lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: KTIXRTOVKASTTK-VQFZVEARSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 0.075 nM (pChEMBL 10.119999885559082)
Descriptors: MW 1219.34
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: TURPYQHVJSEIHN-BAZFYLPPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 1233.37
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cccc(C(F)(F)F)c1
InChIKey: DDUYZUHEHGIESX-KOKNPPTNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 1151.34
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc(OC)c(OC)c1
InChIKey: NOIBJKOGTIRXOG-CDKLIATISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 1143.4
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ATJZNASWBNGJGA-UPKFDLETSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 1237.38
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](O)[C@@H](NCc2cn(Cc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)nn2)[C@H](O)[C@H]1O
InChIKey: OIFZDLBPIABAJR-YCHSXSCJSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 562.62, ALogP 0.76, HBA 11, HBD 6, PSA 162.35, QED 0.15
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](O)[C@@H](NCc2cn(CCC(c3ccccc3)c3ccccc3)nn2)[C@H](O)[C@H]1O
InChIKey: HADXDSKDVGEUKQ-QJJHVYBSSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.53, ALogP -0.22, HBA 9, HBD 6, PSA 143.89, QED 0.27
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](O)[C@@H](NCc2cn(CC34CC5CC(CC(C5)C3)C4)nn2)[C@H](O)[C@H]1O
InChIKey: WUOWYKPGZRQBCX-ULOZQBBYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.5, ALogP -1.23, HBA 9, HBD 6, PSA 143.89, QED 0.36
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](O)[C@@H](NCc2cn(CCCCC3CCCCC3)nn2)[C@H](O)[C@H]1O
InChIKey: SCLOQUUDNGPMRM-OXHPVDPFSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.5, ALogP -0.69, HBA 9, HBD 6, PSA 143.89, QED 0.32
Compound (SMILES): CCCCCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: YKRCVGFYAOXFRY-VYEXIYEWSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.55, ALogP 0.09, HBA 9, HBD 6, PSA 143.89, QED 0.25
Compound (SMILES): OCCCCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: JZEYDOMKWQQKCY-OXHPVDPFSA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q42656
Assay: Inhibition of alpha-galactosidase from coffee beans
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.52, ALogP -1.33, HBA 10, HBD 7, PSA 164.12, QED 0.19
Compound (SMILES): CC(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIKey: DORMVCLDXDMKMM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.46, ALogP 4.44, HBA 6, HBD 1, PSA 91.61, QED 0.44
Compound (SMILES): Nc1ncc(-c2ccccc2)nc1C(=O)Nc1ccccc1
InChIKey: RNMJNHVCCXRKJE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition Assay: Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixture of 50 mM Tris/HCl (pH 7.5), 10 mM MgCl2 and 1 mM DTT. Final substrate concentrations were 10 μM [γ-33P]ATP (3 mCi 33P ATP/mmol ATP, Perkin Elmer) and 800 μM target peptide (ASELPASQPQPFSAKKK) (SEQ ID NO:1)).Assays were carried out at 25° C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents listed above, with the exception of ATP and the test compound of interest. 13.5 μL of the stock solution was placed in a 96 well plate followed by addition of 2 μL of DMSO stock containing serial dilutions of the test compound (typically starting from a final concentration of 15 μM with 3-fold serial dilutions) in duplicate (final DMSO concentration 7%). The plate was pre-incubated for 10 minutes at 25° C. and the reaction initiated by addition of 15 μL [γ-33P]ATP (final concentration 10 μM).
