lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=S)c1ccc(C(=O)NCCC2CCN(c3ncnc4cc(C(N)=O)sc34)CC2)s1
InChIKey: KZYJYQLNHZCLDV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT2 (unknown origin)
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 502.69, ALogP 3.17, HBA 8, HBD 3, PSA 113.24, QED 0.41
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CN(CCC)CCc2c(C)[nH]c3ccccc23)cc1
InChIKey: KTZIQKOPTPCBGT-CCEZHUSRSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Boc-Lys (acetyl)-AMC as flurogenic substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 432.61, ALogP 4.98, HBA 3, HBD 3, PSA 60.16, QED 0.21
Compound (SMILES): CC(=O)[C@@H]1C[C@H]2CN1c1nc(nc3c1oc1ccccc13)CCOCCCC(=O)N1CC[C@@H]([C@@H](C)C1)n1c(nc3cc(Cl)ccc31)O2
InChIKey: MYZXGPHMLLRDAN-TZOBERNZSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP-1 cells using cGAMP as substrate incubated for 18 hrs by Lucia luciferase reporter based counter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 657.17, ALogP 5.76, HBA 10, HBD 0, PSA 115.82, QED 0.22
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(-c5cc(F)nc(F)c5)c4=O)CC[C@@H]32)C1
InChIKey: GHAOOCHLXKWFCW-FRIXSPHFSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.62, ALogP 4.3, HBA 7, HBD 1, PSA 90.01, QED 0.61
Compound (SMILES): N#CCc1ccc(-c2ccc(CC(=O)O)cc2)cc1C(F)(F)F
InChIKey: WGTRVGNITUCJLT-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human RXR beta transfected in HEK293T cells assessed as transfection efficiency incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 319.28, ALogP 4.07, HBA 2, HBD 1, PSA 61.09, QED 0.92
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: IDHIPMCYCJBLDE-PEAZFSKXSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Binding affinity to biotinylated streptavidin-coated biosensor immobilized recombinant human 15N-labeled SHIP2 Sam domain (1194 to 1258 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by biolayer interferometry
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 1923.35
Compound (SMILES): CCOc1cc(-c2ccc(CC(=O)O)cc2)cc(C(F)(F)F)c1
InChIKey: LLXKACGIZGHPAJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human RXR beta transfected in HEK293T cells assessed as transfection efficiency incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 324.3, ALogP 4.4, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): Cc1ncccc1Nc1ccc2c(c1)CCC1=C3C[C@@H](O)C[C@]3(C)CC[C@]12Cc1ccccc1
InChIKey: DFZYMRBKXQWSTE-SDDUWZMOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR transfected in HEK293 cells cotransfected with genetic response element-luciferase reporter gene assessed as inhibition of progesterone-induced response incubated for 22 hrs by luciferase detection reagent based assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 450.63, ALogP 6.81, HBA 3, HBD 2, PSA 45.15, QED 0.43
Compound (SMILES): CC(C)Oc1ccc(-c2ncc(CNc3ccnc(C(F)(F)F)c3)s2)cc1Cl
InChIKey: GQVXDNRONWTUJQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 427.88, ALogP 6.28, HBA 5, HBD 1, PSA 47.04, QED 0.5
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CCCC1
InChIKey: NDQYSDBXPKTXCY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) using MCH peptide as substrate assessed as decrease in Ca2+ influx incubated for 140 mins by FLIPR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 434.54, ALogP 4.36, HBA 5, HBD 0, PSA 51.24, QED 0.59
Compound (SMILES): C[C@H]1CN2CC[C@@H]1n1c(nc3ccccc31)O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1cc(Cl)ccc13)C(F)(F)CCCOCC2=O
InChIKey: URARPPGCMARVNX-PMYHVQSLSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP-1 cells using cGAMP as substrate incubated for 18 hrs by Lucia luciferase reporter based counter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 695.12, ALogP 5.8, HBA 10, HBD 1, PSA 136.05, QED 0.23
Compound (SMILES): CCCCN(CCc1c(C)[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)NNCCC)cc1
InChIKey: KJMLCCAFCJEZFN-FOCLMDBBSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-Lys (acetyl)-AMC as flurogenic substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 1629 nM (pChEMBL 5.789999961853027)
Descriptors: MW 446.64, ALogP 5.37, HBA 3, HBD 3, PSA 60.16, QED 0.19
Compound (SMILES): CCCNNC(=O)c1ccc(S(=O)(=O)n2ccc3cc(OC)ccc32)cc1
InChIKey: AIUPOKYBQOXKTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor extracted from CHO-K1 cell membrane assessed as inhibition constant incubated for 1 hr by Microbeta plate reader analysis
Measurement: Ki = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 387.46, ALogP 2.53, HBA 6, HBD 2, PSA 89.43, QED 0.48
