lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1CC(=O)n1sc2ccccc2c1=O
InChIKey: QGZFJAMNGXQLQV-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 199.9 nM (pChEMBL 6.699999809265137)
Descriptors: MW 283.35, ALogP 3.25, HBA 4, HBD 0, PSA 39.07, QED 0.72
Compound (SMILES): Cc1cccc(CC(=O)n2sc3ccccc3c2=O)c1
InChIKey: FGXCHOFOCOXOCJ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 339.2 nM (pChEMBL 6.46999979019165)
Descriptors: MW 283.35, ALogP 3.25, HBA 4, HBD 0, PSA 39.07, QED 0.72
Compound (SMILES): Cc1ccc(CC(=O)n2sc3ccccc3c2=O)cc1
InChIKey: KQZXEDILUFRWGM-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 214.3 nM (pChEMBL 6.670000076293945)
Descriptors: MW 283.35, ALogP 3.25, HBA 4, HBD 0, PSA 39.07, QED 0.72
Compound (SMILES): COc1ccccc1CC(=O)n1sc2ccccc2c1=O
InChIKey: DLYWFYKLKHPATQ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 218.6 nM (pChEMBL 6.659999847412109)
Descriptors: MW 299.35, ALogP 2.95, HBA 5, HBD 0, PSA 48.3, QED 0.75
Compound (SMILES): COc1cccc(CC(=O)n2sc3ccccc3c2=O)c1
InChIKey: PBRJUWKZXWXZNB-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 299.35, ALogP 2.95, HBA 5, HBD 0, PSA 48.3, QED 0.75
Compound (SMILES): COc1ccc(CC(=O)n2sc3ccccc3c2=O)cc1
InChIKey: ZKIZFBPVPUITFA-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 1344 nM (pChEMBL 5.869999885559082)
Descriptors: MW 299.35, ALogP 2.95, HBA 5, HBD 0, PSA 48.3, QED 0.75
Compound (SMILES): O=C(Cc1ccccc1F)n1sc2ccccc2c1=O
InChIKey: KTTPYYAFFJVFFD-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 185.7 nM (pChEMBL 6.730000019073486)
Descriptors: MW 287.31, ALogP 3.09, HBA 4, HBD 0, PSA 39.07, QED 0.73
Compound (SMILES): O=C(Cc1cccc(F)c1)n1sc2ccccc2c1=O
InChIKey: VBLKIMKAYGBRKC-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 898.5 nM (pChEMBL 6.050000190734863)
Descriptors: MW 287.31, ALogP 3.09, HBA 4, HBD 0, PSA 39.07, QED 0.73
Compound (SMILES): O=C(Cc1ccc(F)cc1)n1sc2ccccc2c1=O
InChIKey: VXFLKDDGFADPSO-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 1196 nM (pChEMBL 5.920000076293945)
Descriptors: MW 287.31, ALogP 3.09, HBA 4, HBD 0, PSA 39.07, QED 0.73
Compound (SMILES): O=C(Cc1ccccc1Cl)n1sc2ccccc2c1=O
InChIKey: PLZURAMCVPIGEB-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 192.6 nM (pChEMBL 6.710000038146973)
Descriptors: MW 303.77, ALogP 3.6, HBA 4, HBD 0, PSA 39.07, QED 0.73
Compound (SMILES): O=C(Cc1cccc(Cl)c1)n1sc2ccccc2c1=O
InChIKey: QIOIIQRMCCDEQM-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 271.9 nM (pChEMBL 6.570000171661377)
Descriptors: MW 303.77, ALogP 3.6, HBA 4, HBD 0, PSA 39.07, QED 0.73
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)n1sc2ccccc2c1=O
InChIKey: NMZRNLRSVKUVJC-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 215.1 nM (pChEMBL 6.670000076293945)
Descriptors: MW 303.77, ALogP 3.6, HBA 4, HBD 0, PSA 39.07, QED 0.73
Compound (SMILES): O=C(Cc1ccc(O)cc1)n1sc2ccccc2c1=O
InChIKey: FOGVBUNJXCEAOT-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 326.3 nM (pChEMBL 6.489999771118164)
Descriptors: MW 285.32, ALogP 2.65, HBA 5, HBD 1, PSA 59.3, QED 0.79
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)n1sc2ccccc2c1=O
InChIKey: MYQIKQZBTUPQJR-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 654.3 nM (pChEMBL 6.179999828338623)
Descriptors: MW 338.22, ALogP 4.25, HBA 4, HBD 0, PSA 39.07, QED 0.7
Compound (SMILES): O=C(CCc1ccccc1)n1sc2ccccc2c1=O
InChIKey: OLSIEGWDJFSEDP-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 108.4 nM (pChEMBL 6.960000038146973)
Descriptors: MW 283.35, ALogP 3.34, HBA 4, HBD 0, PSA 39.07, QED 0.74
Compound (SMILES): Cc1cccc(CCC(=O)n2sc3ccccc3c2=O)c1
InChIKey: QMYPHOKIXSLRMB-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 297.38, ALogP 3.64, HBA 4, HBD 0, PSA 39.07, QED 0.74
Compound (SMILES): Cc1ccc(CCC(=O)n2sc3ccccc3c2=O)cc1
InChIKey: DFEUSDFPTOGJKU-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 72.5 nM (pChEMBL 7.139999866485596)
Descriptors: MW 297.38, ALogP 3.64, HBA 4, HBD 0, PSA 39.07, QED 0.74
Compound (SMILES): COc1ccccc1CCC(=O)n1sc2ccccc2c1=O
InChIKey: LWBNNPKCSRJWRE-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 63.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 313.38, ALogP 3.34, HBA 5, HBD 0, PSA 48.3, QED 0.74
Compound (SMILES): COc1cccc(CCC(=O)n2sc3ccccc3c2=O)c1
InChIKey: TXWGTLBORQHCEB-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 313.38, ALogP 3.34, HBA 5, HBD 0, PSA 48.3, QED 0.74