Measurement: Ki = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 290.33, ALogP 2.98, HBA 4, HBD 2, PSA 80.9, QED 0.78
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1
InChIKey: DUIHHZKTCSNTGM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.42, ALogP 2.38, HBA 6, HBD 2, PSA 115.04, QED 0.73
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1
InChIKey: SIJVOCXXIKNHDX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of recombinant human full-length N-terminal Flag epitope-tagged ATR expressed in HEK293T cells using ASELPASQPQPFSAKKK peptide as substrate measured after 24 hrs in presence of [gamma-33P] ATP by microbeta liquid scintillation counting analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 396.47, ALogP 3.16, HBA 6, HBD 2, PSA 115.04, QED 0.68
Compound (SMILES): O=C(Nc1ccc(C2CCN(C(=O)[C@H]3CC[C@H](C(=O)O)CC3)CC2)cc1)c1nc(-c2ccccc2)oc1C(F)(F)F
InChIKey: MARFUFVBECBSBC-HZCBDIJESA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in CHO-K1 cells after 1 hr using palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay
Measurement: EC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 569.58, ALogP 6.21, HBA 5, HBD 2, PSA 112.74, QED 0.37
Compound (SMILES): C[C@@H]1[C@](C)(c2ccccc2)[C@]1(NS(=O)(=O)N1CCc2c(nc3cc(F)ccn23)C1)C(=O)O
InChIKey: RDRCRROFSMSFED-KHIBUBOWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 after 60 mins by fluorescence plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.52, ALogP 2.1, HBA 5, HBD 2, PSA 104.01, QED 0.61
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1ccccc1)=N\O
InChIKey: GGONHNYGVKPNSO-RGEXLXHISA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 305.38, ALogP 2.54, HBA 4, HBD 3, PSA 90.79, QED 0.28
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1ccc2ccccc2c1)=N\O
InChIKey: AORDKLWQKPQXIS-NKFKGCMQSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.44, ALogP 3.7, HBA 4, HBD 3, PSA 90.79, QED 0.28
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1cnc2ccccc2c1)=N\O
InChIKey: CHAAQDIYRWNBGK-QJOMJCCJSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.43, ALogP 3.09, HBA 5, HBD 3, PSA 103.68, QED 0.28
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)NC1c2ccccc2-c2ccccc21)=N\O
InChIKey: NPLWLCGLZHSCCY-QOMWVZHYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.49, ALogP 3.79, HBA 4, HBD 3, PSA 90.79, QED 0.26
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1ccc(N(C)C)cc1)=N\O
InChIKey: QLBQTRJGMGCTOR-PGMHBOJBSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.45, ALogP 2.61, HBA 5, HBD 3, PSA 94.03, QED 0.26
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1ccc(-c2ccccc2)cc1)=N\O
InChIKey: DSHRNBRUJKIUTH-QQTULTPQSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.48, ALogP 4.21, HBA 4, HBD 3, PSA 90.79, QED 0.25
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1cccc(Br)c1)=N\O
InChIKey: JBLFDNYOVHQPIC-ZHZULCJRSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.27, ALogP 3.3, HBA 4, HBD 3, PSA 90.79, QED 0.26
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1cccc(-c2ccccc2)c1)=N\O
InChIKey: AQIVCGJHCIHEGA-QQTULTPQSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 381.48, ALogP 4.21, HBA 4, HBD 3, PSA 90.79, QED 0.25
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1cccc(-c2ccc(C(=O)O)cc2)c1)=N\O
InChIKey: NCNDVUSSKZXMFT-QOMWVZHYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 80900 nM (pChEMBL 4.090000152587891)
Descriptors: MW 425.49, ALogP 3.91, HBA 5, HBD 4, PSA 128.09, QED 0.19
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1cccc(-c2cccnc2)c1)=N\O
InChIKey: XYVJPFPWTAOHKQ-PLRJNAJWSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 42800 nM (pChEMBL 4.369999885559082)
Descriptors: MW 382.46, ALogP 3.6, HBA 5, HBD 3, PSA 103.68, QED 0.25
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1cccc(-c2ccc(Cl)nc2)c1)=N\O
InChIKey: ZTGXBIBUKIFSTB-ITYLOYPMSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 416.91, ALogP 4.26, HBA 5, HBD 3, PSA 103.68, QED 0.18
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1cccc(-c2cncc3cc(Cl)ccc23)c1)=N\O
InChIKey: JFORUQWAWZTROS-WMMMYUQOSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.97, ALogP 5.41, HBA 5, HBD 3, PSA 103.68, QED 0.16
Compound (SMILES): CNC(=O)/C(CCCCCCNC(=O)c1cc(-c2cccc(NC(=O)OC(C)(C)C)c2)on1)=N/O
InChIKey: DAOHGZFWCYNEBO-MTDXEUNCSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 60300 nM (pChEMBL 4.21999979019165)
Descriptors: MW 487.56, ALogP 3.95, HBA 8, HBD 4, PSA 155.15, QED 0.16
