lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)s1
InChIKey: WKAAZXFCGYJAJL-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 558.1, ALogP 8.57, HBA 6, HBD 1, PSA 77.24, QED 0.22
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(Cl)n2)cc1
InChIKey: AHBMLIVZIANQGH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 364.81, ALogP 1.52, HBA 6, HBD 2, PSA 125.94, QED 0.79
Compound (SMILES): CCOc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)ccc1C#N
InChIKey: GCJDFBAXDJMMIC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 359.41, ALogP 1.69, HBA 6, HBD 1, PSA 109.15, QED 0.84
Compound (SMILES): O=C1C(c2c(O)[nH]c3c(Cl)cccc23)=Nc2ccccc21
InChIKey: NWTPNTSXENAZQO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant aurora A kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.71, ALogP 3.84, HBA 3, HBD 2, PSA 65.45, QED 0.72
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)c2ccc(OCc3ccccc3)cc2C1=O
InChIKey: YMMDDMVGFSDVEV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPAR gamma transfected in NIH3T3 cells by luciferase activity assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 384.43, ALogP 4.83, HBA 4, HBD 0, PSA 52.6, QED 0.45
Compound (SMILES): CCCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C
InChIKey: UIFFUZWRFRDZJC-SBOOETFBSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHOD
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.63, ALogP 3.48, HBA 9, HBD 3, PSA 157.33, QED 0.12
Compound (SMILES): NC(=O)c1ccc(F)c2c1C[C@H](N(CCCc1c[nH]c3ccc(F)cc13)CC1CC1)CO2
InChIKey: MFXLHBQIIUCFFZ-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 439.51, ALogP 4.19, HBA 3, HBD 2, PSA 71.35, QED 0.55
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: PTXOOZZUDQZJHO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells by inhibition of 8-OH-DPAT-induced decrease in forskolin-stimulated cAMP production
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 439.51, ALogP 4.34, HBA 3, HBD 2, PSA 71.35, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c1
InChIKey: SOOUSPCMYBGZNP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 594.11, ALogP 8.76, HBA 5, HBD 2, PSA 93.45, QED 0.19
Compound (SMILES): O=C(O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c1
InChIKey: PSSGURHHKDYGHJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 581.07, ALogP 8.5, HBA 5, HBD 2, PSA 101.65, QED 0.19
Compound (SMILES): N#Cc1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c1
InChIKey: BIVLRDSXNRHMAT-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 562.07, ALogP 8.68, HBA 5, HBD 1, PSA 88.14, QED 0.21
Compound (SMILES): NC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c1
InChIKey: ORBOWDVLFIJQRM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 580.08, ALogP 7.91, HBA 5, HBD 2, PSA 107.44, QED 0.19
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c1
InChIKey: CDLAJHCAPWVRPT-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 594.11, ALogP 8.17, HBA 5, HBD 2, PSA 93.45, QED 0.19
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)Nc2cc(O)c(NC[C@H](O)CO)c(c2O)C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O.Cl
InChIKey: FUIBKQFMQOIMEG-VLRIQGJISA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Inhibition of BODIPY-AG binding to dog Grp94
Measurement: EC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 621.73, ALogP 2.32, HBA 11, HBD 8, PSA 213.06, QED 0.13
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NC[C@H](O)CO)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: BDPJPPWISVHITL-KHDSOVHCSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Inhibition of BODIPY-AG binding to dog Grp94
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 619.71, ALogP 0.7, HBA 11, HBD 6, PSA 206.74, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: FESCLBTUZYCTNE-GCLOHGRDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 1361.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: GZPCXORPSHPIAM-LQBKVEROSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1422.74
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c1
InChIKey: ZOIDECNZYFXWHF-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 608.14, ALogP 8.51, HBA 5, HBD 1, PSA 84.66, QED 0.19
