lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=N\Nc1ccc(S(N)(=O)=O)cc1)c1cc2cc(Cl)ccc2oc1=O
InChIKey: VPUBWSXBPWKGOS-KEBDBYFISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 22.92 nM (pChEMBL 7.639999866485596)
Descriptors: MW 391.84, ALogP 2.93, HBA 6, HBD 2, PSA 114.76, QED 0.4
Compound (SMILES): C/C(=N\Nc1ccc(S(N)(=O)=O)cc1)c1cc2cc(Br)ccc2oc1=O
InChIKey: VBUCMEPVXZQACZ-KEBDBYFISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 159.7 nM (pChEMBL 6.800000190734863)
Descriptors: MW 436.29, ALogP 3.04, HBA 6, HBD 2, PSA 114.76, QED 0.37
Compound (SMILES): COC(=O)c1ccccc1S(=O)(=O)N1CCCC(Cn2ccnc2)C1
InChIKey: LVXOLRDBSARCNE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate measured at anoxic conditions by fluorescence analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 363.44, ALogP 1.77, HBA 6, HBD 0, PSA 81.5, QED 0.76
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCCC(Cn3ccnc3)C2)ccc1F
InChIKey: BULYYEOERKZRTH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate measured at anoxic conditions by fluorescence analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 337.42, ALogP 2.43, HBA 4, HBD 0, PSA 55.2, QED 0.86
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC(Cn3ccnc3)C2)cc1F
InChIKey: OGQKSJSZUZYROA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate measured at anoxic conditions by fluorescence analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 353.42, ALogP 2.13, HBA 5, HBD 0, PSA 64.43, QED 0.83
Compound (SMILES): O=[N+]([O-])c1cccc(Cl)c1Oc1cccc(S(=O)(=O)N2CCCC(Cn3ccnc3)C2)c1
InChIKey: CTJWXNVZDGCCSX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate measured at anoxic conditions by fluorescence analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 476.94, ALogP 4.34, HBA 7, HBD 0, PSA 107.57, QED 0.37
Compound (SMILES): O=S(=O)(c1ccc(F)c(Cl)c1)N1CCCC(Cn2ccnc2)C1
InChIKey: QCXBBMJAJFMQPJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate measured at anoxic conditions by fluorescence analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 357.84, ALogP 2.78, HBA 4, HBD 0, PSA 55.2, QED 0.85
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCCC(Cn2ccnc2)C1
InChIKey: LIIDVDKIYDAULM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate measured at anoxic conditions by fluorescence analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 363.44, ALogP 1.76, HBA 6, HBD 0, PSA 73.66, QED 0.83
Compound (SMILES): O=S(=O)(c1cccc2nsnc12)N1CCCC(Cn2ccnc2)C1
InChIKey: HHRGOMFAAPIYRG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate measured at anoxic conditions by fluorescence analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 363.47, ALogP 1.99, HBA 7, HBD 0, PSA 80.98, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc2nsnc2c1)N1CCCC(Cn2ccnc2)C1
InChIKey: JRDPKSFBEBRMPU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate measured at anoxic conditions by fluorescence analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 363.47, ALogP 1.99, HBA 7, HBD 0, PSA 80.98, QED 0.71
Compound (SMILES): O=C(O)c1cc(S(=O)(=O)N2CCCC(Cn3ccnc3)C2)ccc1O
InChIKey: ZFJAOJGQWIHAPK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate measured at anoxic conditions by fluorescence analysis
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 365.41, ALogP 1.39, HBA 6, HBD 2, PSA 112.73, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC(Cn3ccnc3)C2)c(OC)c1
InChIKey: FHGWADLDFUTPNV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate measured at anoxic conditions by fluorescence analysis
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 365.45, ALogP 2, HBA 6, HBD 0, PSA 73.66, QED 0.78
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2CCCC(Cn3ccnc3)C2)c(Cl)c1
InChIKey: COOCTYBUPRWVOI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate measured at anoxic conditions by fluorescence analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 364.86, ALogP 2.51, HBA 5, HBD 0, PSA 78.99, QED 0.83
Compound (SMILES): NC(=O)c1ccc(C(F)(F)F)cc1N1CCc2nc(NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)sc2C1
