lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(Oc3cccc(C#N)c3)ccc2CCC(=O)O)c1
InChIKey: KQHUNKWLYGBOGY-MUUNZHRXSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 484.6, ALogP 6.5, HBA 4, HBD 2, PSA 99.42, QED 0.34
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(Nc3cc(F)cc(F)c3)ccc2CCC(=O)O)c1
InChIKey: QWCPLYYGSMWKHF-HHHXNRCGSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 494.58, ALogP 6.86, HBA 3, HBD 3, PSA 78.43, QED 0.29
Compound (SMILES): Cc1cc(C)cc(Nc2ccc(CCC(=O)O)c(C(=O)N[C@H](CC(C)C)c3cc(C)cc(C)c3)c2)c1
InChIKey: VPHANUYHALYOJJ-GDLZYMKVSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 486.66, ALogP 7.2, HBA 3, HBD 3, PSA 78.43, QED 0.28
Compound (SMILES): Cc1c(Cc2ccccc2)nc(-c2cccc(/C=C/C(=O)NO)c2)n1CCc1ccccc1
InChIKey: FFHKPZZJXFWRFF-FOCLMDBBSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 437.54, ALogP 5.21, HBA 4, HBD 2, PSA 67.15, QED 0.23
Compound (SMILES): Cc1c(Cc2ccccc2)nc(-c2cccc(/C=C/C(=O)NO)c2)n1[C@@H]1CCCN(C)C1
InChIKey: RQNHKLGJJUHCQN-YAOQVBECSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 430.55, ALogP 4.23, HBA 5, HBD 2, PSA 70.39, QED 0.35
Compound (SMILES): CCN1CCC[C@@H](n2c(-c3cccc(/C=C/C(=O)NO)c3)nc(Cc3ccccc3)c2C)C1
InChIKey: SQQLRUQGUJKQAM-DKUDOZJNSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 444.58, ALogP 4.62, HBA 5, HBD 2, PSA 70.39, QED 0.32
Compound (SMILES): Cc1nc(-c2cccc(/C=C/C(=O)NO)c2)n(CCN2CCOCC2)c1Cc1ccccc1
InChIKey: XUADSMRILXQYKS-ZHACJKMWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 446.55, ALogP 3.3, HBA 6, HBD 2, PSA 79.62, QED 0.32
Compound (SMILES): CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O
InChIKey: UNRCMCRRFYFGFX-TYPNBTCFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes preincubated for 10 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.4, ALogP 0.74, HBA 3, HBD 3, PSA 94.4, QED 0.64
Compound (SMILES): CC(=O)c1ccc(N2CCN(C)CC2)cc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: ZVEYLHVRYMGPSI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of Plk2 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.54, ALogP 1.77, HBA 9, HBD 2, PSA 122.27, QED 0.55
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: JETXRGKNZYUPEF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of Plk3 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 448.53, ALogP 1.58, HBA 9, HBD 2, PSA 114.43, QED 0.6
Compound (SMILES): COc1ccc(N2CCN(C)CC2)cc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: SWTRIZHCIUWGAU-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.53, ALogP 1.58, HBA 9, HBD 2, PSA 114.43, QED 0.6
Compound (SMILES): Cc1nc(-c2ccccc2)n(C)c1CC(=O)NCc1ccc(F)cc1Cl
InChIKey: OXEPSZPAOYMVFH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells by ethidium bromide release assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 371.84, ALogP 4.05, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): COc1ccc(CC(=S)N2CCOCC2)cc1
InChIKey: XYZSOKXVIIHPFL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 251.35, ALogP 1.9, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2nn(CCc3ccccc3)cc12)c1cccc(Cl)c1
InChIKey: NDYJYWOTTDGVPO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 314 nM (pChEMBL 6.5)
Descriptors: MW 453.93, ALogP 5.64, HBA 5, HBD 1, PSA 72.7, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc(-c2ccccc2)nc2nn(CCc3ccccc3)cc12
InChIKey: BDFZOHZGNDMMPH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 434.5, ALogP 5.38, HBA 5, HBD 2, PSA 84.73, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)Nc2nc(-c3ccccc3)nc3nn(CCc4ccccc4)cc23)cc1
InChIKey: FOHWYCWAJRLLBM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 464.53, ALogP 5.39, HBA 6, HBD 2, PSA 93.96, QED 0.34
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc(-c2ccccc2)nc2nn(CCc3ccccc3)cc12
InChIKey: MZZFEGQYNUTPPX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 468.95, ALogP 6.03, HBA 5, HBD 2, PSA 84.73, QED 0.32
Compound (SMILES): COc1cc(NC(=O)/C=C/c2cccc(OCc3ccccc3)c2)cc(OC)c1OC
InChIKey: FWEZPGFJNBQJPA-OUKQBFOZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 419.48, ALogP 4.94, HBA 5, HBD 1, PSA 66.02, QED 0.5