Compound (SMILES): CNC(=O)/C(CCCCCCNC(=O)c1cc(-c2ccc(NC(=O)OC(C)(C)C)cc2)on1)=N/O
InChIKey: QGYRKQBYSYAVRP-MTDXEUNCSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.56, ALogP 3.95, HBA 8, HBD 4, PSA 155.15, QED 0.16
Compound (SMILES): CNC(=O)/C(CCCCCCNC(=O)c1cc(-c2cccc(N)c2)on1)=N/O
InChIKey: FSEZOODGTYSANN-HZHRSRAPSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 387.44, ALogP 2.18, HBA 7, HBD 4, PSA 142.84, QED 0.16
Compound (SMILES): CNC(=O)/C(CCCCCCNC(=O)c1cc(-c2ccc(N)cc2)on1)=N/O
InChIKey: UKPDWSRLNUJBIK-HZHRSRAPSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 387.44, ALogP 2.18, HBA 7, HBD 4, PSA 142.84, QED 0.16
Compound (SMILES): CNC(=O)/C(CCCCC[C@@H](C(=O)Nc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)OC(C)(C)C)=N\O
InChIKey: LOHKKXFIKAPRQV-JQYFRXSBSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 540.66, ALogP 4.97, HBA 7, HBD 3, PSA 129.56, QED 0.14
Compound (SMILES): CNC(=O)/C(CCCCC[C@H](NCc1ccc(OC)cc1)C(=O)Nc1ccccc1)=N\O
InChIKey: HOFGLVFPEGFCCX-YLDWGVLHSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.54, ALogP 3.32, HBA 6, HBD 4, PSA 112.05, QED 0.17
Compound (SMILES): CNC(=O)/C(CCCCC[C@@H](C(=O)Nc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)=N\O
InChIKey: OVHRAKAWLQRSHS-IWFGRPCPSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human HDAC7 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.64, ALogP 5.22, HBA 5, HBD 3, PSA 94.03, QED 0.12
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: WYRUGBCTQBZIHO-QGZVFWFLSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human adrenergic alpha1B receptor expressed in rat fibroblasts by by plate-based calcium imaging
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 367.88, ALogP 3.73, HBA 4, HBD 0, PSA 38.13, QED 0.7
Compound (SMILES): O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C[C@H]1CCCN1CCCCc1ccc(OCCCN2CCCCCC2)cc1
InChIKey: YANGEESWIGIKOP-UUWRZZSWSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to human histamine H2 receptor
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 641.3, ALogP 7.77, HBA 6, HBD 0, PSA 50.6, QED 0.13
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1.[Na+].[Na+].[Na+].[Na+]
InChIKey: OWTGMPPCCUSXIP-FNXFGIETSA-J
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at P2Y6 receptor
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 790.31, ALogP -4.19, HBA 21, HBD 10, PSA 404.45, QED 0.08
Compound (SMILES): CC(C)C1(c2ccc(-c3ccc4ccccc4c3)[nH]c2=O)OC(=O)NC1=O
InChIKey: HXVAXOYPIPUCRY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Inhibition of COX1 in rat whole blood assessed as decreased PGE2 production
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.39, ALogP 3.31, HBA 4, HBD 2, PSA 88.26, QED 0.75
Compound (SMILES): c1ccc(Cc2ncc3c(n2)CCNCC3)cc1
InChIKey: CZWQBSKNHUVZLI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human muscarinic M4 receptor
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 239.32, ALogP 1.76, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1)c1ccc(-n2cccn2)cc1
InChIKey: IIBLNMYMPDUKOQ-HKDUHGGJSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 482.97, ALogP 2.79, HBA 6, HBD 3, PSA 107.69, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1csc(NC2CC2)n1)c1ccc(-n2cccn2)cc1
InChIKey: PRUCBZGVKSTGBL-FPHUIIFBSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 510.62, ALogP 2.17, HBA 9, HBD 4, PSA 132.61, QED 0.35
Compound (SMILES): COc1ccc(C(=O)NCCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIKey: MASDJPGVHCTFLM-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP-8
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 492.55, ALogP 1.72, HBA 8, HBD 3, PSA 140.26, QED 0.26
Compound (SMILES): C=C(c1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIKey: ZFXMYHPLTQTTFW-REUBFRLUSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Displacement of 6N-FAM from SF1 LBD (218 to 461 residues) (unknown origin) expressed in Escherichia coli BL21 pLysS by competitive binding based fluorescence polarization assay
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 386.58, ALogP 7.29, HBA 1, HBD 1, PSA 20.23, QED 0.47
Compound (SMILES): COC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
InChIKey: MTHVGGMOKYRPIO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 399.49, ALogP 5.57, HBA 5, HBD 1, PSA 56.15, QED 0.43
Compound (SMILES): Cc1ncccc1Oc1ncnc(OC2C3COCC2CN(C(=O)OC(C)C)C3)c1C