Compound (SMILES): Oc1[nH]c2c(Br)cccc2c1C1=Nc2ccccc2/C1=N\OCCN1CCNCC1
InChIKey: GKPYOIONIPTTMQ-NHFJDJAPSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Survival of mouse AhR +/+ 5L cells after 48 hrs by MTS reduction assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 468.36, ALogP 3.4, HBA 6, HBD 3, PSA 85.24, QED 0.4
Compound (SMILES): Cc1ncc(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c(-c2ccc(Cl)cc2)n1
InChIKey: HWABCDVJANLNTO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 553.06, ALogP 7.9, HBA 6, HBD 1, PSA 90.13, QED 0.22
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C/CC[C@H]2CNCC[C@H]2C(=O)N[C@@H](C)C(=O)N1
InChIKey: WYRQQFDMLRUZJT-XRJNRJDLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.72, ALogP 1.59, HBA 6, HBD 5, PSA 119.56, QED 0.27
Compound (SMILES): CCOc1nc(C(=O)NCc2cc(OC)ccc2OC)ccc1C#N
InChIKey: VEGKZYFYGCWXMN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 341.37, ALogP 2.3, HBA 6, HBD 1, PSA 93.47, QED 0.83
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(C(=O)N4CCOCC4)ccc3-c3ccc(Cl)cc3)cc1F)n2C1CCCCC1
InChIKey: MSIXHHQWTQNSCX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 668.16, ALogP 8.42, HBA 6, HBD 1, PSA 93.89, QED 0.18
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1
InChIKey: DBAZAUWEDZAMHO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 612.1, ALogP 8.9, HBA 5, HBD 2, PSA 93.45, QED 0.18
Compound (SMILES): CC(=O)N(C)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1
InChIKey: WATVMIFATPCHKO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 626.13, ALogP 8.93, HBA 5, HBD 1, PSA 84.66, QED 0.19
Compound (SMILES): CCN(C(C)=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1
InChIKey: BZXSEKPYPNQRCD-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 640.16, ALogP 9.32, HBA 5, HBD 1, PSA 84.66, QED 0.17
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](C)NC(=O)[C@H](N)[C@H](C)O)C(=O)N[C@H](C)C(=O)NCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ONWIUHATKXRGRY-UADPMFFRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 1437.76
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](C)NC(=O)[C@H](N)[C@H](C)O)C(=O)N[C@H](C)C(=O)NCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: AIBVTSOERVEOTE-UADPMFFRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1438.74
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3c(Cl)cccc23)[nH]c2ccccc12
InChIKey: DFPCCEYOLMXHFI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant aurora A kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.73, ALogP 5.07, HBA 3, HBD 3, PSA 81.24, QED 0.45
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCc3ccccc3)cc2C1=O
InChIKey: JXLRDAJVMMBPAI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPAR gamma transfected in NIH3T3 cells by luciferase activity assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 398.46, ALogP 4.87, HBA 4, HBD 0, PSA 52.6, QED 0.42
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCCc3ccccc3)cc2C1=O
InChIKey: GRNJWSWEMSYMHQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPAR gamma transfected in NIH3T3 cells by luciferase activity assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 412.49, ALogP 5.26, HBA 4, HBD 0, PSA 52.6, QED 0.29
Compound (SMILES): COc1cccc2c1CC(N(C)CCCc1c[nH]c3ccc(F)cc13)CO2
InChIKey: DVPDEYGRKNNDDO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 368.45, ALogP 4.18, HBA 3, HBD 1, PSA 37.49, QED 0.71
Compound (SMILES): NC(=O)c1ccc(F)c2c1C[C@@H](N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: PTXOOZZUDQZJHO-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells by inhibition of 8-OH-DPAT-induced decrease in forskolin-stimulated cAMP production
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 439.51, ALogP 4.34, HBA 3, HBD 2, PSA 71.35, QED 0.58
Compound (SMILES): NC(=O)c1ccc(F)c2c1C[C@H](N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: PTXOOZZUDQZJHO-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells by inhibition of 8-OH-DPAT-induced decrease in forskolin-stimulated cAMP production
Measurement: IC50 = 926 nM (pChEMBL 6.03000020980835)
Descriptors: MW 439.51, ALogP 4.34, HBA 3, HBD 2, PSA 71.35, QED 0.58
Compound (SMILES): Cl.Cl.Oc1[nH]c2c(Br)cccc2c1C1=Nc2ccccc2/C1=N\OCCN1CCNCC1