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(Nc3cccc(C#N)c3)ccc2CCC(=O)O)c1
InChIKey: YRZUQVSDZQNFBE-MUUNZHRXSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 483.61, ALogP 6.45, HBA 4, HBD 3, PSA 102.22, QED 0.31
Compound (SMILES): Cc1cccc(Nc2ccc(CCC(=O)O)c(C(=O)N[C@H](CC(C)C)c3cc(C)cc(C)c3)c2)c1
InChIKey: ZZJHRDCBOAXDCW-MUUNZHRXSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 472.63, ALogP 6.89, HBA 3, HBD 3, PSA 78.43, QED 0.3
Compound (SMILES): CCSC[C@@H]1C[C@@](O)(c2ccccc2)C[C@H](C)O1
InChIKey: CZONFANKYNQMCS-AEGPPILISA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2a formation after 20 mins by Ellman's method
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 266.41, ALogP 3.19, HBA 3, HBD 1, PSA 29.46, QED 0.91
Compound (SMILES): C[C@H]1C[C@](O)(c2ccccc2)C[C@@H](CSC#N)O1
InChIKey: XZRWEDLKBUWJEV-FPMFFAJLSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2a formation after 20 mins by Ellman's method
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 263.36, ALogP 2.66, HBA 4, HBD 1, PSA 53.25, QED 0.85
Compound (SMILES): CCSC[C@@H]1C[C@@](O)(c2ccccc2)C[C@H](c2ccccc2)O1
InChIKey: BVUBEKFQTZZYPI-ZCNNSNEGSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2a formation after 20 mins by Ellman's method
Measurement: IC50 = 2932 nM (pChEMBL 5.53000020980835)
Descriptors: MW 328.48, ALogP 4.55, HBA 3, HBD 1, PSA 29.46, QED 0.87
Compound (SMILES): Cc1nc(-c2cccc(/C=C/C(=O)NO)c2)n(CCc2ccccc2)c1Cc1ccccc1
InChIKey: HWHMKENFWONUJL-FOCLMDBBSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 437.54, ALogP 5.21, HBA 4, HBD 2, PSA 67.15, QED 0.23
Compound (SMILES): Cc1nc(-c2cccc(/C=C/C(=O)NO)c2)n(CCN2CCOCC2)c1C
InChIKey: HDZJMUKQTFZUGE-VOTSOKGWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 370.45, ALogP 2.02, HBA 6, HBD 2, PSA 79.62, QED 0.46
Compound (SMILES): Cc1nc(-c2cccc(/C=C/C(=O)NO)c2)n(CCc2ccccc2)c1C
InChIKey: MDWBJFGCVLUCHD-VAWYXSNFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 361.45, ALogP 3.93, HBA 4, HBD 2, PSA 67.15, QED 0.4
Compound (SMILES): CCN1CCC[C@@H](n2c(-c3cccc(/C=C/C(=O)NO)c3)nc(C)c2C)C1
InChIKey: BMVUXKYOODZALF-GNISGLHKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 368.48, ALogP 3.34, HBA 5, HBD 2, PSA 70.39, QED 0.48
Compound (SMILES): Cc1nc(C)n(CCc2ccccc2)c1-c1cccc(/C=C/C(=O)NO)c1
InChIKey: FSBWBJOFHKKHRQ-VAWYXSNFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 361.45, ALogP 3.93, HBA 4, HBD 2, PSA 67.15, QED 0.4
Compound (SMILES): Cc1n[nH]c(C)c1CC(=O)NCc1ccc(F)cc1Cl
InChIKey: VLTURVHREGNKGZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 295.75, ALogP 2.68, HBA 2, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): Cc1ccc(CC(=S)N2CCOCC2)cc1
InChIKey: MLMDFWXUVWJOQH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of Homo sapiens (human) recombinant fatty acid amide hydrolase assessed as inhibition of [3H]-AEA hydrolysis after 10 min by liquid scintillation counting
Measurement: IC50 = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 235.35, ALogP 2.2, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): COc1ccc(CC(=S)N2CCOCC2)cc1OC
InChIKey: FLGFDYWUCULTLM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 281.38, ALogP 1.91, HBA 4, HBD 0, PSA 30.93, QED 0.79
Compound (SMILES): O=C(Nc1ncnc2nn(Cc3ccccc3)cc12)c1ccccc1
InChIKey: ZUVPPWNUOQRGRM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 329.36, ALogP 3.13, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): COc1ccc(C(=O)Nc2ncnc3nn(Cc4ccccc4)cc23)cc1
InChIKey: GRNUFXUVUIZJBM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP 3.14, HBA 6, HBD 1, PSA 81.93, QED 0.59
Compound (SMILES): O=C(Nc1ncnc2nn(Cc3ccccc3)cc12)c1cccc(Cl)c1
InChIKey: GNLKLLHCPPYDLC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 363.81, ALogP 3.78, HBA 5, HBD 1, PSA 72.7, QED 0.6
Compound (SMILES): COc1cccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)c1
InChIKey: HANSDZYCOLAKRO-VMPITWQZSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 311.34, ALogP 3.12, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): N#CSC[C@@H]1C[C@@](O)(c2ccccc2)C[C@H](c2ccccc2)O1