InChIKey: IQBNYYCGZHTSAZ-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placental microsomal estrone sulfatase using 4-methylumbelliferyl sulfate as substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 618.5, ALogP 5.66, HBA 6, HBD 2, PSA 105.39, QED 0.36
Compound (SMILES): O=C(NN1[C@@H]2CC[C@H]1CC(C(=O)OCc1ccccc1)C2)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: SXIDUBYBXBAEPA-JLYLLQBASA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of recombinant human estrone sulfatase expressed in CHO cells using 4-methylumbelliferyl sulfate as substrate by Hanes plot analysis
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 477.97, ALogP 3.23, HBA 6, HBD 2, PSA 104.81, QED 0.62
Compound (SMILES): C[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: YPMWYFVHFHAVSY-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in mouse RAW 264.7 cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 417.86, ALogP 3.88, HBA 7, HBD 2, PSA 101.38, QED 0.46
Compound (SMILES): C[C@H](Nc1cc(N)ncn1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: SHJODPYGORUSCF-LBPRGKRZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 392.85, ALogP 3.58, HBA 7, HBD 2, PSA 98.72, QED 0.55
Compound (SMILES): C[C@H](Nc1ccncn1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: GKRKBAUXKMGSPH-ZDUSSCGKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 377.83, ALogP 4, HBA 6, HBD 1, PSA 72.7, QED 0.58
Compound (SMILES): C[C@H](Nc1ncncc1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: FCOPBIZWYDIOOE-ZDUSSCGKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 402.85, ALogP 3.87, HBA 7, HBD 1, PSA 96.49, QED 0.56
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: UUBRXVROYUUZMP-LBPRGKRZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 417.86, ALogP 3.46, HBA 8, HBD 2, PSA 122.51, QED 0.52
Compound (SMILES): C[C@H](Nc1ccnc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: DCTUZISSTDPNEW-ZDUSSCGKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 416.87, ALogP 4.06, HBA 7, HBD 2, PSA 109.62, QED 0.52
Compound (SMILES): C[C@H](Nc1nc(N)ncc1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: IGEIMMZMYKOICE-LBPRGKRZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 417.86, ALogP 3.46, HBA 8, HBD 2, PSA 122.51, QED 0.52
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C(N)=O)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: CINRBIOQNVSJBW-NSHDSACASA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 435.88, ALogP 2.68, HBA 8, HBD 3, PSA 141.81, QED 0.44
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C(F)(F)F)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: YHGCLGSLJKRKGS-NSHDSACASA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 460.85, ALogP 4.6, HBA 7, HBD 2, PSA 98.72, QED 0.46
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(F)cccc2c(=O)n1-c1cc(F)cc(F)c1
InChIKey: LNBHXTDMECEMLZ-VIFPVBQESA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 452.4, ALogP 2.8, HBA 9, HBD 3, PSA 148.53, QED 0.43
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(C#N)cccc2c(=O)n1-c1cc(F)cc(F)c1
InChIKey: UBTRZKPGVZJIHH-JTQLQIEISA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition human full length PI3Kdelta catalytic subunit/p85alpha assessed as formation of PIP3 after 30 mins by europium labeled GRP-based TR-FRET assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 459.42, ALogP 2.53, HBA 10, HBD 3, PSA 172.32, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1[N+](=O)[O-]
InChIKey: CSOQPXJHQCNEDU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 406.4, ALogP 3.23, HBA 6, HBD 2, PSA 137.45, QED 0.46
Compound (SMILES): CC(=O)Nc1cccc(COc2cncc(C(N)=O)c2)c1
InChIKey: QLIKZQPBNBSQIG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 285.3, ALogP 1.72, HBA 4, HBD 2, PSA 94.31, QED 0.87
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)C3CCCCC3)c2)c1
InChIKey: PARCGDSGKRVWQR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 353.42, ALogP 3.28, HBA 4, HBD 2, PSA 94.31, QED 0.83
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)C34CC5CC(CC(C5)C3)C4)c2)c1
InChIKey: ZWXULYNEHJZJHT-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 405.5, ALogP 3.91, HBA 4, HBD 2, PSA 94.31, QED 0.76