InChIKey: NLUABZCUUKEAFW-XEBZZKOLSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Survival of mouse AhR +/+ 5L cells after 48 hrs by MTS reduction assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 468.36, ALogP 3.4, HBA 6, HBD 3, PSA 85.24, QED 0.4
Compound (SMILES): CN(C)CCO/N=C1/C(c2c(O)[nH]c3c(Br)cccc23)=Nc2ccccc21
InChIKey: CYXGVPFAWCPIFH-HKOYGPOVSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Survival of mouse AhR +/+ 5L cells after 48 hrs by MTS reduction assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 427.3, ALogP 4.05, HBA 5, HBD 2, PSA 73.21, QED 0.48
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cccnc3-c3ccc(Cl)cc3)cc1)n2C1CCCCC1
InChIKey: WCRPMXRVEWRLMT-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 538.05, ALogP 8.2, HBA 5, HBD 1, PSA 77.24, QED 0.23
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C/CC[C@@H]2CCCN[C@@H]2C(=O)N[C@@H](C)C(=O)N1
InChIKey: BUMFQYLWEXXRJQ-YOZOANEFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.72, ALogP 1.73, HBA 6, HBD 5, PSA 119.56, QED 0.27
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C/CC[C@H]2CCCN[C@H]2C(=O)N[C@@H](C)C(=O)N1
InChIKey: BUMFQYLWEXXRJQ-YOVMJHJTSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 496.72, ALogP 1.73, HBA 6, HBD 5, PSA 119.56, QED 0.27
Compound (SMILES): COc1ccc2c(=O)c(Cn3ccnc3)c(-c3ccc([N+](=O)[O-])cc3)oc2c1
InChIKey: DTEZOESXMOWJRN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19
Measurement: IC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 377.36, ALogP 3.62, HBA 7, HBD 0, PSA 100.4, QED 0.39
Compound (SMILES): CCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2cccc(OC)c2C1
InChIKey: RMGYTGHXLUNSGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 382.48, ALogP 4.57, HBA 3, HBD 1, PSA 37.49, QED 0.65
Compound (SMILES): CCCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2cccc(OC)c2C1
InChIKey: RGINBKVNVZEJNN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 396.51, ALogP 4.96, HBA 3, HBD 1, PSA 37.49, QED 0.58
Compound (SMILES): CCN(CCc1c[nH]c2ccc(F)cc12)C1COc2c(F)ccc(C(N)=O)c2C1
InChIKey: FNHDODLEOOYUHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells by inhibition of 8-OH-DPAT-induced decrease in forskolin-stimulated cAMP production
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 399.44, ALogP 3.41, HBA 3, HBD 2, PSA 71.35, QED 0.67
Compound (SMILES): CCN(CCCCc1c[nH]c2ccc(F)cc12)C1COc2c(F)ccc(C(N)=O)c2C1
InChIKey: NGERZXQKWVCCOB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells by inhibition of 8-OH-DPAT-induced decrease in forskolin-stimulated cAMP production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 427.5, ALogP 4.19, HBA 3, HBD 2, PSA 71.35, QED 0.53
Compound (SMILES): CN(C)CCO/N=C1/C(c2c(O)[nH]c3c(Br)cccc23)=Nc2ccccc21.Cl
InChIKey: KQIAAVJFQVRASE-NDUABGMUSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Survival of mouse AhR +/+ 5L cells after 48 hrs by MTS reduction assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.3, ALogP 4.05, HBA 5, HBD 2, PSA 73.21, QED 0.48
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)Nc2cc(O)c(N)c(c2O)C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O.Cl
InChIKey: VGOVZWKJRBTNRN-ZULKLJBASA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Inhibition of BODIPY-AG binding to dog Grp94
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 547.65, ALogP 3.14, HBA 9, HBD 6, PSA 186.59, QED 0.14
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3ncccc3-c3ccc(Cl)cc3)cc1)n2C1CCCCC1
InChIKey: QUYBNJXSAOXZHB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 538.05, ALogP 8.2, HBA 5, HBD 1, PSA 77.24, QED 0.23
Compound (SMILES): CN1C2CCC1C1COC(=O)CCCCC(=O)Nc3ccc(cc3)C1C2
InChIKey: BNTIEMZWVNNNAF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from human 5HTT
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 356.47, ALogP 3.31, HBA 4, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): CC(C)C(=O)N(C)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1
InChIKey: PERCXEHYNNQJAD-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 654.18, ALogP 9.56, HBA 5, HBD 1, PSA 84.66, QED 0.17
Compound (SMILES): CC(=O)N(c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1)C(C)C