InChIKey: WIEIKACUUNKAQD-OTWHNJEPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2a formation after 20 mins by Ellman's method
Measurement: IC50 = 2788 nM (pChEMBL 5.550000190734863)
Descriptors: MW 325.43, ALogP 4.01, HBA 4, HBD 1, PSA 53.25, QED 0.86
Compound (SMILES): CCSC[C@@H]1C[C@@](O)(c2ccccc2)C[C@H](c2ccc(F)cc2)O1
InChIKey: CBOPNSRBBJCEGV-ZCNNSNEGSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2a formation after 20 mins by Ellman's method
Measurement: IC50 = 1738 nM (pChEMBL 5.760000228881836)
Descriptors: MW 346.47, ALogP 4.69, HBA 3, HBD 1, PSA 29.46, QED 0.85
Compound (SMILES): N#CSC[C@@H]1C[C@@](O)(c2ccccc2)C[C@H](c2ccc(F)cc2)O1
InChIKey: WAMFUOJWQQDDMD-OTWHNJEPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2a formation after 20 mins by Ellman's method
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 343.42, ALogP 4.15, HBA 4, HBD 1, PSA 53.25, QED 0.85
Compound (SMILES): CCSC[C@@H]1C[C@@](O)(c2ccccc2)C[C@H](c2ccc(Cl)cc2)O1
InChIKey: FPGNAQGJVPLCGL-ZCNNSNEGSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2a formation after 20 mins by Ellman's method
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 362.92, ALogP 5.2, HBA 3, HBD 1, PSA 29.46, QED 0.79
Compound (SMILES): N#CSC[C@@H]1C[C@@](O)(c2ccccc2)C[C@H](c2ccc(Cl)cc2)O1
InChIKey: FZAPPHMXVLWNFB-OTWHNJEPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2a formation after 20 mins by Ellman's method
Measurement: IC50 = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 359.88, ALogP 4.66, HBA 4, HBD 1, PSA 53.25, QED 0.81
Compound (SMILES): CCSC[C@@H]1C[C@@](O)(c2ccccc2)C[C@H](c2ccc(Br)cc2)O1
InChIKey: ZEBVEZWCKJNDFY-ZCNNSNEGSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2a formation after 20 mins by Ellman's method
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 407.37, ALogP 5.31, HBA 3, HBD 1, PSA 29.46, QED 0.73
Compound (SMILES): CCN1CCC[C@@H](n2c(C)nc(C)c2-c2cccc(/C=C/C(=O)NO)c2)C1
InChIKey: MHQIQCUFEVLABP-GNISGLHKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 368.48, ALogP 3.34, HBA 5, HBD 2, PSA 70.39, QED 0.48
Compound (SMILES): Cc1nc(-c2ccccc2)n(CCc2ccccc2)c1-c1cccc(/C=C/C(=O)NO)c1
InChIKey: OWPKDIYLFYNLSD-FOCLMDBBSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 423.52, ALogP 5.29, HBA 4, HBD 2, PSA 67.15, QED 0.24
Compound (SMILES): CCN1CCC[C@@H](n2c(-c3ccccc3)nc(C)c2-c2cccc(/C=C/C(=O)NO)c2)C1
InChIKey: UFXKUOBFPSDIAG-WOOPDLCSSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 430.55, ALogP 4.7, HBA 5, HBD 2, PSA 70.39, QED 0.34
Compound (SMILES): Cc1nc(Cc2ccccc2)n(CCc2ccccc2)c1-c1cccc(/C=C/C(=O)NO)c1
InChIKey: VINFAVNHTFQZFB-FOCLMDBBSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 437.54, ALogP 5.21, HBA 4, HBD 2, PSA 67.15, QED 0.23
Compound (SMILES): NC1=Nc2ccc3cc2CN1[C@H](C1CCCCC1)CCC(=O)N(C1CCCCC1)CCc1cccc(c1)O3
InChIKey: HNSGYYUNOLLOAJ-PMERELPUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta (1-40) production
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 514.71, ALogP 6.69, HBA 5, HBD 1, PSA 71.16, QED 0.48
Compound (SMILES): NC1=Nc2ccc3cc2CN1[C@H](C1CCCCC1)CCC(=O)N(C1CCCCC1)CCCc1cccc(c1)O3
InChIKey: YRZGWNOJFXJXID-HKBQPEDESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 528.74, ALogP 7.08, HBA 5, HBD 1, PSA 71.16, QED 0.45
Compound (SMILES): NC1=Nc2ccc3cc2CN1[C@@H](C1CCCCC1)CCC(=O)N(C1CCCCC1)CCCc1cccc(c1)O3
InChIKey: YRZGWNOJFXJXID-WJOKGBTCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 528.74, ALogP 7.08, HBA 5, HBD 1, PSA 71.16, QED 0.45
Compound (SMILES): CCOC(=O)C1(C(=O)OCC)Cc2ccc([C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)cc2C1
InChIKey: SLOGBMJEHQPRAF-OLGNUNBWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transactivation of human ERalpha expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 14.06 nM (pChEMBL 7.849999904632568)
Descriptors: MW 532.68, ALogP 5.35, HBA 6, HBD 2, PSA 93.06, QED 0.4
Compound (SMILES): CC(=O)C1(C(C)=O)Cc2ccc([C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)cc2C1