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)C3=CCCCC3)c2)c1
InChIKey: KSJJONLPHVWOHQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 351.41, ALogP 3.2, HBA 4, HBD 2, PSA 94.31, QED 0.84
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccccc3)c2)c1
InChIKey: PYILWWAJXKETIY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 347.37, ALogP 3.01, HBA 4, HBD 2, PSA 94.31, QED 0.72
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3cccs3)c2)c1
InChIKey: CFOSIODAMYWIRO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 353.4, ALogP 3.07, HBA 5, HBD 2, PSA 94.31, QED 0.71
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)Cc3ccccc3)c2)c1
InChIKey: OBHAFKNDNHNYQY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 361.4, ALogP 2.94, HBA 4, HBD 2, PSA 94.31, QED 0.68
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)CCc3ccccc3)c2)c1
InChIKey: OOJNXJDCMDYQRP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 375.43, ALogP 3.33, HBA 4, HBD 2, PSA 94.31, QED 0.63
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)/C=C/c3ccccc3)c2)c1
InChIKey: HFHNUKPYDFTIPA-MDZDMXLPSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 373.41, ALogP 3.41, HBA 4, HBD 2, PSA 94.31, QED 0.62
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3cccc4ccccc34)c2)c1
InChIKey: KFORATXHWGAQRS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 397.43, ALogP 4.17, HBA 4, HBD 2, PSA 94.31, QED 0.51
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc4ccccc4c3)c2)c1
InChIKey: CJADTVRMEGJXFN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 397.43, ALogP 4.17, HBA 4, HBD 2, PSA 94.31, QED 0.51
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3cc4ccccc4s3)c2)c1
InChIKey: WFAJGPAMLQVQFK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 403.46, ALogP 4.23, HBA 5, HBD 2, PSA 94.31, QED 0.5
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3cc4ccccc4o3)c2)c1
InChIKey: LSMDHIVSLHLTFA-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 64.7 nM (pChEMBL 7.190000057220459)
Descriptors: MW 387.4, ALogP 3.76, HBA 5, HBD 2, PSA 107.45, QED 0.52
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3cc4ccccc4[nH]3)c2)c1
InChIKey: QWUPOGXPFLNSOC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 71.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 386.41, ALogP 3.49, HBA 4, HBD 3, PSA 110.1, QED 0.47
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3nc4ccccc4s3)c2)c1
InChIKey: JDXRKKGLKIGJDL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 404.45, ALogP 3.62, HBA 6, HBD 2, PSA 107.2, QED 0.51
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3csc4ccccc34)c2)c1
InChIKey: WDPIYNTVIZDLTN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 403.46, ALogP 4.23, HBA 5, HBD 2, PSA 94.31, QED 0.5
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3c[nH]c4ccccc34)c2)c1
InChIKey: GXJDRACBRYFMJE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 83.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 386.41, ALogP 3.49, HBA 4, HBD 3, PSA 110.1, QED 0.47
Compound (SMILES): NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc4cc[nH]c4c3)c2)c1
InChIKey: IPBMPWAQUJDELY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 residues) expressed in Escherichia coli using Ac-RHK-K(Ac)-AMC as substrate incubated for 2 hrs by fluorescence analysis
Measurement: IC50 = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 386.41, ALogP 3.49, HBA 4, HBD 3, PSA 110.1, QED 0.47
Compound (SMILES): COc1ccc(C(=O)C2CCN(C(=O)CCCc3cn4cc(F)cc4c(=O)[nH]3)CC2)cn1
InChIKey: ZWSDFCUUVVGTIL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of GST-tagged TNKS2 (873 to 1166 residues) (unknown origin) autoparsylation using biotinylated NAD incubated for 1 hr by ELISA
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 440.48, ALogP 2.61, HBA 6, HBD 1, PSA 96.77, QED 0.57
Compound (SMILES): COc1ccc(C(=O)C2CCN(C(=O)CCCc3cn4cc(F)cc4c(=O)[nH]3)CC2)cc1
InChIKey: GMBPALAESNNJFY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of GST-tagged TNKS2 (873 to 1166 residues) (unknown origin) autoparsylation using biotinylated NAD incubated for 1 hr by ELISA