InChIKey: POVCNXAUBXAKLO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 654.18, ALogP 9.71, HBA 5, HBD 1, PSA 84.66, QED 0.17
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(N4CCCC4=O)ccc3-c3ccc(Cl)cc3)cc1F)n2C1CCCCC1
InChIKey: NIBYCXOKANETJM-UHFFFAOYSA-N
Target: DNA polymerase subunit gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54098
Assay: Inhibition of DNA polymerase gamma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 638.14, ALogP 9.07, HBA 5, HBD 1, PSA 84.66, QED 0.18
Compound (SMILES): CN(C)C(=O)Nc1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1
InChIKey: GGCIRHBWBZUBDJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 641.14, ALogP 9.04, HBA 5, HBD 2, PSA 96.69, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: DSHWZPKQLYDHPM-LHMIVORLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 1408.71
Compound (SMILES): COc1ccc2c(=O)c(Cn3ccnc3)c(-c3ccc(Br)cc3)oc2c1
InChIKey: DWMSDWDWUCFTQZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19
Measurement: IC50 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 411.26, ALogP 4.48, HBA 5, HBD 0, PSA 57.26, QED 0.5
Compound (SMILES): COc1ccc2c(=O)c(Cn3ccnc3)c(-c3ccc(C#N)cc3)oc2c1
InChIKey: MFAAEVRNWGIQOT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 357.37, ALogP 3.59, HBA 6, HBD 0, PSA 81.05, QED 0.56
Compound (SMILES): COc1cccc2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)CC1CC1)CO2
InChIKey: BKJSIAOCAXHNFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 1.68 nM (pChEMBL 8.779999732971191)
Descriptors: MW 408.52, ALogP 4.96, HBA 3, HBD 1, PSA 37.49, QED 0.57
Compound (SMILES): COc1cccc2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: JBNQPDCVQXSXPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Activity at human cloned 5HT1A receptor expressed in CHO cells assessed as blockade of 5-HT-stimulated [35S]GTPgammaS binding
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 408.52, ALogP 5.11, HBA 3, HBD 1, PSA 37.49, QED 0.59
Compound (SMILES): CN(C)CCO/N=C1/C(c2c(O)n(C)c3c(Br)cccc23)=Nc2ccccc21.Cl
InChIKey: MDQBJJXKGUYGFC-NDUABGMUSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Survival of mouse AhR +/+ 5L cells after 48 hrs by MTS reduction assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 441.33, ALogP 4.06, HBA 6, HBD 1, PSA 62.35, QED 0.48
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3-c3ccccc3)cc1F)n2C1CCCCC1
InChIKey: SYHTXZXOPOUOID-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B RNA dependent RNA polymerase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 520.6, ALogP 8.29, HBA 4, HBD 1, PSA 64.35, QED 0.23
Compound (SMILES): CN1C2CCC1C1COC(=O)CCCCCC(=O)Nc3ccc(cc3)C1C2
InChIKey: IRVGZJHWMUWHKA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from human 5HTT
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 370.49, ALogP 3.7, HBA 4, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): CN1C2CCC1C1COC(=O)CCCCCCC(=O)Nc3ccc(cc3)C1C2
InChIKey: QLPRIWAESOJKJS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from human 5HTT
Measurement: Ki = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 384.52, ALogP 4.09, HBA 4, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): COc1cccc2c1C[C@@H](N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: JBNQPDCVQXSXPZ-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Activity at human cloned 5HT1A receptor expressed in CHO cells assessed as blockade of 5-HT-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 408.52, ALogP 5.11, HBA 3, HBD 1, PSA 37.49, QED 0.59
Compound (SMILES): NC(=O)c1ccc(F)c2c1C[C@@H](NCCCc1c[nH]c3ccc(F)cc13)CO2
InChIKey: AWSJZZTVSOPOLT-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 45.2 nM (pChEMBL 7.340000152587891)
Descriptors: MW 385.41, ALogP 3.07, HBA 3, HBD 3, PSA 80.14, QED 0.57
Compound (SMILES): Cl.Oc1[nH]c2c(Br)cccc2c1C1=Nc2ccccc2/C1=N\OCCN1CCCC1
InChIKey: LMLGODGKMLZANI-ZFUDNRMFSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Survival of mouse AhR +/+ 5L cells after 48 hrs by MTS reduction assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 453.34, ALogP 4.59, HBA 5, HBD 2, PSA 73.21, QED 0.44
Compound (SMILES): CC(=O)c1ccc(OCC2CN(C(=O)c3cc(C)n(Cc4cccs4)c3C)CCO2)cc1F