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(C(F)(F)F)cc2OCc2ccccc2)cc1
InChIKey: HJVIKDDOYTVVEJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human RXR beta transfected in HEK293T cells assessed as transfection efficiency incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 386.37, ALogP 5.58, HBA 2, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(OCCCCCC(=O)NO)cc2)cc(OC)c1OC
InChIKey: WUIRYYSEWMNWIP-MDWZMJQESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 by colorimetric ELISA assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 443.5, ALogP 4.05, HBA 7, HBD 2, PSA 103.32, QED 0.16
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccc(OCCNC(C)C)nn12
InChIKey: FWEAPVSZAHZTHG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human wild type RET kinase using RRRRRRRRRRRVYSTDYYRLFNPS as substrate in presence of [gamma33P]-ATP and 10 uM ATP by radiometric HotSpot assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 633.72, ALogP 4.83, HBA 8, HBD 2, PSA 87.03, QED 0.2
Compound (SMILES): COc1cc(CN2[C@H]3c4ccccc4OC[C@H]3CN2C(=O)C2CCCCC2)cc(OC)c1
InChIKey: UIMLCHHUJFOQBT-CJFMBICVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 436.55, ALogP 4.59, HBA 5, HBD 0, PSA 51.24, QED 0.69
Compound (SMILES): Cn1c(=O)oc2cc(CCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)ccc21
InChIKey: BZEKHCOVJMKBRW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin)
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 420.47, ALogP 2.34, HBA 7, HBD 1, PSA 97.85, QED 0.53
Compound (SMILES): O=C1CCC(N2Cc3c(cccc3[C@@H]3C[C@]3(C(=O)OCC(Cl)(Cl)Cl)c3ccc(Br)cc3)C2=O)C(=O)N1
InChIKey: BCRNBNKOOHGSPY-GZODMWGESA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of ePL tagged GSPT1 degradation in human DF15 cells incubated for 60 mins by luminescence reader assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 614.71, ALogP 4.55, HBA 5, HBD 1, PSA 92.78, QED 0.3
Compound (SMILES): COc1ccc2cc(-c3ccc4c(c3)OCO4)ncc2c1O
InChIKey: SKECQGFEGAUWSD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma induced human HeLa cells using L-tryptophan as substrate incubated for 24 hrs by absorbance based microplate analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.29, ALogP 3.34, HBA 5, HBD 1, PSA 60.81, QED 0.79
Compound (SMILES): CC(C)=CCc1c(O)ccc2c1OC(c1ccc(O)cc1)CC2=O
InChIKey: KYFBXCHUXFKMGQ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 324.38, ALogP 4.31, HBA 4, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): O=C1CCC(N2Cc3cccc([C@H]4C[C@@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)c3C2=O)C(=O)N1
InChIKey: YEKKEZIYLYXSAP-UOZFTJLZSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of ePL tagged GSPT1 degradation in human DF15 cells incubated for 60 mins by luminescence reader assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 614.71, ALogP 4.55, HBA 5, HBD 1, PSA 92.78, QED 0.3
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2Cc2cccnc2)cc1COc1c(C)cccc1C
InChIKey: ODFGSMOTQLYMHU-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Agonist activity at FSHR (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 479.58, ALogP 6.05, HBA 5, HBD 1, PSA 63.69, QED 0.35
Compound (SMILES): Cl.c1ccc2c(c1)nnn2CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: UFMLXCNESJKXFY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from recombinant human alpha 1B adrenoceptor extracted from CHO cell membrane incubated for 60 mins by radioligand binding assay
Measurement: Ki = 0.086 nM (pChEMBL 10.069999694824219)
Descriptors: MW 392.53, ALogP 3.64, HBA 7, HBD 0, PSA 50.08, QED 0.47
Compound (SMILES): Cn1ccc(C(=O)N2C[C@@H]3CCc4cc(F)ccc4[C@@H]3N2Cc2cccc(-c3ncccn3)c2)n1
InChIKey: JPORFXWIBQIBLN-SQJMNOBHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 468.54, ALogP 4.19, HBA 6, HBD 0, PSA 67.15, QED 0.45
Compound (SMILES): CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(NCCCCCCC(=O)NO)n2)s1
InChIKey: WQXODHHFTYPTME-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type BRAF (unknown origin)
Measurement: IC50 = 1.71 nM (pChEMBL 8.770000457763672)
Descriptors: MW 662.76, ALogP 6.65, HBA 9, HBD 4, PSA 146.2, QED 0.07
Compound (SMILES): CN(C(=O)Nc1ccc(F)c(Cl)c1)C1CCCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIKey: PTTWQPVEJMXILW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 435.83, ALogP 5.14, HBA 2, HBD 2, PSA 65.2, QED 0.59
Compound (SMILES): O=C1CCC(N2Cc3cccc(C4=C[C@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)c3C2=O)C(=O)N1
InChIKey: STQBVRVNAOULKH-LUTIACGYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of ePL tagged GSPT1 degradation in human DF15 cells incubated for 60 mins by luminescence reader assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 612.69, ALogP 4.46, HBA 5, HBD 1, PSA 92.78, QED 0.31