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 439.49, ALogP 3.22, HBA 5, HBD 1, PSA 83.88, QED 0.57
Compound (SMILES): COc1ccc(C(=O)C2CCN(C(=O)CCCc3cn4c(C)ccc4c(=O)[nH]3)CC2)cc1
InChIKey: CSZYQIKNQBWYMC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of GST-tagged TNKS2 (873 to 1166 residues) (unknown origin) autoparsylation using biotinylated NAD incubated for 1 hr by ELISA
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 435.52, ALogP 3.39, HBA 5, HBD 1, PSA 83.88, QED 0.58
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(Cl)cc3)cnc(N)c2s1
InChIKey: ZMWFSXAKXCNWGH-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 319.77, ALogP 3.42, HBA 5, HBD 2, PSA 91.23, QED 0.77
Compound (SMILES): O=C(NC1CC1)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1
InChIKey: MKEABIJFHUEATP-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 344.82, ALogP 4.63, HBA 4, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): CC(C)NC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1
InChIKey: XMIBQFKFHHNBRI-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 346.84, ALogP 4.88, HBA 4, HBD 1, PSA 51.22, QED 0.73
Compound (SMILES): CC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1
InChIKey: ASXKBNMXEWJZGS-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 303.77, ALogP 4.94, HBA 4, HBD 0, PSA 39.19, QED 0.64
Compound (SMILES): CCC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1
InChIKey: GQOIDSKRGWWFDU-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 317.8, ALogP 5.33, HBA 4, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): O=C(c1cc2c(Oc3ccc(Cl)cc3)cncc2s1)C1CC1
InChIKey: LGCGYNVLQBBQDK-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 329.81, ALogP 5.33, HBA 4, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(I)cc3)cncc2s1
InChIKey: QHMOZKVAGIEXJR-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 410.24, ALogP 4.05, HBA 4, HBD 1, PSA 51.22, QED 0.66
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(OC(F)(F)F)cc3)cncc2s1
InChIKey: VTYUGUKLRVNFAA-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 354.31, ALogP 4.09, HBA 5, HBD 1, PSA 74.44, QED 0.77
Compound (SMILES): NC(=O)c1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: PKNQYZOKNCUDHE-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 313.34, ALogP 2.29, HBA 5, HBD 2, PSA 108.3, QED 0.77
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(Cl)cc3)cnc(F)c2s1
InChIKey: BGVARKGXOUTVCM-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 322.75, ALogP 3.98, HBA 4, HBD 1, PSA 65.21, QED 0.74
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(Cl)cc3)cnc(Cl)c2s1
InChIKey: NLYNEHVCNWNHNP-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 339.2, ALogP 4.49, HBA 4, HBD 1, PSA 65.21, QED 0.71
Compound (SMILES): Cc1noc(C)c1[C@@H]1C[C@@H](c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)S1
InChIKey: ZYNPCAGVFPNCGE-ROUUACIJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing APP751 Swedish mutant assessed as inhibition of amyloid beta 40 or amyloid beta 42 production incubated for 19 hrs by microplate reader analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 459.93, ALogP 4.97, HBA 7, HBD 2, PSA 106.4, QED 0.57
Compound (SMILES): Cc1noc(C)c1[C@@H]1C[C@@](C)(c2cc(NC(=O)c3ccc(Cl)cn3)c(F)cc2F)N=C(N)S1
InChIKey: YTXPWKAAQCLYBO-AVRDEDQJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing APP751 Swedish mutant assessed as inhibition of amyloid beta 40 or amyloid beta 42 production incubated for 19 hrs by microplate reader analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 491.95, ALogP 5.28, HBA 7, HBD 2, PSA 106.4, QED 0.51
Compound (SMILES): Cc1noc(C)c1[C@@H]1C[C@@](C)(c2cc(NC(=O)c3ccc(Cl)cn3)cc(F)c2F)N=C(N)S1
InChIKey: KYQAJFJHIJPKNB-JTSKRJEESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing APP751 Swedish mutant assessed as inhibition of amyloid beta 40 or amyloid beta 42 production incubated for 19 hrs by microplate reader analysis
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 491.95, ALogP 5.28, HBA 7, HBD 2, PSA 106.4, QED 0.51
Compound (SMILES): Cc1noc(C)c1[C@@H]1C[C@@](C)(c2cc(F)cc(NC(=O)c3ccc(Cl)cn3)c2)N=C(N)S1