InChIKey: DLSWVRDRLFHXKU-JTODZQAJSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 253.51 nM (pChEMBL 6.599999904632568)
Descriptors: MW 472.63, ALogP 5.4, HBA 4, HBD 2, PSA 74.6, QED 0.59
Compound (SMILES): N#CSC[C@@H]1C[C@@](O)(c2ccccc2)C[C@H](c2ccc(Br)cc2)O1
InChIKey: PBQRRRNLLBVHCJ-OTWHNJEPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2a formation after 20 mins by Ellman's method
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 404.33, ALogP 4.77, HBA 4, HBD 1, PSA 53.25, QED 0.75
Compound (SMILES): CCSC[C@@H]1C[C@](O)(c2ccccc2)[C@@H](c2ccccc2)[C@H](c2ccccc2)O1
InChIKey: UPTSZZUOIGQJNC-CQJMVLFOSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2a formation after 20 mins by Ellman's method
Measurement: IC50 = 13880 nM (pChEMBL 4.860000133514404)
Descriptors: MW 404.58, ALogP 5.94, HBA 3, HBD 1, PSA 29.46, QED 0.55
Compound (SMILES): N#CSC[C@@H]1C[C@](O)(c2ccccc2)[C@@H](c2ccccc2)[C@H](c2ccccc2)O1
InChIKey: ASFZJMRECGOZIJ-QORCZRPOSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2a formation after 20 mins by Ellman's method
Measurement: IC50 = 63990 nM (pChEMBL 4.190000057220459)
Descriptors: MW 401.53, ALogP 5.4, HBA 4, HBD 1, PSA 53.25, QED 0.58
Compound (SMILES): CCSC[C@@H]1C[C@](O)(c2ccccc2)[C@@H](c2ccccc2)[C@H](c2ccc(F)cc2)O1
InChIKey: FSXDGPMVZPSKCM-CQJMVLFOSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2a formation after 20 mins by Ellman's method
Measurement: IC50 = 46990 nM (pChEMBL 4.329999923706055)
Descriptors: MW 422.57, ALogP 6.08, HBA 3, HBD 1, PSA 29.46, QED 0.52
Compound (SMILES): N#CSC[C@@H]1C[C@](O)(c2ccccc2)[C@@H](c2ccccc2)[C@H](c2ccc(F)cc2)O1
InChIKey: LKLSPOXUXUIYBW-QORCZRPOSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2a formation after 20 mins by Ellman's method
Measurement: IC50 = 28850 nM (pChEMBL 4.539999961853027)
Descriptors: MW 419.52, ALogP 5.54, HBA 4, HBD 1, PSA 53.25, QED 0.55
Compound (SMILES): CCN1CCC[C@@H](n2c(Cc3ccccc3)nc(C)c2-c2cccc(/C=C/C(=O)NO)c2)C1
InChIKey: HBXWERWUFYJAFL-DKUDOZJNSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 444.58, ALogP 4.62, HBA 5, HBD 2, PSA 70.39, QED 0.32
Compound (SMILES): Nc1ccc(-c2nccs2)cc1NC(=O)c1ccccc1
InChIKey: FHTINQMYYLCTSM-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 preincubated for 1 hr with substrate by protease coupled end-point assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 295.37, ALogP 3.64, HBA 4, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): C=Cc1ccc(-c2ccc(N)c(NC(=O)c3ccccc3)c2)cc1
InChIKey: GUBGWFHGNFMNFP-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 preincubated for 1 hr with substrate by protease coupled end-point assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 314.39, ALogP 4.83, HBA 2, HBD 2, PSA 55.12, QED 0.68
Compound (SMILES): Nc1ccc(-c2cc3ccccc3s2)cc1NC(=O)c1ccccc1
InChIKey: WTHSADGCIQFDMQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 preincubated for 1 hr with substrate by protease coupled end-point assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 344.44, ALogP 5.4, HBA 3, HBD 2, PSA 55.12, QED 0.49
Compound (SMILES): CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: COWWROCHWNGJHQ-OPKBHZIBSA-J
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in human 1321N1 cells assessed as inhibition of UDP-glucose-induced [35S]GTPgammaS binding after 30 mins by rapid filtration assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 776.37, ALogP 2.85, HBA 15, HBD 7, PSA 255.91, QED 0.05
Compound (SMILES): CNc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1.N.N
InChIKey: GAQWEBYIOMWWHZ-ZJWYQBPBSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.23, ALogP -0.26, HBA 10, HBD 5, PSA 198.38, QED 0.36
Compound (SMILES): CC(C)[C@@H]1CCC(=O)N(C2CCCCC2)CCc2cccc(c2)Oc2ccc3c(c2)CN1C(N)=N3
InChIKey: SQPMZLUNHQTZMU-MHZLTWQESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 474.65, ALogP 5.76, HBA 5, HBD 1, PSA 71.16, QED 0.6
Compound (SMILES): NC1=Nc2ccc3cc2CN1[C@H](C1CCCCC1)CCC(=O)N(C1CCOCC1)CCc1cccc(c1)O3
InChIKey: PROUJCWGYDRETF-LJAQVGFWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta (1-40) production