InChIKey: RXOGAVZZMFTDKW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Wistar rat brain FAAH
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 470.57, ALogP 4.48, HBA 6, HBD 0, PSA 60.77, QED 0.48
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C/CS[C@@H]2CNCC[C@@H]2C(=O)N[C@@H](C)C(=O)N1
InChIKey: LDEJWKJPGCUIHM-NFXSCPKSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.76, ALogP 1.29, HBA 7, HBD 5, PSA 119.56, QED 0.26
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](C)C(=O)N[C@@H](C(=O)O)[C@H](C)O
InChIKey: OGSBBOSFCXQCEW-CDDOBPCJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1438.74
Compound (SMILES): C=C(CC)C(=O)c1ccc(OCC(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NCc2cc(CNC(=O)CCCNC(=O)CCCNC(=O)CCCNC(=O)COc3ccc(C(=C)CC)c(Cl)c3Cl)cc(C(N)=O)c2)c(Cl)c1Cl
InChIKey: ZEZQAPSIRNZFJU-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GST P1-1
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1232.1
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@H]1CCCN=C(N)N
InChIKey: NSMUITYTUDRYSP-NXVJRICRSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 652.8, ALogP 2.58, HBA 6, HBD 5, PSA 180.82, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C1Cc2ccccc2CN1
InChIKey: GBTCAHLJDYHAKJ-JFQBCVLUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 632.81, ALogP 4.03, HBA 5, HBD 5, PSA 132.57, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCCCN1
InChIKey: AIBOPTDBFGOAQA-AZEUVNARSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R transfected in HEK293 cells
Measurement: EC50 = 10846 nM (pChEMBL 4.960000038146973)
Descriptors: MW 584.76, ALogP 3.46, HBA 5, HBD 5, PSA 132.57, QED 0.13
Compound (SMILES): NC(=O)C[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@H]1CCCN=C(N)N
InChIKey: MNJTTYMJKZNPFK-ZZXHUEHTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R transfected in HEK293 cells
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 587.73, ALogP 1.31, HBA 6, HBD 5, PSA 192.15, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](OCc2ccc3ccccc3c2)C[C@@H]1CCCN=C(N)N
InChIKey: OJPUSZQXDWHXOL-BIOLIVNTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R transfected in HEK293 cells
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 678.83, ALogP 3.56, HBA 6, HBD 5, PSA 172.37, QED 0.07
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIKey: XICAUTQYHONJLM-MTFMWLKXSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity to HCV NS3 protease
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 788.94, ALogP 1.98, HBA 9, HBD 4, PSA 192.55, QED 0.23
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)CCc1cccc(c1)OCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIKey: RJPSYFVTRHPRGV-MTFMWLKXSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity to HCV NS3 protease
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 788.94, ALogP 1.98, HBA 9, HBD 4, PSA 192.55, QED 0.23
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cc(OC)cc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIKey: ZEYCJVJHDGZUKD-UYEJHXQVSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity to HCV NS3 protease
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 818.97, ALogP 1.99, HBA 10, HBD 4, PSA 201.78, QED 0.22
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cc(C)cc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIKey: FRARGVHLKWZXRT-UYEJHXQVSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity to HCV NS3 protease
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 802.97, ALogP 2.29, HBA 9, HBD 4, PSA 192.55, QED 0.23
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)C3CCCCC3)CC2)cc1
InChIKey: HUBYDVFNYBGAGD-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 476.6, ALogP 2.56, HBA 6, HBD 2, PSA 113.01, QED 0.36
Compound (SMILES): NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1
InChIKey: CUNHNEOCSUHSFO-MHZLTWQESA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Binding affinity to human tryptase beta2
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 611.53, ALogP 6.2, HBA 8, HBD 2, PSA 129.57, QED 0.12
Compound (SMILES): NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)cc3Cl)cc2)n1
InChIKey: JNQQKNNGZMUAHS-MHZLTWQESA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Binding affinity to human tryptase beta2