InChIKey: DWSSTHXMTZHSDM-AVRDEDQJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing APP751 Swedish mutant assessed as inhibition of amyloid beta 40 or amyloid beta 42 production incubated for 19 hrs by microplate reader analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 473.96, ALogP 5.14, HBA 7, HBD 2, PSA 106.4, QED 0.54
Compound (SMILES): Cc1noc(C)c1[C@@H]1C[C@@](C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2F)N=C(N)S1
InChIKey: NDABQFTWZIUMRL-JTSKRJEESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing APP751 Swedish mutant assessed as inhibition of amyloid beta 40 or amyloid beta 42 production incubated for 19 hrs by microplate reader analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 473.96, ALogP 5.14, HBA 7, HBD 2, PSA 106.4, QED 0.54
Compound (SMILES): COc1cnc(C(=O)Nc2cc(F)c(F)c([C@]3(C)C[C@@H](c4c(C)noc4C)SC(N)=N3)c2)cn1
InChIKey: IFMZPRCGPCQBAP-AOMKIAJQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing APP751 Swedish mutant assessed as inhibition of amyloid beta 40 or amyloid beta 42 production incubated for 19 hrs by microplate reader analysis
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 488.52, ALogP 4.03, HBA 9, HBD 2, PSA 128.52, QED 0.55
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(Cl)cc2-c2cccc3nccn23)cc1F
InChIKey: WHUHEVZDIFFUGK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of full length human Nav1.7 channel expressed in HEK cells co-expressing human sodium channel subunit beta1 at holding potential -60 mV by automated voltage clamp analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 519.94, ALogP 5.38, HBA 8, HBD 1, PSA 98.48, QED 0.32
Compound (SMILES): CNc1noc2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)Nc4ncns4)cc3F)cc12
InChIKey: TZPJMFCRZHDJLH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of full length human Nav1.7 channel expressed in HEK cells co-expressing human sodium channel subunit beta1 at holding potential -60 mV by automated voltage clamp analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 549.97, ALogP 5.91, HBA 9, HBD 2, PSA 119.24, QED 0.26
Compound (SMILES): Nc1n[nH]c2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)Nc4ncns4)cc3F)cc12
InChIKey: PMJIZLCFLFWKRY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of full length human Nav1.7 channel expressed in HEK cells co-expressing human sodium channel subunit beta1 at holding potential -60 mV by automated voltage clamp analysis
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 534.96, ALogP 5.19, HBA 8, HBD 3, PSA 135.88, QED 0.27
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(Cl)cc2-c2ncc3cnccn23)cc1F
InChIKey: XQGSUSFVPPFJIO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of full length human Nav1.7 channel expressed in HEK cells co-expressing human sodium channel subunit beta1 at holding potential -60 mV by automated voltage clamp analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 520.93, ALogP 4.77, HBA 9, HBD 1, PSA 111.37, QED 0.34
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(Cl)cc2-c2cnc3n2CCNC3)cc1F
InChIKey: PWMPNOYSUCPJPO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of full length human Nav1.7 channel expressed in HEK cells co-expressing human sodium channel subunit beta1 at holding potential -60 mV by automated voltage clamp analysis
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 524.96, ALogP 4.03, HBA 9, HBD 2, PSA 111.03, QED 0.39
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccc3nccnc3c2)cc1F
InChIKey: OXIKMOBJZKGNHO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of full length human Nav1.7 channel expressed in HEK cells co-expressing human sodium channel subunit beta1 at holding potential -60 mV by automated voltage clamp analysis
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 531.95, ALogP 5.67, HBA 8, HBD 1, PSA 106.96, QED 0.3
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccc3[nH]cnc3c2)cc1F
InChIKey: DBAHAVPSLKLLAA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of full length human Nav1.7 channel expressed in HEK cells co-expressing human sodium channel subunit beta1 at holding potential -60 mV by automated voltage clamp analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 519.94, ALogP 5.61, HBA 7, HBD 2, PSA 109.86, QED 0.3