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 516.69, ALogP 5.53, HBA 6, HBD 1, PSA 80.39, QED 0.57
Compound (SMILES): CC(C)[C@@H]1CCC(=O)N(C2CCOCC2)CCc2cccc(c2)Oc2ccc3c(c2)CN1C(N)=N3
InChIKey: CZQZNFXHNVMBQY-SANMLTNESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta (1-40) production
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 476.62, ALogP 4.61, HBA 6, HBD 1, PSA 80.39, QED 0.68
Compound (SMILES): NC1=Nc2ccc3cc2CN1[C@H](C1CCCCC1)CCC(=O)N([C@H]1CC[C@@H](C(=O)O)CC1)CCc1cccc(c1)O3
InChIKey: ZNEWKHBAQIYKKP-KIBIPHAFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta (1-40) production
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 558.72, ALogP 6, HBA 6, HBD 2, PSA 108.46, QED 0.48
Compound (SMILES): NC1=Nc2ccc3cc2CN1[C@H](C1CCCCC1)CCC(=O)N([C@H]1CC[C@H](C(=O)O)CC1)CCc1cccc(c1)O3
InChIKey: ZNEWKHBAQIYKKP-QECWJDIYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta (1-40) production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 558.72, ALogP 6, HBA 6, HBD 2, PSA 108.46, QED 0.48
Compound (SMILES): CCOC(=O)C1(C(C)=O)Cc2ccc([C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)cc2C1
InChIKey: MHEQZALMUWNYOD-RECUOTGHSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Transactivation of human ERbeta expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 34.59 nM (pChEMBL 7.460000038146973)
Descriptors: MW 502.65, ALogP 5.37, HBA 5, HBD 2, PSA 83.83, QED 0.43
Compound (SMILES): CCOC(=O)C1(C#N)Cc2ccc([C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)cc2C1
InChIKey: VHDBCHPCPSSSIK-IXMNQFGQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transactivation of human ERalpha expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 6.92 nM (pChEMBL 8.15999984741211)
Descriptors: MW 485.62, ALogP 5.31, HBA 5, HBD 2, PSA 90.55, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N2Cc3ccc([C@]4(O)CC[C@H]5[C@@H]6CCc7cc(O)ccc7[C@H]6CC[C@@]54C)cc3C2)cc1
InChIKey: UVDRINLTAKNYIE-UZGUBXJASA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Transactivation of human ERbeta expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 242.1 nM (pChEMBL 6.619999885559082)
Descriptors: MW 543.73, ALogP 6.15, HBA 4, HBD 2, PSA 77.84, QED 0.42
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1ccc2c(c1)COC2
InChIKey: JWBDNWNLHQUHKB-PUHDZGQXSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 76.38 nM (pChEMBL 7.119999885559082)
Descriptors: MW 390.52, ALogP 5.17, HBA 3, HBD 2, PSA 49.69, QED 0.71
Compound (SMILES): CCSC[C@@H]1C[C@](O)(c2ccccc2)[C@@H](c2ccccc2)[C@H](c2ccc(Cl)cc2)O1
InChIKey: SSSTXMLNHBBEBR-CQJMVLFOSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2a formation after 20 mins by Ellman's method
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 439.02, ALogP 6.59, HBA 3, HBD 1, PSA 29.46, QED 0.47
Compound (SMILES): N#CSC[C@@H]1C[C@](O)(c2ccccc2)[C@@H](c2ccccc2)[C@H](c2ccc(Cl)cc2)O1
InChIKey: XTFRSVRWDKFVGA-QORCZRPOSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2a formation after 20 mins by Ellman's method
Measurement: IC50 = 28650 nM (pChEMBL 4.539999961853027)
Descriptors: MW 435.98, ALogP 6.06, HBA 4, HBD 1, PSA 53.25, QED 0.49
Compound (SMILES): CCSC[C@@H]1C[C@](O)(c2ccccc2)[C@@H](c2ccccc2)[C@H](c2ccc(Br)cc2)O1
InChIKey: GJKDCSBFEHBUOJ-CQJMVLFOSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2a formation after 20 mins by Ellman's method
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 483.47, ALogP 6.7, HBA 3, HBD 1, PSA 29.46, QED 0.42
Compound (SMILES): N#CSC[C@@H]1C[C@](O)(c2ccccc2)[C@@H](c2ccccc2)[C@H](c2ccc(Br)cc2)O1
InChIKey: VAARSVSQTNZNIE-QORCZRPOSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as inhibition of PGF2a formation after 20 mins by Ellman's method
Measurement: IC50 = 12960 nM (pChEMBL 4.889999866485596)
Descriptors: MW 480.43, ALogP 6.16, HBA 4, HBD 1, PSA 53.25, QED 0.44
Compound (SMILES): Nc1ccc(-c2ccoc2)cc1NC(=O)c1ccccc1
InChIKey: MHJRDSWPLXKJLI-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 preincubated for 1 hr with substrate by protease coupled end-point assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 278.31, ALogP 3.78, HBA 3, HBD 2, PSA 68.26, QED 0.72