InChIKey: RDCVTCCVZBQMNZ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Displacement of [3H]isopropyl 4-(1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate/tert-butyl 4-(1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate from GPR119 in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 428.49, ALogP 3.15, HBA 8, HBD 0, PSA 95.9, QED 0.72
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cccc(O)c4)cc3c2OCCCN)c1
InChIKey: GXGVWEMSSIKHOZ-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: PDSP Secondary Binding target: DRD5 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 992.66 nM (pChEMBL 6)
Descriptors: MW 432.95, ALogP 6.27, HBA 4, HBD 2, PSA 68.37, QED 0.35
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: KTIXRTOVKASTTK-VQFZVEARSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1219.34
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: TURPYQHVJSEIHN-BAZFYLPPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1233.37
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cccc(C(F)(F)F)c1
InChIKey: DDUYZUHEHGIESX-KOKNPPTNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1151.34
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc(OC)c(OC)c1
InChIKey: NOIBJKOGTIRXOG-CDKLIATISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 1143.4
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ATJZNASWBNGJGA-UPKFDLETSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1237.38
Compound (SMILES): CC(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIKey: DORMVCLDXDMKMM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.46, ALogP 4.44, HBA 6, HBD 1, PSA 91.61, QED 0.44
Compound (SMILES): Nc1ncc(-c2ccccc2)nc1C(=O)Nc1ccccc1
InChIKey: RNMJNHVCCXRKJE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition Assay: Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixture of 50 mM Tris/HCl (pH 7.5), 10 mM MgCl2 and 1 mM DTT. Final substrate concentrations were 10 M [γ-33P]ATP (3mCi 33P ATP/mmol ATP, Perkin Elmer) and 800 μM target peptide (ASELPASQPQPFSAKKK).Assays were carried out at 25° C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents listed above, with the exception of ATP and the test compound of interest. 13.5 μL of the stock solution was placed in a 96 well plate followed by addition of 2 μL of DMSO stock containing serial dilutions of the test compound (typically starting from a final concentration of 15 μM with 3-fold serial dilutions) in duplicate (final DMSO concentration 7%). The plate was pre-incubated for 10 minutes at 25° C. and the reaction initiated by addition of 15 μL [γ-33P]ATP (final concentration 10 μM).The reaction was stopped after 24 hours by the addition of 30 μL 0.1M phosphoric acid containing 2 mM ATP. A multiscreen phosphocellulose filter 96-well plate (Millipore, Cat no. MAPHN0B50) was pretreated with 100 μL 0.2M phosphoric acid prior to the addition of 45 μL of the stopped assay mixture. The plate was washed with 5×200 μL 0.2M phosphoric acid. After drying, 100 μL Optiphase SuperMix liquid scintillation cocktail (Perkin Elmer) was added to the well prior to scintillation counting (1450 Microbeta Liquid Scintillation Counter, Wallac).
Measurement: Ki = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 290.33, ALogP 2.98, HBA 4, HBD 2, PSA 80.9, QED 0.78
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1
InChIKey: DUIHHZKTCSNTGM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.42, ALogP 2.38, HBA 6, HBD 2, PSA 115.04, QED 0.73
Compound (SMILES): O=C(Nc1ccc(C2CCN(C(=O)[C@H]3CC[C@H](C(=O)O)CC3)CC2)cc1)c1nc(-c2ccccc2)oc1C(F)(F)F
InChIKey: MARFUFVBECBSBC-HZCBDIJESA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in baculovirus infected insect cells after 1 hr using palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 569.58, ALogP 6.21, HBA 5, HBD 2, PSA 112.74, QED 0.37
Compound (SMILES): C[C@@H]1[C@](C)(c2ccccc2)[C@]1(NS(=O)(=O)N1CCc2c(nc3cc(F)ccn23)C1)C(=O)O
InChIKey: RDRCRROFSMSFED-KHIBUBOWSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 after 60 mins by fluorescence plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.52, ALogP 2.1, HBA 5, HBD 2, PSA 104.01, QED 0.61
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1ccccc1)=N\O
InChIKey: GGONHNYGVKPNSO-RGEXLXHISA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 305.38, ALogP 2.54, HBA 4, HBD 3, PSA 90.79, QED 0.28
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1ccc2ccccc2c1)=N\O
InChIKey: AORDKLWQKPQXIS-NKFKGCMQSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 355.44, ALogP 3.7, HBA 4, HBD 3, PSA 90.79, QED 0.28