Compound (SMILES): O=c1[nH]c2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)Nc4ncns4)cc3F)cc2[nH]1
InChIKey: VQFICXZTKHSHRX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of full length human Nav1.7 channel expressed in HEK cells co-expressing human sodium channel subunit beta1 at holding potential -60 mV by automated voltage clamp analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 535.94, ALogP 4.9, HBA 7, HBD 3, PSA 129.83, QED 0.28
Compound (SMILES): Nc1noc2ccc(-c3ccccc3Oc3cc(F)c(S(=O)(=O)Nc4ncns4)cc3F)cc12
InChIKey: RSNMSLWCZGKIHM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of full length human Nav1.7 channel expressed in HEK cells co-expressing human sodium channel subunit beta1 at holding potential -60 mV by automated voltage clamp analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 501.5, ALogP 4.8, HBA 9, HBD 2, PSA 133.23, QED 0.34
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccno1
InChIKey: XFALGGXJSZXQKB-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Apparent binding affinity to Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 377.78, ALogP 2.56, HBA 8, HBD 2, PSA 110.61, QED 0.63
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1nccs1
InChIKey: NUUFFQFOUDMFKT-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Apparent binding affinity to Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 393.85, ALogP 3.02, HBA 8, HBD 2, PSA 97.47, QED 0.62
Compound (SMILES): C=Cc1ccsc1Cn1ccnc1CCc1c(Cl)c(O)cc(O)c1C(=O)OC
InChIKey: SOKPHGVJQKQUCX-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Apparent binding affinity to Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 418.9, ALogP 4.27, HBA 7, HBD 2, PSA 84.58, QED 0.56
Compound (SMILES): C=Cc1ccoc1Cn1ccnc1CCc1c(Cl)c(O)cc(O)c1C(=O)OC
InChIKey: WQFNQDJZYVMXNN-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Apparent binding affinity to Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 402.83, ALogP 3.8, HBA 7, HBD 2, PSA 97.72, QED 0.58
Compound (SMILES): CCc1ccsc1Cn1ccnc1CCc1c(Cl)c(O)cc(O)c1C(=O)OC
InChIKey: VLCZRDHZROXXII-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Apparent binding affinity to Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 420.92, ALogP 4.19, HBA 7, HBD 2, PSA 84.58, QED 0.56
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccccn1
InChIKey: WLPRZUGHQHLASH-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Apparent binding affinity to Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 387.82, ALogP 2.96, HBA 7, HBD 2, PSA 97.47, QED 0.63
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1cccnc1
InChIKey: CBQDSEFXEQGKTF-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Apparent binding affinity to Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 387.82, ALogP 2.96, HBA 7, HBD 2, PSA 97.47, QED 0.63
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1cncnc1
InChIKey: NPTFUCCQTNGDMC-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Apparent binding affinity to Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 9180 nM (pChEMBL 5.039999961853027)
Descriptors: MW 388.81, ALogP 2.36, HBA 8, HBD 2, PSA 110.36, QED 0.62
Compound (SMILES): O=c1ccc(OCCCN2CCOCC2)nn1-c1ccccc1
InChIKey: LUVLPPRAAMSPTP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 66.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 315.37, ALogP 1.33, HBA 6, HBD 0, PSA 56.59, QED 0.75
Compound (SMILES): O=c1ccc(OCCCN2CCCCC2)nn1-c1ccccc1
InChIKey: BULWSHQRXIXQCZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 313.4, ALogP 2.49, HBA 5, HBD 0, PSA 47.36, QED 0.77
Compound (SMILES): CC1CCN(CCCOc2ccc(=O)n(-c3ccccc3)n2)CC1
InChIKey: WHVCMCISJHXTML-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 327.43, ALogP 2.73, HBA 5, HBD 0, PSA 47.36, QED 0.77
Compound (SMILES): CC1CC(C)CN(CCCOc2ccc(=O)n(-c3ccccc3)n2)C1
InChIKey: DXPVMKGODKNCSE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 341.46, ALogP 2.98, HBA 5, HBD 0, PSA 47.36, QED 0.76
Compound (SMILES): O=C1CCN(CCCOc2ccc(=O)n(-c3ccccc3)n2)CC1