Compound (SMILES): Nc1ccc(-c2ccncc2)cc1NC(=O)c1ccccc1
InChIKey: HVVKXFHTJQLADE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 preincubated for 1 hr with substrate by protease coupled end-point assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 289.34, ALogP 3.58, HBA 3, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): COc1ccc(-c2ccc(N)c(NC(=O)c3ccccc3)c2)cc1
InChIKey: YOKIWEOZLFOUFK-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 preincubated for 1 hr with substrate by protease coupled end-point assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 318.38, ALogP 4.2, HBA 3, HBD 2, PSA 64.35, QED 0.71
Compound (SMILES): CC(=O)c1ccc(-c2ccc(N)c(NC(=O)c3ccccc3)c2)cc1
InChIKey: NWHQDZJUELCUHQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 preincubated for 1 hr with substrate by protease coupled end-point assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 330.39, ALogP 4.39, HBA 3, HBD 2, PSA 72.19, QED 0.55
Compound (SMILES): Nc1ccc(-c2ccco2)cc1NC(=O)c1ccccc1
InChIKey: POPIQEQSLAJUGU-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 preincubated for 1 hr with substrate by protease coupled end-point assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 278.31, ALogP 3.78, HBA 3, HBD 2, PSA 68.26, QED 0.72
Compound (SMILES): Cc1cccc(-c2ccc(N)c(NC(=O)c3ccccc3)c2)c1
InChIKey: VPXVDXWJQKJAAI-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 preincubated for 1 hr with substrate by protease coupled end-point assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 302.38, ALogP 4.5, HBA 2, HBD 2, PSA 55.12, QED 0.7
Compound (SMILES): NC1=Nc2cc(F)c3cc2CN1[C@H](C1CCCCC1)CCC(=O)N(C1CCCCC1)CCc1cccc(c1)O3
InChIKey: MEJGMIGRSQIMGB-LJAQVGFWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta (1-40) production
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 532.7, ALogP 6.83, HBA 5, HBD 1, PSA 71.16, QED 0.46
Compound (SMILES): COc1cc2c3cc1Oc1cccc(c1)CCN(C1CCCCC1)C(=O)CC[C@@H](C1CCCCC1)N(C3)C(N)=N2
InChIKey: XGXJBGSGDARAGO-LJAQVGFWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta (1-40) production
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 544.74, ALogP 6.7, HBA 6, HBD 1, PSA 80.39, QED 0.47
Compound (SMILES): NC1=Nc2cnc3cc2CN1[C@H](C1CCCCC1)CCC(=O)N(C1CCCCC1)CCc1cccc(c1)O3
InChIKey: YEMBMUVUIMRSES-NDEPHWFRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta (1-40) production
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 515.7, ALogP 6.08, HBA 6, HBD 1, PSA 84.05, QED 0.52
Compound (SMILES): c1ccc(CCc2cc3c(Nc4ccc5[nH]ccc5c4)ncnc3[nH]2)cc1
InChIKey: PWLPHODRHOUKAZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 353.43, ALogP 4.97, HBA 3, HBD 3, PSA 69.39, QED 0.42
Compound (SMILES): O=C1/C(=C\c2cccnc2)C(c2ccc(OC(F)(F)F)cc2)n2cccc21
InChIKey: NUADOLYUKJMRKY-WJDWOHSUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 370.33, ALogP 4.65, HBA 4, HBD 0, PSA 44.12, QED 0.63
Compound (SMILES): Nc1ccc(-c2csc3ccccc23)cc1NC(=O)c1ccccc1
InChIKey: UZTXVFZGOPINMD-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 preincubated for 1 hr with substrate by protease coupled end-point assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 344.44, ALogP 5.4, HBA 3, HBD 2, PSA 55.12, QED 0.49
Compound (SMILES): CC(=O)c1cccc(-c2ccc(N)c(NC(=O)c3ccccc3)c2)c1
InChIKey: CJDOOJYNFYUEAC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 preincubated for 1 hr with substrate by protease coupled end-point assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 330.39, ALogP 4.39, HBA 3, HBD 2, PSA 72.19, QED 0.55
Compound (SMILES): COc1cccc(-c2ccc(N)c(NC(=O)c3ccccc3)c2)c1
InChIKey: YILNPZMVPAGFAT-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 preincubated for 1 hr with substrate by protease coupled end-point assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 318.38, ALogP 4.2, HBA 3, HBD 2, PSA 64.35, QED 0.71
Compound (SMILES): Nc1ccc(-c2ccc(Br)cc2)cc1NC(=O)c1ccccc1