Compound (SMILES): O=C1CCC(N2C(=O)c3ccc(C4=C[C@@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)cc3C2=O)C(=O)N1
InChIKey: ITKMEHIIJSOLLY-VCUSLETLSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of ePL tagged GSPT1 degradation in human DF15 cells incubated for 60 mins by luminescence reader assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 626.67, ALogP 4.1, HBA 6, HBD 1, PSA 109.85, QED 0.3
Compound (SMILES): COc1ccc2cc(-c3ccc(C(=O)Nc4ccccc4)cc3)ncc2c1O
InChIKey: WVYVNBUVIYZVNA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma induced human HeLa cells using L-tryptophan as substrate incubated for 24 hrs by absorbance based microplate analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.41, ALogP 4.87, HBA 4, HBD 2, PSA 71.45, QED 0.54
Compound (SMILES): COc1ccc2cc(-c3ccccc3)ncc2c1OC
InChIKey: MNJCTXIKSFCWJW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma induced human HeLa cells using L-tryptophan as substrate incubated for 24 hrs by absorbance based microplate analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.31, ALogP 3.92, HBA 3, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): COc1cccc(F)c1-c1nc(C(=O)Nc2cc(F)ccc2N2CCC(NS(N)(=O)=O)CC2)cn2ccnc12
InChIKey: RIAYACGATFTEMH-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of N-terminal recombinant mouse ENPP2 (1 to 50 residues) extracted from HEK293F cells using p-Nph-5'-TMP as substrate by absorbance based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 557.58, ALogP 2.7, HBA 8, HBD 3, PSA 143.95, QED 0.32
Compound (SMILES): O=C1CCC(N2C(=O)c3ccc([C@H]4C[C@@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)cc3C2=O)C(=O)N1
InChIKey: UNLJYDQMMAMQCI-UOZFTJLZSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of ePL tagged GSPT1 degradation in human DF15 cells incubated for 60 mins by luminescence reader assay
Measurement: EC50 > 3100 nM (pChEMBL 5.508999824523926)
Descriptors: MW 628.69, ALogP 4.19, HBA 6, HBD 1, PSA 109.85, QED 0.3
Compound (SMILES): CN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIKey: ZOGVHAJBIUZCJV-QGZVFWFLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 437.81, ALogP 4.33, HBA 3, HBD 2, PSA 74.43, QED 0.63
Compound (SMILES): O=C(CCCCCCNc1nccc(-c2sc(-c3ccccc3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1)NO
InChIKey: ZBUVKZFJRCJJKF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type BRAF (unknown origin)
Measurement: IC50 = 1.71 nM (pChEMBL 8.770000457763672)
Descriptors: MW 682.75, ALogP 7.02, HBA 9, HBD 4, PSA 146.2, QED 0.06
Compound (SMILES): COc1cc(Nc2nc(N3CCN(c4ncc(C(=O)NO)cn4)CC3)ncc2Cl)cc(OC)c1
InChIKey: UWNMQSXTDFGZFL-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) measured after 30 mins by fluorescence based assay
Measurement: IC50 = 2548 nM (pChEMBL 5.590000152587891)
Descriptors: MW 486.92, ALogP 2.13, HBA 11, HBD 3, PSA 137.86, QED 0.33
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCc4ccc5c(c4)CC(=O)N5)CC3)ccc2o1
InChIKey: KADXEGVFWOSNCE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 404.47, ALogP 2.39, HBA 5, HBD 2, PSA 91.81, QED 0.68
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc(-c2ccc3ncn(Cc4c(Cl)cccc4Cl)c3c2)[nH]n1)NO
InChIKey: QDZSPZAGUMSAMI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 0.142 nM (pChEMBL 9.850000381469727)
Descriptors: MW 529.43, ALogP 5.57, HBA 6, HBD 4, PSA 124.93, QED 0.11
Compound (SMILES): O=C1CCC(N2Cc3cc(C4=C[C@@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)ccc3C2=O)C(=O)N1
InChIKey: MFIRTWGENGZXDW-JKSFWZLDSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of ePL tagged GSPT1 degradation in human DF15 cells incubated for 60 mins by luminescence reader assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 612.69, ALogP 4.46, HBA 5, HBD 1, PSA 92.78, QED 0.31
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2ccn(-c3ccccc3)n2)c1
InChIKey: AHSULABMWQXHMG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 413.49, ALogP 3.02, HBA 7, HBD 0, PSA 72.08, QED 0.5
Compound (SMILES): O=C1CCC(N2Cc3cc(C4=C[C@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)ccc3C2=O)C(=O)N1
InChIKey: MFIRTWGENGZXDW-WIIYFNMSSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of ePL tagged GSPT1 degradation in human DF15 cells incubated for 60 mins by luminescence reader assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 612.69, ALogP 4.46, HBA 5, HBD 1, PSA 92.78, QED 0.31
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCc4cc5c(cc4F)NC(=O)C5)CC3)ccc2o1
