN(S(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)CC1
InChIKey: ZKOJGGOBCWAUBA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 397.71, ALogP 2.89, HBA 3, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): O=C(C1CC1)N1CCN(S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)CC1
InChIKey: MCULMARMAXIZPR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 397.71, ALogP 2.89, HBA 3, HBD 0, PSA 57.69, QED 0.74
Compound (SMILES): O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIKey: CRXJBISLCDTJDM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 404.45, ALogP 3.12, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccncn4)c4ccccc43)c(Cl)c2)n1
InChIKey: LQIGPRDZPAZFNW-HAHDFKILSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1a receptor expressed in CHO cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 548.98, ALogP 5.01, HBA 6, HBD 1, PSA 93.01, QED 0.35
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4nccs4)c4ccccc43)c(Cl)c2)n1
InChIKey: KVUXXTSFKCYQJS-QNGOZBTKSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1a receptor expressed in CHO cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 554.02, ALogP 5.68, HBA 6, HBD 1, PSA 80.12, QED 0.32
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4nc5ccccc5s4)c4ccccc43)c(Cl)c2)n1
InChIKey: HHLFFPPEKMTIFW-QJOMJCCJSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1a receptor expressed in CHO cells
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 604.08, ALogP 6.83, HBA 6, HBD 1, PSA 80.12, QED 0.22
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4nc5ccccc5[nH]4)c4ccccc43)c(Cl)c2)n1
InChIKey: MPMWRYXLLWSRCO-QJOMJCCJSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1a receptor expressed in CHO cells
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 587.03, ALogP 6.1, HBA 5, HBD 2, PSA 95.91, QED 0.24
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccco4)c4ccccc43)c(Cl)c2)n1
InChIKey: SJKFIBOLSXOKSH-KQWNVCNZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1a receptor expressed in CHO cells
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 536.97, ALogP 5.81, HBA 5, HBD 1, PSA 80.37, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: MBDHTDOTFOZBKB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 463.8, ALogP 5.36, HBA 4, HBD 4, PSA 111.9, QED 0.33
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCCC3)cc21
InChIKey: YMJGKYJHZYOMPL-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 487.37, ALogP 4.13, HBA 5, HBD 0, PSA 105.27, QED 0.48
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O
InChIKey: VGGGPCQERPFHOB-MCIONIFRSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 308.38, ALogP 0.53, HBA 4, HBD 4, PSA 112.65, QED 0.56
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C(C)C)[C@H](C)O
InChIKey: QTNRFRVPGRRMLR-XHJIKMKMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 (Signal transduction and activator of transcription 3) dimerization measured by EMSAs (Electrophoretic mobility shift assay)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 840.87, ALogP -2.03, HBA 11, HBD 10, PSA 338.98, QED 0.06