InChIKey: MPUICDSEVNEGIC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 preincubated for 1 hr with substrate by protease coupled end-point assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 367.25, ALogP 4.95, HBA 2, HBD 2, PSA 55.12, QED 0.64
Compound (SMILES): CNc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O
InChIKey: ZDACFCFMMWTLTA-STBZDDNXSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using ERK2 as substrate after 40 mins in presence of 100 uM ATP by ELISA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 375.42, ALogP 1.88, HBA 7, HBD 4, PSA 116.09, QED 0.55
Compound (SMILES): CCNc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O
InChIKey: MWUFVYLAWAXDHQ-HMNLTAHHSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) phosphorylation by [gamma-33P]-ATP assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 389.45, ALogP 2.27, HBA 7, HBD 4, PSA 116.09, QED 0.57
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccccn1)C[C@H]2c1ccc(C#N)cc1
InChIKey: OERBTZBYLXYWQC-SQJMNOBHSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated adhesion of human T cells to ICAM1-expressing HUVEC by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 492.37, ALogP 4.7, HBA 5, HBD 0, PSA 80.54, QED 0.5
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(C#N)cn1)C[C@H]2c1ccc(C#N)cc1
InChIKey: DRNHEYGHOPJSOW-BKMJKUGQSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated adhesion of human T cells to ICAM1-expressing HUVEC by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 517.38, ALogP 4.57, HBA 6, HBD 0, PSA 104.33, QED 0.47
Compound (SMILES): O=c1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: OVSQVDMCBVZWGM-DHALZPNHSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of NOX4 expressed in HEK293 FS cells assessed as H2O2 production by H2O2/Tyr/LPO assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 464.38, ALogP -0.54, HBA 12, HBD 8, PSA 210.51, QED 0.23
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(N)scc12
InChIKey: ZNIHIXSCVLASQI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 1460 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 349.8, ALogP 2.86, HBA 7, HBD 1, PSA 87.21, QED 0.73
Compound (SMILES): Nc1ccc(-c2cc3ccccc3o2)cc1NC(=O)c1ccccc1
InChIKey: ABLQYLIPCDUOQX-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 preincubated for 1 hr with substrate by protease coupled end-point assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 328.37, ALogP 4.93, HBA 3, HBD 2, PSA 68.26, QED 0.52
Compound (SMILES): Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)c1ccccc1
InChIKey: LKRDHRWKHHRCOQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 preincubated for 1 hr with substrate by protease coupled end-point assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 306.34, ALogP 4.33, HBA 2, HBD 2, PSA 55.12, QED 0.71
Compound (SMILES): Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1NC(=O)c1ccccc1
InChIKey: SXNSPGPBTATFRJ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 preincubated for 1 hr with substrate by protease coupled end-point assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.35, ALogP 5.21, HBA 2, HBD 2, PSA 55.12, QED 0.63
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(C#N)nc1)C[C@H]2c1ccc(C#N)cc1
InChIKey: GUCBJWWAPXRWIV-JYFHCDHNSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated human T cell proliferation assessed as [3H]thymidine uptake after 4 days by mixed lymphocyte reaction assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 517.38, ALogP 4.57, HBA 6, HBD 0, PSA 104.33, QED 0.47
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(C(=O)O)cn1)C[C@H]2c1ccc(C#N)cc1
InChIKey: LILGMDXLRPEBNH-HFZDXXHNSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated human T cell proliferation assessed as [3H]thymidine uptake after 4 days by mixed lymphocyte reaction assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 536.38, ALogP 4.4, HBA 6, HBD 1, PSA 117.84, QED 0.49
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(-c3nnn[nH]3)cn1)C[C@H]2c1ccc(C#N)cc1