InChIKey: SUIGBMXFUXYLGX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 422.46, ALogP 2.53, HBA 5, HBD 2, PSA 91.81, QED 0.66
Compound (SMILES): Cc1cc(C(=O)Nc2cc(NC(=O)c3ccnc4ccccc34)cc(C(F)(F)F)c2)nn1C
InChIKey: CNEQKRIGZKMAPX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inhibition of ROR-alpha (unknown origin) expressed in HEK293T cells co-transfected with RL/Gal4-VP16 incubated for 16 hrs by Dual-Glo Luciferase assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 453.42, ALogP 4.8, HBA 5, HBD 2, PSA 88.91, QED 0.46
Compound (SMILES): COc1ccc2cc(-c3ccc(NS(=O)(=O)C(F)(F)F)cc3)ncc2c1O
InChIKey: PAIIADUHWREBDV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma induced human HeLa cells using L-tryptophan as substrate incubated for 24 hrs by absorbance based microplate analysis
Measurement: IC50 = 9290 nM (pChEMBL 5.03000020980835)
Descriptors: MW 398.36, ALogP 3.88, HBA 5, HBD 2, PSA 88.52, QED 0.7
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCc4ccc5c(c4)CCC(=O)N5)CC3)ccc2o1
InChIKey: ZYMOAEMDLBCCAM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 418.5, ALogP 2.78, HBA 5, HBD 2, PSA 91.81, QED 0.66
Compound (SMILES): COc1cc(-c2ccc(OC(F)F)c3nn(C4CC4)cc23)cc(OC)c1OC
InChIKey: WPXVEZVGSSYCAR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (unknown origin) using FAM-cyclic-3'5'-AMP as substrate incubated for 1 hrs by fluorescence polarization assay
Measurement: IC50 = 65.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 390.39, ALogP 4.67, HBA 6, HBD 0, PSA 54.74, QED 0.59
Compound (SMILES): O=C1CCC(N2Cc3c(cccc3C3=C[C@]3(C(=O)OCC(Cl)(Cl)Cl)c3ccc(Br)cc3)C2=O)C(=O)N1
InChIKey: QJPRNMFEJIIKQS-WIIYFNMSSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of ePL tagged GSPT1 degradation in human DF15 cells incubated for 60 mins by luminescence reader assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 612.69, ALogP 4.46, HBA 5, HBD 1, PSA 92.78, QED 0.31
Compound (SMILES): COc1ccc2cc(-c3ccccc3)ncc2c1O
InChIKey: VMIGWJDSMGUMSC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma induced human HeLa cells using L-tryptophan as substrate incubated for 24 hrs by absorbance based microplate analysis
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 251.28, ALogP 3.62, HBA 3, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): [2H]C([2H])([2H])O[C@H]1CC[C@H](n2c([C@@H]3C[C@H](F)C(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIKey: JLOJBSFFOSCKTK-BXCJWUFQSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 BD1 (unknown origin) by Alphascreen assay
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 538.57, ALogP 6.53, HBA 6, HBD 0, PSA 73.39, QED 0.29
Compound (SMILES): O=C1CN(c2c(O)cc3c(c2F)C[C@H](NCCCC(F)F)CS3)S(=O)(=O)N1
InChIKey: WTMBXPFOFSWPOP-QMMMGPOBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of full length human recombinant PTPN2 by mobility shift assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 425.45, ALogP 1.36, HBA 6, HBD 3, PSA 98.74, QED 0.6
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(/C=C/C(=O)NO)cc2)ccc1O
InChIKey: VNSNXSBINKRROS-KZHHGSSRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 407.42, ALogP 3.17, HBA 6, HBD 3, PSA 112.93, QED 0.25
Compound (SMILES): C[C@]12CC[C@H](OC(=O)CCCCCC(=O)NO)CC1=CCC1C2CC[C@]2(C)C(c3cccnc3)=CCC12
InChIKey: VCDHRHHWIBNNBN-GWLPDBOPSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of CYP17A1 (unknown origin)
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 506.69, ALogP 6.41, HBA 5, HBD 2, PSA 88.52, QED 0.14
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCc4ccc5c(c4)NC(=O)CC5)CC3)ccc2o1
InChIKey: PNWDDBIQRUDOOS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin)
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 418.5, ALogP 2.78, HBA 5, HBD 2, PSA 91.81, QED 0.66
Compound (SMILES): CNc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1
InChIKey: TWJZFXHSPBBPNI-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 507.58, ALogP 2.18, HBA 12, HBD 3, PSA 141.52, QED 0.25
Compound (SMILES): Cc1cc(-c2cc(NC(=O)Cc3ccccc3Cl)cc(C(F)(F)F)c2)ccn1
InChIKey: NSNIVOZSZYSVSU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inhibition of ROR-alpha (unknown origin) expressed in HEK293T cells co-transfected with RL/Gal4-VP16 incubated for 16 hrs by Dual-Glo Luciferase assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 404.82, ALogP 5.91, HBA 2, HBD 1, PSA 41.99, QED 0.59
Compound (SMILES): CNCCOc1ccc(-c2cc(=O)c3cc(OCCCCCC(=O)NO)cc(O)c3o2)cc1
InChIKey: SARXQRPLWDIZLZ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 456.5, ALogP 3.21, HBA 8, HBD 4, PSA 130.26, QED 0.19