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1cnc2ccccc2c1)=N\O
InChIKey: CHAAQDIYRWNBGK-QJOMJCCJSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.43, ALogP 3.09, HBA 5, HBD 3, PSA 103.68, QED 0.28
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)NC1c2ccccc2-c2ccccc21)=N\O
InChIKey: NPLWLCGLZHSCCY-QOMWVZHYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 58400 nM (pChEMBL 4.230000019073486)
Descriptors: MW 393.49, ALogP 3.79, HBA 4, HBD 3, PSA 90.79, QED 0.26
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1ccc(N(C)C)cc1)=N\O
InChIKey: QLBQTRJGMGCTOR-PGMHBOJBSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.45, ALogP 2.61, HBA 5, HBD 3, PSA 94.03, QED 0.26
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1ccc(-c2ccccc2)cc1)=N\O
InChIKey: DSHRNBRUJKIUTH-QQTULTPQSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.48, ALogP 4.21, HBA 4, HBD 3, PSA 90.79, QED 0.25
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1cccc(Br)c1)=N\O
InChIKey: JBLFDNYOVHQPIC-ZHZULCJRSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.27, ALogP 3.3, HBA 4, HBD 3, PSA 90.79, QED 0.26
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1cccc(-c2ccccc2)c1)=N\O
InChIKey: AQIVCGJHCIHEGA-QQTULTPQSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.48, ALogP 4.21, HBA 4, HBD 3, PSA 90.79, QED 0.25
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1cccc(-c2ccc(C(=O)O)cc2)c1)=N\O
InChIKey: NCNDVUSSKZXMFT-QOMWVZHYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 425.49, ALogP 3.91, HBA 5, HBD 4, PSA 128.09, QED 0.19
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1cccc(-c2cccnc2)c1)=N\O
InChIKey: XYVJPFPWTAOHKQ-PLRJNAJWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 76700 nM (pChEMBL 4.119999885559082)
Descriptors: MW 382.46, ALogP 3.6, HBA 5, HBD 3, PSA 103.68, QED 0.25
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1cccc(-c2ccc(Cl)nc2)c1)=N\O
InChIKey: ZTGXBIBUKIFSTB-ITYLOYPMSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.91, ALogP 4.26, HBA 5, HBD 3, PSA 103.68, QED 0.18
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1cccc(-c2cncc3cc(Cl)ccc23)c1)=N\O
InChIKey: JFORUQWAWZTROS-WMMMYUQOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.97, ALogP 5.41, HBA 5, HBD 3, PSA 103.68, QED 0.16
Compound (SMILES): CNC(=O)/C(CCCCCCNC(=O)c1cc(-c2cccc(NC(=O)OC(C)(C)C)c2)on1)=N/O
InChIKey: DAOHGZFWCYNEBO-MTDXEUNCSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.56, ALogP 3.95, HBA 8, HBD 4, PSA 155.15, QED 0.16
Compound (SMILES): CNC(=O)/C(CCCCCCNC(=O)c1cc(-c2ccc(NC(=O)OC(C)(C)C)cc2)on1)=N/O
InChIKey: QGYRKQBYSYAVRP-MTDXEUNCSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.56, ALogP 3.95, HBA 8, HBD 4, PSA 155.15, QED 0.16
Compound (SMILES): CNC(=O)/C(CCCCCCNC(=O)c1cc(-c2cccc(N)c2)on1)=N/O
InChIKey: FSEZOODGTYSANN-HZHRSRAPSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.44, ALogP 2.18, HBA 7, HBD 4, PSA 142.84, QED 0.16
Compound (SMILES): CNC(=O)/C(CCCCCCNC(=O)c1cc(-c2ccc(N)cc2)on1)=N/O
InChIKey: UKPDWSRLNUJBIK-HZHRSRAPSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.44, ALogP 2.18, HBA 7, HBD 4, PSA 142.84, QED 0.16
Compound (SMILES): CNC(=O)/C(CCCCC[C@@H](C(=O)Nc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)OC(C)(C)C)=N\O
InChIKey: LOHKKXFIKAPRQV-JQYFRXSBSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 540.66, ALogP 4.97, HBA 7, HBD 3, PSA 129.56, QED 0.14
Compound (SMILES): CNC(=O)/C(CCCCC[C@H](NCc1ccc(OC)cc1)C(=O)Nc1ccccc1)=N\O
InChIKey: HOFGLVFPEGFCCX-YLDWGVLHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 94600 nM (pChEMBL 4.019999980926514)
Descriptors: MW 440.54, ALogP 3.32, HBA 6, HBD 4, PSA 112.05, QED 0.17
Compound (SMILES): CNC(=O)/C(CCCCC[C@@H](C(=O)Nc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)=N\O
InChIKey: OVHRAKAWLQRSHS-IWFGRPCPSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 500.64, ALogP 5.22, HBA 5, HBD 3, PSA 94.03, QED 0.12
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: WYRUGBCTQBZIHO-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 367.88, ALogP 3.73, HBA 4, HBD 0, PSA 38.13, QED 0.7
Compound (SMILES): O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C[C@H]1CCCN1CCCCc1ccc(OCCCN2CCCCCC2)cc1
InChIKey: YANGEESWIGIKOP-UUWRZZSWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled dofetilide human ERG
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 641.3, ALogP 7.77, HBA 6, HBD 0, PSA 50.6, QED 0.13