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 611.53, ALogP 6.2, HBA 8, HBD 2, PSA 129.57, QED 0.12
Compound (SMILES): N[C@H](Cc1ccccc1)C(=O)O
InChIKey: COLNVLDHVKWLRT-MRVPVSSYSA-N
Target: Large neutral amino acids transporter small subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01650
Assay: Cis-inhibition of human LAT1 expressed in TREx HEK293 cells at 200 uM assessed as inhibition of [3H]-gabapentin uptake preincubated for 3 mins at 37 degC followed by washing with choline buffer and measured after 3 hrs by scintillation counting analysis relative to BCH
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 165.19, ALogP 0.64, HBA 2, HBD 2, PSA 63.32, QED 0.69
Compound (SMILES): N[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: WTDRDQBEARUVNC-ZCFIWIBFSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 197.19, ALogP 0.05, HBA 4, HBD 4, PSA 103.78, QED 0.51
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)CCC)CC2)cc1
InChIKey: MTSOZTJGECJILJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 436.53, ALogP 1.78, HBA 6, HBD 2, PSA 113.01, QED 0.36
Compound (SMILES): COc1ccccc1Nc1snc(O)c1C#N
InChIKey: CYZCIUAPESDFJI-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 247.28, ALogP 2.47, HBA 6, HBD 2, PSA 78.17, QED 0.87
Compound (SMILES): COc1cccc(Nc2snc(O)c2C#N)c1
InChIKey: RUXLXXCDHPCJRU-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 247.28, ALogP 2.47, HBA 6, HBD 2, PSA 78.17, QED 0.87
Compound (SMILES): Cc1ccc(Nc2snc(O)c2C(=N)NCC2CCCCC2)cc1
InChIKey: XCHZBRIOTVCSEE-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 344.48, ALogP 4.4, HBA 5, HBD 4, PSA 81.03, QED 0.48
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3ccccc3)CC2)cc1
InChIKey: HNEDFPGSHTUVKZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 470.55, ALogP 2.29, HBA 6, HBD 2, PSA 113.01, QED 0.36
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3ccccc3C)CC2)cc1
InChIKey: LWFCUEQJXZSHMP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 484.57, ALogP 2.6, HBA 6, HBD 2, PSA 113.01, QED 0.35
Compound (SMILES): O=C1c2c(c(-c3c(F)cccc3F)c3cccnc3c2O)CN1Cc1ccc(F)cc1
InChIKey: UJQHSSFAJLJAPH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV integrase
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 420.39, ALogP 5.18, HBA 3, HBD 1, PSA 53.43, QED 0.5
Compound (SMILES): O=C(NCc1ccccn1)c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2
InChIKey: OUVKQCAXDVOIIT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV integrase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 442.45, ALogP 3.56, HBA 5, HBD 2, PSA 95.42, QED 0.49
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)CCOC)CC2)cc1
InChIKey: LIJQQAFTSYEDRO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 452.53, ALogP 1.01, HBA 7, HBD 2, PSA 122.24, QED 0.33
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)CCCCC)CC2)cc1
InChIKey: ZUMRSIZQUOZFGG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 464.58, ALogP 2.56, HBA 6, HBD 2, PSA 113.01, QED 0.24
Compound (SMILES): N#Cc1c(O)nsc1Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: BZVWBEODPDIHHT-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 319.69, ALogP 4.14, HBA 5, HBD 2, PSA 68.94, QED 0.87
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3ccncc3)CC2)cc1
InChIKey: SFHMNFHDIRPFKM-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 471.54, ALogP 1.69, HBA 7, HBD 2, PSA 125.9, QED 0.36
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3ccccc3N)CC2)cc1
InChIKey: LNPBBURQSUEIHO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 485.56, ALogP 1.87, HBA 7, HBD 3, PSA 139.03, QED 0.24
Compound (SMILES): O=C1c2c(c(C(=O)N3CCOCC3)c3cccnc3c2O)CN1Cc1ccc(F)cc1
InChIKey: AWHRLSWFNXNGCA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV integrase
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 421.43, ALogP 2.71, HBA 5, HBD 1, PSA 82.97, QED 0.7
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCNCC2)cc1
InChIKey: HTEPICDCVMJOSJ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 366.44, ALogP 0.74, HBA 6, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): N#Cc1c(O)nsc1NCCc1cccs1