InChIKey: OMNAQGPBZGALLE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 327.38, ALogP 1.67, HBA 6, HBD 0, PSA 64.43, QED 0.76
Compound (SMILES): CN1CCN(CCCOc2ccc(=O)n(-c3ccccc3)n2)CC1
InChIKey: VVLACVAODOBZQZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 328.42, ALogP 1.25, HBA 6, HBD 0, PSA 50.6, QED 0.75
Compound (SMILES): CCN1CCN(CCCOc2ccc(=O)n(-c3ccccc3)n2)CC1
InChIKey: DZBINHLBGFOGIK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 342.44, ALogP 1.64, HBA 6, HBD 0, PSA 50.6, QED 0.72
Compound (SMILES): CN1CCCN(CCCOc2ccc(=O)n(-c3ccccc3)n2)CC1
InChIKey: HGJBVORBUODLFB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 342.44, ALogP 1.64, HBA 6, HBD 0, PSA 50.6, QED 0.75
Compound (SMILES): O=c1ccc(OCCCN2CCCC2)nn1-c1ccccc1
InChIKey: LLQLYJLFMRPDLS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 299.37, ALogP 2.1, HBA 5, HBD 0, PSA 47.36, QED 0.77
Compound (SMILES): CN(C)CCCOc1ccc(=O)n(-c2ccccc2)n1
InChIKey: BVWDDLZPBLAYHX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 273.34, ALogP 1.56, HBA 5, HBD 0, PSA 47.36, QED 0.75
Compound (SMILES): Cn1nccc1-c1csc(C(=O)NC2(c3ccc(F)cc3)CCNCC2)c1
InChIKey: NAIQKXKDKHEYMA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin) expressed in Escherichia coli using peptide substrate after 1 hr by HTRF assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 384.48, ALogP 3.3, HBA 5, HBD 2, PSA 58.95, QED 0.73
Compound (SMILES): Cn1ncc(Cl)c1-c1csc(C(=O)NC2(c3ccc(F)cc3)CCNCC2)c1
InChIKey: MUBZXHWRHNPWGD-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin) expressed in Escherichia coli using peptide substrate after 1 hr by HTRF assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 418.93, ALogP 3.95, HBA 5, HBD 2, PSA 58.95, QED 0.67
Compound (SMILES): Cn1ncc(Br)c1-c1csc(C(=O)NC2(c3ccc(F)cc3)CCNCC2)c1
InChIKey: LPMQFBYONXKOIW-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin) expressed in Escherichia coli using peptide substrate after 1 hr by HTRF assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 463.38, ALogP 4.06, HBA 5, HBD 2, PSA 58.95, QED 0.61
Compound (SMILES): Cn1nccc1-c1csc(C(=O)NC2(c3ccc(Cl)c(Cl)c3)CCNCC2)c1
InChIKey: YESJTXPZJYRSEE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin) expressed in Escherichia coli using peptide substrate after 1 hr by HTRF assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 435.38, ALogP 4.46, HBA 5, HBD 2, PSA 58.95, QED 0.64
Compound (SMILES): Cn1ncc(Cl)c1-c1coc(C(=O)NC2(c3ccc(F)cc3)CCNCC2)c1
InChIKey: ZJLKSQGADUGNOE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin) expressed in Escherichia coli using peptide substrate after 1 hr by HTRF assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 402.86, ALogP 3.48, HBA 5, HBD 2, PSA 72.09, QED 0.7
Compound (SMILES): Cn1ncc(Br)c1-c1coc(C(=O)NC2(c3ccc(F)cc3)CCNCC2)c1
InChIKey: CNEGXYDHFCCMQB-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin) expressed in Escherichia coli using peptide substrate after 1 hr by HTRF assay
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 447.31, ALogP 3.59, HBA 5, HBD 2, PSA 72.09, QED 0.64
Compound (SMILES): Cn1ncc(Br)c1-c1coc(C(=O)NC2(c3ccc(Cl)c(Cl)c3)CCNCC2)c1
InChIKey: COKTXHHYCCULDW-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin) expressed in Escherichia coli using peptide substrate after 1 hr by HTRF assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 498.21, ALogP 4.76, HBA 5, HBD 2, PSA 72.09, QED 0.54
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)NC2(c3ccc(F)cc3)CCNCC2)oc1Cl
InChIKey: MEMRHVNWMQWCLF-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin) expressed in Escherichia coli using peptide substrate after 1 hr by HTRF assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 437.3, ALogP 4.13, HBA 5, HBD 2, PSA 72.09, QED 0.64
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)NC2(c3ccc(Cl)c(Cl)c3)CCNCC2)oc1Cl
InChIKey: RCHUICFLEWDCEV-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin) expressed in Escherichia coli using peptide substrate after 1 hr by HTRF assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 488.2, ALogP 5.3, HBA 5, HBD 2, PSA 72.09, QED 0.52