Compound (SMILES): CC(C)C1(c2ccc(-c3ccc4ccccc4c3)[nH]c2=O)OC(=O)NC1=O
InChIKey: HXVAXOYPIPUCRY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 362.39, ALogP 3.31, HBA 4, HBD 2, PSA 88.26, QED 0.75
Compound (SMILES): c1ccc(Cc2ncc3c(n2)CCNCC3)cc1
InChIKey: CZWQBSKNHUVZLI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.32, ALogP 1.76, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1)c1ccc(-n2cccn2)cc1
InChIKey: IIBLNMYMPDUKOQ-HKDUHGGJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki = 88400 nM (pChEMBL 4.050000190734863)
Descriptors: MW 482.97, ALogP 2.79, HBA 6, HBD 3, PSA 107.69, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1csc(NC2CC2)n1)c1ccc(-n2cccn2)cc1
InChIKey: PRUCBZGVKSTGBL-FPHUIIFBSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 510.62, ALogP 2.17, HBA 9, HBD 4, PSA 132.61, QED 0.35
Compound (SMILES): COc1ccc(C(=O)NCCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIKey: MASDJPGVHCTFLM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP-9
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 492.55, ALogP 1.72, HBA 8, HBD 3, PSA 140.26, QED 0.26
Compound (SMILES): C=C(c1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIKey: ZFXMYHPLTQTTFW-REUBFRLUSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Binding affinity to human LRH-1
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 386.58, ALogP 7.29, HBA 1, HBD 1, PSA 20.23, QED 0.47
Compound (SMILES): COC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
InChIKey: MTHVGGMOKYRPIO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 399.49, ALogP 5.57, HBA 5, HBD 1, PSA 56.15, QED 0.43
Compound (SMILES): Cc1cc(C)cc(-c2cnc3cc(Cl)c(-c4cccc(O)c4)cc3c2OCCCN)c1
InChIKey: GXGVWEMSSIKHOZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: PDSP Secondary Binding target: HTR1D - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 291.75 nM (pChEMBL 6.539999961853027)
Descriptors: MW 432.95, ALogP 6.27, HBA 4, HBD 2, PSA 68.37, QED 0.35
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: KTIXRTOVKASTTK-VQFZVEARSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 1219.34
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: TURPYQHVJSEIHN-BAZFYLPPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1233.37
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cccc(C(F)(F)F)c1
InChIKey: DDUYZUHEHGIESX-KOKNPPTNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 1151.34
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc(OC)c(OC)c1
InChIKey: NOIBJKOGTIRXOG-CDKLIATISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 1143.4
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ATJZNASWBNGJGA-UPKFDLETSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1237.38
Compound (SMILES): CC(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIKey: DORMVCLDXDMKMM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.46, ALogP 4.44, HBA 6, HBD 1, PSA 91.61, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1
InChIKey: DUIHHZKTCSNTGM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition Assay: Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixture of 50 mM Tris/HCl (pH 7.5), 10 mM MgCl2 and 1 mM DTT. Final substrate concentrations were 10 M [γ-33P]ATP (3mCi 33P ATP/mmol ATP, Perkin Elmer) and 800 μM target peptide (ASELPASQPQPFSAKKK).Assays were carried out at 25° C. in the presence of 5 nM full-length ATR. An assay stock buffer solution was prepared containing all of the reagents listed above, with the exception of ATP and the test compound of interest. 13.5 μL of the stock solution was placed in a 96 well plate followed by addition of 2 μL of DMSO stock containing serial dilutions of the test compound (typically starting from a final concentration of 15 μM with 3-fold serial dilutions) in duplicate (final DMSO concentration 7%). The plate was pre-incubated for 10 minutes at 25° C. and the reaction initiated by addition of 15 μL [γ-33P]ATP (final concentration 10 μM).The reaction was stopped after 24 hours by the addition of 30 μL 0.1M phosphoric acid containing 2 mM ATP. A multiscreen phosphocellulose filter 96-well plate (Millipore, Cat no. MAPHN0B50) was pretreated with 100 μL 0.2M phosphoric acid prior to the addition of 45 μL of the stopped assay mixture. The plate was washed with 5×200 μL 0.2M phosphoric acid. After drying, 100 μL Optiphase SuperMix liquid scintillation cocktail (Perkin Elmer) was added to the well prior to scintillation counting (1450 Microbeta Liquid Scintillation Counter, Wallac).