InChIKey: BDESLPBTUPNMSS-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 251.34, ALogP 2.44, HBA 6, HBD 2, PSA 68.94, QED 0.88
Compound (SMILES): COc1cc(Nc2snc(O)c2C2=NNNN2)cc(OC)c1
InChIKey: NPFCLSDFKLVLKN-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 322.35, ALogP 0.88, HBA 10, HBD 5, PSA 112.06, QED 0.55
Compound (SMILES): N#Cc1c(O)nsc1Nc1ccc(Cl)cc1Cl
InChIKey: CXILWXKNRRTBCJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 286.14, ALogP 3.77, HBA 5, HBD 2, PSA 68.94, QED 0.88
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3ccc(C)cc3)CC2)cc1
InChIKey: KRGBAILWDVNOCW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 1515 nM (pChEMBL 5.820000171661377)
Descriptors: MW 484.57, ALogP 2.6, HBA 6, HBD 2, PSA 113.01, QED 0.35
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3cccs3)CC2)cc1
InChIKey: WPYFTDWGMAINBU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 476.58, ALogP 2.35, HBA 7, HBD 2, PSA 113.01, QED 0.36
Compound (SMILES): N#Cc1c(O)nsc1NCCCN1CCOCC1
InChIKey: PWCBRVVDNHABIW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 268.34, ALogP 0.85, HBA 7, HBD 2, PSA 81.41, QED 0.77
Compound (SMILES): N#Cc1c(O)nsc1NCC1CCCCC1
InChIKey: JCQMNQVFYHPALS-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 237.33, ALogP 2.71, HBA 5, HBD 2, PSA 68.94, QED 0.85
Compound (SMILES): CCNC(=O)c1c(O)nsc1Nc1ccc(C)cc1
InChIKey: LTMZLKWQPAFKRW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 277.35, ALogP 2.65, HBA 5, HBD 3, PSA 74.25, QED 0.8
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(C)(=O)=O)CC2)cc1
InChIKey: RNHOXGSFKJUDNY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 5910 nM (pChEMBL 5.230000019073486)
Descriptors: MW 444.53, ALogP 0.41, HBA 7, HBD 2, PSA 130.08, QED 0.35
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1
InChIKey: BXOTYZMFPUKYAU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 520.63, ALogP 1.98, HBA 7, HBD 2, PSA 130.08, QED 0.29
Compound (SMILES): N#Cc1c(O)nsc1NCCc1ccccc1
InChIKey: SLAVGQHOHVLIRZ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 245.31, ALogP 2.37, HBA 5, HBD 2, PSA 68.94, QED 0.87
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)C(=O)O)c2C(=O)O)C(C)(C)C1
InChIKey: CSBSUSFJVLIYMQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B I219A mutant
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 325.39, ALogP 2.72, HBA 4, HBD 3, PSA 103.7, QED 0.73
Compound (SMILES): Cc1ccc(Nc2snc(O)c2C(=N)NO)cc1
InChIKey: ABPNIXLAGUMYGJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 264.31, ALogP 2.2, HBA 6, HBD 5, PSA 101.26, QED 0.33
Compound (SMILES): N#Cc1c(O)nsc1Nc1cc(Cl)cc(Cl)c1
InChIKey: FEVQJBQBONBSEC-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 286.14, ALogP 3.77, HBA 5, HBD 2, PSA 68.94, QED 0.88
Compound (SMILES): Cc1ccc(Nc2snc(O)c2C(=N)NN2CCCCC2)cc1
InChIKey: HURUMXKLHKIJMU-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 331.45, ALogP 3.22, HBA 6, HBD 4, PSA 84.27, QED 0.51
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)C(C)C)CC2)cc1
InChIKey: CEVLUPQNDFOYSI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 472.59, ALogP 1.19, HBA 7, HBD 2, PSA 130.08, QED 0.33
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)CCCC)CC2)cc1
InChIKey: MXMCYIBSFFNNTF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 486.61, ALogP 1.58, HBA 7, HBD 2, PSA 130.08, QED 0.29
Compound (SMILES): N#Cc1c(O)nsc1Nc1ccccc1
InChIKey: GHXPCAXQBVCFNU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 217.25, ALogP 2.46, HBA 5, HBD 2, PSA 68.94, QED 0.81
Compound (SMILES): CCCCNc1snc(O)c1C#N
InChIKey: FNOCQCNUTRMGEC-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 197.26, ALogP 1.93, HBA 5, HBD 2, PSA 68.94, QED 0.72
Compound (SMILES): N#Cc1c(O)nsc1Nc1cc(Cl)ccc1Cl
InChIKey: GZMGEIHUBOFDEN-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 286.14, ALogP 3.77, HBA 5, HBD 2, PSA 68.94, QED 0.88
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIKey: JOYZIODFRIKBIG-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 506.6, ALogP 1.84, HBA 7, HBD 2, PSA 130.08, QED 0.32
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)NCCCCC)CC2)cc1
InChIKey: QISXFHLASBPFBV-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 479.6, ALogP 2.35, HBA 6, HBD 3, PSA 125.04, QED 0.2