Compound (SMILES): CC(=O)Nc1nc2ccc(CCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)cc2s1
InChIKey: SYQBETOPBCDPRQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 463.56, ALogP 3.46, HBA 7, HBD 2, PSA 104.7, QED 0.45
Compound (SMILES): Cc1cc(-n2ncc3ccc([C@]4(C#N)CC45CC5)cc32)nc(C)n1
InChIKey: AKVBERHBEIATDF-LJQANCHMSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: LanthaScreen Assay: The LRRK2 kinase activity reported herein as IC50 values was determined with LanthaScreen technology from Life Technologies Corporation (Carlsbad, Calif.) using GST-tagged truncated human mutant G2019S LRRK2 in the presence of the fluorescein-labeled peptide substrate LRRKtide, also from Life Technologies. The data presented for the Km ATP LanthaScreen Assay represents mean IC50 values based on several test results and may have reasonable deviations depending on the specific conditions and reagents used. Assays were performed in the presence of 134 μM ATP (Km ATP). Upon completion, the assay was stopped and phosphorylated substrate detected with a terbium (Tb)-labeled anti-pERM antibody (cat. no. PV4898). The compound dose response was prepared by diluting a 10 mM stock of compound to a maximum concentration of 9.99 M in 100% dimethylsulfoxide followed by custom fold serial dilution in dimethylsulfoxide nine times. Twenty nanoliters of each dilution was spotted via a Labcyte Echo onto a 384-well black-sided plate (Corning 3575) followed by 15 μl of a 1.25 nM enzyme solution in 1× assay buffer (50 mM Tris pH 8.5, 10 mM MgCl2, 0.01% Brij-35, 1 mM EGTA, 2 mM dithiothreitol, 0.05 mM sodium orthovanadate). Following a 15-minute incubation at room temperature, the kinase reaction was started with the addition of 5 μl of 400 nM fluorescein-labeled LRRKtide peptide substrate and 134 μM ATP solution in 1× assay buffer. The reaction was allowed to progress at ambient temperature for 90 minutes. The reaction was then stopped by the addition of 20 μl of TR-FRET Dilution Buffer (Life Technologies, Carlsbad, Calif.) containing 2 nM Tb-labeled anti-phospho LRRKtide antibody and 10 mM EDTA (Life Technologies, Carlsbad, Calif.). After an incubation of 1 hour at room temperature, the plate was read on an EnVision multimode plate reader (Perkin Elmer, Waltham, Mass.) with an excitation wavelength of 337 nm (Laser) and a reading emission at both 520 and 495 nm. Compound IC50s were interpolated from nonlinear regression best fits of the log of the final compound concentration, plotted as a function of the 520/495-nm emission ratio using Activity base. Abase uses a 4 parameter (4P) logistic fit based on the Levenberg-Marquardt algorithm.
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 315.38, ALogP 3.38, HBA 5, HBD 0, PSA 67.39, QED 0.73
Compound (SMILES): CC(=O)[Se]c1ccccc1C(=O)O
InChIKey: DPMXBHNNOATSAP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 243.12
Compound (SMILES): O=C1CCC(N2Cc3ccc(C4=C[C@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)cc3C2=O)C(=O)N1
InChIKey: NUDMYJFNODNYCD-WIIYFNMSSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of ePL tagged GSPT1 degradation in human DF15 cells incubated for 60 mins by luminescence reader assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 612.69, ALogP 4.46, HBA 5, HBD 1, PSA 92.78, QED 0.31
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(C4=C[C@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)c3C2=O)C(=O)N1
InChIKey: GVMYAADQINSFHD-UCSBTNPJSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of ePL tagged GSPT1 degradation in human DF15 cells incubated for 60 mins by luminescence reader assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 626.67, ALogP 4.1, HBA 6, HBD 1, PSA 109.85, QED 0.3
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCc4ccc5nc(N)sc5c4)CC3)ccc2o1
InChIKey: SRLOZBIANMLHLV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 421.53, ALogP 3.09, HBA 7, HBD 2, PSA 101.62, QED 0.51
Compound (SMILES): CC(=O)Sc1ccccc1C(=O)O
InChIKey: HIHUAMSKWMGUNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 77300 nM (pChEMBL 4.110000133514404)
Descriptors: MW 196.23, ALogP 2.02, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): O=C1CCC(N2Cc3ccc([C@H]4C[C@@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)cc3C2=O)C(=O)N1
InChIKey: HEHYLGHDIMBWTB-WEYXIGNSSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of ePL tagged GSPT1 degradation in human DF15 cells incubated for 60 mins by luminescence reader assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 614.71, ALogP 4.55, HBA 5, HBD 1, PSA 92.78, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccc(OCCN3CCOCC3)nn12