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 368.42, ALogP 2.38, HBA 6, HBD 2, PSA 115.04, QED 0.73
Compound (SMILES): O=C(Nc1ccc(C2CCN(C(=O)[C@H]3CC[C@H](C(=O)O)CC3)CC2)cc1)c1nc(-c2ccccc2)oc1C(F)(F)F
InChIKey: MARFUFVBECBSBC-HZCBDIJESA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of human ACAT2 expressed in human HepG2 cells after incubated with compound for 15 mins measured after 1 hr using palmitoyl-1-14C-coenzyme A by TLC assay
Measurement: IC50 = 68400 nM (pChEMBL 4.170000076293945)
Descriptors: MW 569.58, ALogP 6.21, HBA 5, HBD 2, PSA 112.74, QED 0.37
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1ccccc1)=N\O
InChIKey: GGONHNYGVKPNSO-RGEXLXHISA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 305.38, ALogP 2.54, HBA 4, HBD 3, PSA 90.79, QED 0.28
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1ccc2ccccc2c1)=N\O
InChIKey: AORDKLWQKPQXIS-NKFKGCMQSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.44, ALogP 3.7, HBA 4, HBD 3, PSA 90.79, QED 0.28
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1cnc2ccccc2c1)=N\O
InChIKey: CHAAQDIYRWNBGK-QJOMJCCJSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.43, ALogP 3.09, HBA 5, HBD 3, PSA 103.68, QED 0.28
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)NC1c2ccccc2-c2ccccc21)=N\O
InChIKey: NPLWLCGLZHSCCY-QOMWVZHYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.49, ALogP 3.79, HBA 4, HBD 3, PSA 90.79, QED 0.26
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1ccc(N(C)C)cc1)=N\O
InChIKey: QLBQTRJGMGCTOR-PGMHBOJBSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.45, ALogP 2.61, HBA 5, HBD 3, PSA 94.03, QED 0.26
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1ccc(-c2ccccc2)cc1)=N\O
InChIKey: DSHRNBRUJKIUTH-QQTULTPQSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.48, ALogP 4.21, HBA 4, HBD 3, PSA 90.79, QED 0.25
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1cccc(Br)c1)=N\O
InChIKey: JBLFDNYOVHQPIC-ZHZULCJRSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.27, ALogP 3.3, HBA 4, HBD 3, PSA 90.79, QED 0.26
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1cccc(-c2ccccc2)c1)=N\O
InChIKey: AQIVCGJHCIHEGA-QQTULTPQSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 381.48, ALogP 4.21, HBA 4, HBD 3, PSA 90.79, QED 0.25
Compound (SMILES): CNC(=O)/C(CCCCCCC(=O)Nc1cccc(-c2ccc(C(=O)O)cc2)c1)=N\O
InChIKey: NCNDVUSSKZXMFT-QOMWVZHYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 using ArgHisLysLys(Ac) fluorogenic peptide as a substrate by fluorimetric assay
Measurement: IC50 = 53700 nM (pChEMBL 4.269999980926514)
Descriptors: MW 425.49, ALogP 3.91, HBA 5, HBD 4, PSA 128.09, QED 0.19