InChIKey: PMZWNDSIHRPMEQ-HFZDXXHNSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated human T cell proliferation assessed as [3H]thymidine uptake after 4 days by mixed lymphocyte reaction assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 560.41, ALogP 3.88, HBA 8, HBD 1, PSA 135, QED 0.37
Compound (SMILES): CCCCCC[C@@H]1CN(c2ccccc2)C(=O)O1
InChIKey: VSVXANNIGPUQAD-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by LIPR assay
Measurement: EC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 247.34, ALogP 3.98, HBA 2, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(OC[C@@H]2CN(c3cccc(C#N)c3)C(=O)O2)cc1
InChIKey: YFJUDGZIRPWFBS-IBGZPJMESA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by LIPR assay
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 350.42, ALogP 4.26, HBA 4, HBD 0, PSA 62.56, QED 0.83
Compound (SMILES): O=[N+]([O-])c1ccc(CCn2ccnc2)cc1
InChIKey: HCPMKJOVCNZGSD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 217.23, ALogP 2.03, HBA 4, HBD 0, PSA 60.96, QED 0.58
Compound (SMILES): COc1ccc(-c2ccc(-c3cccc(O)c3)cc2)cn1
InChIKey: JEDOKEGGMJNKGY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Displacement of [3H]estradiol from human placental 17beta-HSD2
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 277.32, ALogP 4.13, HBA 3, HBD 1, PSA 42.35, QED 0.78
Compound (SMILES): O=C(/C=C/c1cccc(-c2nc3ccccc3[nH]2)c1)NO
InChIKey: ZDHGLVMTPWCPNI-CMDGGOBGSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 279.3, ALogP 2.75, HBA 3, HBD 3, PSA 78.01, QED 0.39
Compound (SMILES): Cn1c(-c2cccc(/C=C/C(=O)NO)c2)nc2ccccc21
InChIKey: RWDIFWLNAIKKCY-MDZDMXLPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 293.33, ALogP 2.76, HBA 4, HBD 2, PSA 67.15, QED 0.44
Compound (SMILES): NC(=O)c1nn(CC(F)(F)F)c2c1CCc1cnc(Nc3ccccc3)nc1-2
InChIKey: HWASNOYCCGHVQF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 388.35, ALogP 2.84, HBA 6, HBD 2, PSA 98.72, QED 0.72
Compound (SMILES): NC(=O)c1nn(-c2ccccc2)c2c1CCc1cnc(Nc3ccccc3)nc1-2
InChIKey: KGLRLXMTNCPNET-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.43, ALogP 3.27, HBA 6, HBD 2, PSA 98.72, QED 0.56
Compound (SMILES): NC(=O)c1n[nH]c2c1CCc1cnc(Nc3ccccc3)nc1-2
InChIKey: ZYQXOZKYXADECC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 306.33, ALogP 1.81, HBA 5, HBD 3, PSA 109.58, QED 0.68
Compound (SMILES): NC(=O)c1nn(C2CCCCC2)c2c1CCc1cnc(Nc3ccccc3)nc1-2
InChIKey: UUINGAOFFFDPBY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 388.48, ALogP 3.79, HBA 6, HBD 2, PSA 98.72, QED 0.71
Compound (SMILES): CC(C)n1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3)ncc1CC2
InChIKey: OQCYIOKKFGCDSR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 1392 nM (pChEMBL 5.860000133514404)
Descriptors: MW 348.41, ALogP 2.86, HBA 6, HBD 2, PSA 98.72, QED 0.76
Compound (SMILES): CCN1CCN(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1
InChIKey: BRXYAENMEBTBTN-HSZRJFAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 assessed as dealkylation of 7-benzyloxy-4-trifluoromethylcoumarin
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 507.04, ALogP 4.17, HBA 6, HBD 4, PSA 100.28, QED 0.3
Compound (SMILES): CC(=O)N1CCN(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1
InChIKey: QIEKBURWQYYQLT-HSZRJFAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 assessed as dealkylation of 7-benzyloxy-4-trifluoromethylcoumarin
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 521.02, ALogP 3.69, HBA 6, HBD 4, PSA 117.35, QED 0.31
Compound (SMILES): COCC(=O)N1CCN(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1
InChIKey: UXGODHMBZZMTNL-HSZRJFAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 assessed as dealkylation of 7-benzyloxy-4-trifluoromethylcoumarin
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 551.05, ALogP 3.32, HBA 7, HBD 4, PSA 126.58, QED 0.26
Compound (SMILES): Cc1cccc(Nc2nc(N3CCNCC3)nc3c(C)nn(CCOCC(F)(F)F)c23)n1
InChIKey: IVAPPJUVOQYBHT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed by patch clam electrophysiology assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 450.47, ALogP 2.57, HBA 9, HBD 2, PSA 93.02, QED 0.53