InChIKey: AAQXIFQQTLXRNG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human wild type RET kinase using RRRRRRRRRRRVYSTDYYRLFNPS as substrate in presence of [gamma33P]-ATP and 10 uM ATP by radiometric HotSpot assay
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 661.73, ALogP 4.17, HBA 9, HBD 1, PSA 87.47, QED 0.28
Compound (SMILES): O=C1CCC(N2Cc3cccc(C4=C[C@@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)c3C2=O)C(=O)N1
InChIKey: STQBVRVNAOULKH-VCUSLETLSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of ePL tagged GSPT1 degradation in human DF15 cells incubated for 60 mins by luminescence reader assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 612.69, ALogP 4.46, HBA 5, HBD 1, PSA 92.78, QED 0.31
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc([C@@H]4C[C@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)c3C2=O)C(=O)N1
InChIKey: HIWCSAGDCGSEPU-DZNFTPFFSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of ePL tagged GSPT1 degradation in human DF15 cells incubated for 60 mins by luminescence reader assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 628.69, ALogP 4.19, HBA 6, HBD 1, PSA 109.85, QED 0.3
Compound (SMILES): O=C1CCC(N2Cc3cc([C@H]4C[C@@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)ccc3C2=O)C(=O)N1
InChIKey: PFPPFUYFOLLWSU-WEYXIGNSSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of ePL tagged GSPT1 degradation in human DF15 cells incubated for 60 mins by luminescence reader assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 614.71, ALogP 4.55, HBA 5, HBD 1, PSA 92.78, QED 0.3
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc([C@H]4C[C@@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)c3C2=O)C(=O)N1
InChIKey: HIWCSAGDCGSEPU-NGQILDDCSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of ePL tagged GSPT1 degradation in human DF15 cells incubated for 60 mins by luminescence reader assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 628.69, ALogP 4.19, HBA 6, HBD 1, PSA 109.85, QED 0.3
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1cn(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: CSKBXRHRSWWSNP-UAHYCAMUSA-N
Target: Ephrin type-A receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P29319
Assay: Displacement of biotinylated Fc-tagged ephrin-A1 from recombinant N/C-terminal 6-his tagged mouse EphA3 (Glu21 to His541 residues) preincubated for 1 hr followed by ephrin-A1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 782.97, ALogP 8.76, HBA 6, HBD 3, PSA 125.7, QED 0.17
Compound (SMILES): O=C1CN(c2c(O)cc3ccc(NCC4CC4)cc3c2F)S(=O)(=O)N1
InChIKey: OVVNHIFLGPWASE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 extracted from Escherichia coli BL21 (DE3) by fluorescence based analysis
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 365.39, ALogP 1.69, HBA 5, HBD 3, PSA 98.74, QED 0.77
Compound (SMILES): O=c1ccc2ccc(CCCCCN3CCN(c4cccc5sncc45)CC3)cc2[nH]1
InChIKey: NCRYSYHONVWYKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2AR (unknown origin) by FLIPR assay
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 432.59, ALogP 4.67, HBA 5, HBD 1, PSA 52.23, QED 0.43
Compound (SMILES): Cn1cc(CCCC(=O)Nc2ccc(C(=O)NO)cc2)c2ccccc21
InChIKey: JCFJEAZEVAQWRL-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 351.41, ALogP 3.26, HBA 4, HBD 3, PSA 83.36, QED 0.47
Compound (SMILES): CCCC(CCC)C(=O)N[C@@H](Cc1ccccc1)C(=O)NO
InChIKey: JOZBHORUTQERIO-HNNXBMFYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) incubated for 30 mins by ELISA
Measurement: IC50 = 2.86 nM (pChEMBL 8.539999961853027)
Descriptors: MW 306.41, ALogP 2.44, HBA 3, HBD 3, PSA 78.43, QED 0.48
Compound (SMILES): O=C1CCC(N2Cc3cccc([C@@H]4C[C@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)c3C2=O)C(=O)N1
InChIKey: YEKKEZIYLYXSAP-UAYVXKRGSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of ePL tagged GSPT1 degradation in human DF15 cells incubated for 60 mins by luminescence reader assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 614.71, ALogP 4.55, HBA 5, HBD 1, PSA 92.78, QED 0.3
Compound (SMILES): O=C(CCCCCn1c(=O)c(-c2ccc(Cl)cc2Cl)cc2cnc(NC3CC3)nc21)NO
InChIKey: HKJCMFRABFUAJX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 38.23 nM (pChEMBL 7.420000076293945)
Descriptors: MW 476.36, ALogP 4.41, HBA 7, HBD 3, PSA 109.14, QED 0.24
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCc4ccc5[nH]c(=O)ccc5c4)CC3)ccc2o1
InChIKey: ATTRDTQSDUNOQU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 416.48, ALogP 2.74, HBA 5, HBD 2, PSA 95.57, QED 0.52
Compound (SMILES): COc1ccc2cc(-c3ccc(NS(C)(=O)=O)cc3)ncc2c1O
InChIKey: AUDKZTURAILODR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma induced human HeLa cells using L-tryptophan as substrate incubated for 24 hrs by absorbance based microplate analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 344.39, ALogP 2.99, HBA 5, HBD 2, PSA 88.52, QED 0.76
Compound (SMILES): O=C1CCC(N2Cc3ccc([C@@H]4C[C@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)cc3C2=O)C(=O)N1
InChIKey: HEHYLGHDIMBWTB-GZODMWGESA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of ePL tagged GSPT1 degradation in human DF15 cells incubated for 60 mins by luminescence reader assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 614.71, ALogP 4.55, HBA 5, HBD 1, PSA 92.78, QED 0.3
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(C4=C[C@@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)c3C2=O)C(=O)N1
InChIKey: GVMYAADQINSFHD-FZYLFJGDSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of ePL tagged GSPT1 degradation in human DF15 cells incubated for 60 mins by luminescence reader assay
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 626.67, ALogP 4.1, HBA 6, HBD 1, PSA 109.85, QED 0.3
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)ncc1Cl
InChIKey: GQQBUTCPDHQVTA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 540.02, ALogP 4.76, HBA 8, HBD 6, PSA 157.37, QED 0.1
Compound (SMILES): Cc1cn(-c2cc(NC(=O)Cc3ccccc3Cl)cc(C(F)(F)F)c2)cn1
InChIKey: LKTRQPBMQHSQCD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inhibition of ROR-alpha (unknown origin) expressed in HEK293T cells co-transfected with RL/Gal4-VP16 incubated for 16 hrs by Dual-Glo Luciferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.8, ALogP 5.03, HBA 3, HBD 1, PSA 46.92, QED 0.68
Compound (SMILES): O=C(CSc1nnc(CCn2c3ccccc3c3ccccc32)o1)Nc1ccc(F)cc1
InChIKey: DMCFIMDIRGNKKK-UHFFFAOYSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of hog pancreatic alpha-amylase using soluble starch as substrate assessed as inhibition constant of enzyme-substrate complex preincubated for 10 mins followed by substrate addition and measured after 15 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 63280 nM (pChEMBL 4.199999809265137)
Descriptors: MW 446.51, ALogP 5.29, HBA 6, HBD 1, PSA 72.95, QED 0.34
Compound (SMILES): Nc1nc2c3cc(Br)ccc3nc(-c3ccccc3)n2n1
InChIKey: DAEVVVNWLHLTCV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human recombinant Adenosine A2a receptor assessed as inhibition constant
Measurement: Ki = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 340.18, ALogP 3.29, HBA 5, HBD 1, PSA 69.1, QED 0.58
Compound (SMILES): CCOC(=O)c1c(O)cc(O)c(Cl)c1CC(=O)Nc1cc(O)c(OC)cc1O
InChIKey: RULSXWFZXUOCOD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to recombinant HSP90alpha (unknown origin) assessed as dissociation constant measured for 24 hrs by fluorescence polarization assay
Measurement: Kd = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 411.79, ALogP 2.53, HBA 8, HBD 5, PSA 145.55, QED 0.28
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCc4ccc5ccc(=O)[nH]c5c4)CC3)ccc2o1
InChIKey: KIMNGVBWAHSQCA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 416.48, ALogP 2.74, HBA 5, HBD 2, PSA 95.57, QED 0.52
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1c(C)cc(NC(C)=O)cc1C
InChIKey: BFTSWGYWHRJVNI-UHFFFAOYSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Agonist activity at LHCGR (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 525.61, ALogP 6.21, HBA 6, HBD 2, PSA 93.04, QED 0.28
Compound (SMILES): O=C1CCC(N2Cc3c(cccc3[C@H]3C[C@@]3(C(=O)OCC(Cl)(Cl)Cl)c3ccc(Br)cc3)C2=O)C(=O)N1
InChIKey: BCRNBNKOOHGSPY-WEYXIGNSSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of ePL tagged GSPT1 degradation in human DF15 cells incubated for 60 mins by luminescence reader assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 614.71, ALogP 4.55, HBA 5, HBD 1, PSA 92.78, QED 0.3
Compound (SMILES): C[C@@H]1CN(Cc2ccc(C(=O)NO)cc2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIKey: BWAOKFFQWLQKFA-AUUYWEPGSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 452.52, ALogP 1.83, HBA 8, HBD 3, PSA 125.37, QED 0.4
Compound (SMILES): Nc1ccn(Cc2ccc(-c3cn(CCCCCCC(=O)NO)nn3)cc2)c(=O)n1
InChIKey: KNJMDTIFDRHCQT-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of DNMT1 (unknown origin)
Measurement: IC50 = 6390 nM (pChEMBL 5.190000057220459)
Descriptors: MW 411.47, ALogP 1.59, HBA 9, HBD 3, PSA 140.95, QED 0.26
Compound (SMILES): Cn1cc(-n2ncc3cc(Cl)c(C4CCN(C5COC5)CC4)cc32)cn1
InChIKey: QNTMOHJVKJNXDF-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 in human PBMCs assessed as Ser935 dephosphorylation incubated for 90 mins
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 371.87, ALogP 2.99, HBA 6, HBD 0, PSA 48.11, QED 0.71
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SEWUWQJLDLQQSM-IPVIXKRZSA-N
Target: Ephrin type-A receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P29319
Assay: Displacement of biotinylated Fc-tagged ephrin-A1 from recombinant N/C-terminal 6-his tagged mouse EphA3 (Glu21 to His541 residues) preincubated for 1 hr followed by ephrin-A1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 714.97, ALogP 7.74, HBA 6, HBD 3, PSA 125.7, QED 0.17
Compound (SMILES): CC(C)(O)CCOc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1
InChIKey: KJYRSQLWJMEJNM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 398.41, ALogP 1.41, HBA 6, HBD 3, PSA 116.17, QED 0.7
Compound (SMILES): Cc1ncccc1Nc1ccc2c(c1)CCC1=C3C[C@@H](O)C[C@]3(C)CC[C@]12C
InChIKey: OFPJLMJVJSEKIP-NGXZDTIWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor transfected in African green monkey CV-1 cells cotransfected with genetic response element-luciferase reporter gene assessed as inhibition of 5alpha-dihydro-11-keto testosterone induced response incubated for 22 hrs by luciferase detection reagent based assay
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 374.53, ALogP 5.59, HBA 3, HBD 2, PSA 45.15, QED 0.67
Compound (SMILES): CSc1nc2cc3c(cc2n1C(=O)c1ccc(C)cc1)OCO3
InChIKey: XPCPWVBFYFKQTO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 326.38, ALogP 3.48, HBA 6, HBD 0, PSA 53.35, QED 0.67
Compound (SMILES): CN1C(=O)N2Cc3c(c4cc(OCCN5CCOCC5)ccc4n3Cc3ccc(C(=O)NO)cc3)C(c3ccco3)(C2)C1=O.Cl
InChIKey: HBWVNCMTPOWRKL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of purified recombinant human HDAC6 assessed as inhibition constant using residues 379-382 (RHKK(Ac)AMC) fluorogenic substrate p53 fluorogenic peptide as substrate measured after 90 mins by fluorescence assay
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 599.64, ALogP 2.81, HBA 9, HBD 2, PSA 129.72, QED 0.23
Compound (SMILES): CC(=O)[C@@H]1C[C@H]2CN1c1nc(nc3c1oc1ccccc13)CCOCCCC(=O)N1CC[C@@H]([C@@H](C)C1)n1c(nc3cc(Cl)ccc31)O2
InChIKey: MYZXGPHMLLRDAN-TZOBERNZSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in dsDNA stimulated human Whole blood cell by measuring IFNalpha-2a production incubated for 60 mins followed by addition of double stranded DNA measured after 1350 mins by microplate reader assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 657.17, ALogP 5.76, HBA 10, HBD 0, PSA 115.82, QED 0.22
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(-c5cc(F)nc(F)c5)c4=O)CC[C@@H]32)C1
InChIKey: GHAOOCHLXKWFCW-FRIXSPHFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.62, ALogP 4.3, HBA 7, HBD 1, PSA 90.01, QED 0.61
Compound (SMILES): Cc1ncccc1Nc1ccc2c(c1)CCC1=C3C[C@@H](O)C[C@]3(C)CC[C@]12Cc1ccccc1
InChIKey: DFZYMRBKXQWSTE-SDDUWZMOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor transfected in African green monkey CV-1 cells cotransfected with genetic response element-luciferase reporter gene assessed as inhibition of 5alpha-dihydro-11-keto testosterone induced response incubated for 22 hrs by luciferase detection reagent based assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 450.63, ALogP 6.81, HBA 3, HBD 2, PSA 45.15, QED 0.43
Compound (SMILES): CC(C)Oc1ccc(-c2ncc(CNc3ccnc(C(F)(F)F)c3)s2)cc1Cl
InChIKey: GQVXDNRONWTUJQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 427.88, ALogP 6.28, HBA 5, HBD 1, PSA 47.04, QED 0.5
Compound (SMILES): C[C@H]1CN2CC[C@@H]1n1c(nc3ccccc31)O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1cc(Cl)ccc13)C(F)(F)CCCOCC2=O
InChIKey: URARPPGCMARVNX-PMYHVQSLSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in dsDNA stimulated human Whole blood cell by measuring IFNalpha-2a production incubated for 60 mins followed by addition of double stranded DNA measured after 1350 mins by microplate reader assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 695.12, ALogP 5.8, HBA 10, HBD 1, PSA 136.05, QED 0.23
Compound (SMILES): CCCCN(CCc1c(C)[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)NNCCC)cc1
InChIKey: KJMLCCAFCJEZFN-FOCLMDBBSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Boc-Lys (acetyl)-AMC as flurogenic substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 446.64, ALogP 5.37, HBA 3, HBD 3, PSA 60.16, QED 0.19
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(OCCCCCC(=O)NO)cc2)cc(OC)c1OC
InChIKey: WUIRYYSEWMNWIP-MDWZMJQESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 by colorimetric assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 443.5, ALogP 4.05, HBA 7, HBD 2, PSA 103.32, QED 0.16