Compound (SMILES): COc1ccc(CCC(=O)n2sc3ccccc3c2=O)cc1
InChIKey: WJGNHRNPMJTWAO-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 51.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 313.38, ALogP 3.34, HBA 5, HBD 0, PSA 48.3, QED 0.74
Compound (SMILES): O=C(CCc1ccccc1F)n1sc2ccccc2c1=O
InChIKey: SAUQPQCMYXHHJG-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 86.9 nM (pChEMBL 7.059999942779541)
Descriptors: MW 301.34, ALogP 3.48, HBA 4, HBD 0, PSA 39.07, QED 0.74
Compound (SMILES): O=C(CCc1cccc(F)c1)n1sc2ccccc2c1=O
InChIKey: MIQOWTZVMDSHBY-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 78.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 301.34, ALogP 3.48, HBA 4, HBD 0, PSA 39.07, QED 0.74
Compound (SMILES): O=C(CCc1ccc(F)cc1)n1sc2ccccc2c1=O
InChIKey: LNQOGDMGNCKCJV-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 59.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 301.34, ALogP 3.48, HBA 4, HBD 0, PSA 39.07, QED 0.74
Compound (SMILES): O=C(CCc1ccccc1Cl)n1sc2ccccc2c1=O
InChIKey: RSWZABGNSYHJJL-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 158.2 nM (pChEMBL 6.800000190734863)
Descriptors: MW 317.8, ALogP 3.99, HBA 4, HBD 0, PSA 39.07, QED 0.73
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)n1sc2ccccc2c1=O
InChIKey: GWEMAMOVSFKYPL-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 72.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 317.8, ALogP 3.99, HBA 4, HBD 0, PSA 39.07, QED 0.73
Compound (SMILES): O=C(CCCc1ccccc1)n1sc2ccccc2c1=O
InChIKey: XZTYLVOBUZQRJN-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 166.3 nM (pChEMBL 6.78000020980835)
Descriptors: MW 297.38, ALogP 3.73, HBA 4, HBD 0, PSA 39.07, QED 0.74
Compound (SMILES): Cc1ccc(CCCC(=O)n2sc3ccccc3c2=O)cc1
InChIKey: GTXNLQVCIHMROL-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 97.9 nM (pChEMBL 7.010000228881836)
Descriptors: MW 311.41, ALogP 4.03, HBA 4, HBD 0, PSA 39.07, QED 0.73
Compound (SMILES): COc1ccc(CCCC(=O)n2sc3ccccc3c2=O)cc1
InChIKey: YZQKWJFJWRAGSA-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 74.9 nM (pChEMBL 7.130000114440918)
Descriptors: MW 327.41, ALogP 3.73, HBA 5, HBD 0, PSA 48.3, QED 0.72
Compound (SMILES): O=C(CCCCc1ccccc1)n1sc2ccccc2c1=O
InChIKey: GQXBVBOSGIYTNU-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 100.9 nM (pChEMBL 7)
Descriptors: MW 311.41, ALogP 4.12, HBA 4, HBD 0, PSA 39.07, QED 0.66
Compound (SMILES): O=C(Cc1cccs1)n1sc2ccccc2c1=O
InChIKey: BURLHWWADQRHGR-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 18080 nM (pChEMBL 4.739999771118164)
Descriptors: MW 275.35, ALogP 3.01, HBA 5, HBD 0, PSA 39.07, QED 0.72
Compound (SMILES): O=C(CCC(=O)n1sc2ccccc2c1=O)c1cccs1
InChIKey: IRZYVIBRQPMBSG-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 56.7 nM (pChEMBL 7.25)
Descriptors: MW 317.39, ALogP 3.43, HBA 6, HBD 0, PSA 56.14, QED 0.69
Compound (SMILES): O=C(CCCc1cccs1)n1sc2ccccc2c1=O
InChIKey: SKWCEVYBZPAJGK-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 115.1 nM (pChEMBL 6.940000057220459)
Descriptors: MW 303.41, ALogP 3.79, HBA 5, HBD 0, PSA 39.07, QED 0.74
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)n1sc2ccccc2c1=O
InChIKey: VMPMJRSSYGKAFD-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 345.42, ALogP 4.61, HBA 4, HBD 0, PSA 39.07, QED 0.54
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)n1sc2ccccc2c1=O
InChIKey: PAPREHNJYFBQSL-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 296.7 nM (pChEMBL 6.53000020980835)
Descriptors: MW 319.38, ALogP 4.1, HBA 4, HBD 0, PSA 39.07, QED 0.56
Compound (SMILES): O=C(Cc1ccc2c(c1)CCO2)n1sc2ccccc2c1=O
InChIKey: GDXMRGIYSQTDEQ-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 185.1 nM (pChEMBL 6.730000019073486)
Descriptors: MW 311.36, ALogP 2.88, HBA 5, HBD 0, PSA 48.3, QED 0.73
Compound (SMILES): Oc1c(Br)cc(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CSCC3)cc1Br
InChIKey: MZFGRMKBDACJRY-ZVBGSRNCSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR kinase (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 529.26, ALogP 3.78, HBA 8, HBD 2, PSA 82.87, QED 0.46
Compound (SMILES): COc1cc(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CSCC3)cc(OC)c1O
InChIKey: AIFHWHSQHAFQTF-SRZZPIQSSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR kinase (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 431.52, ALogP 2.27, HBA 10, HBD 2, PSA 101.33, QED 0.53
Compound (SMILES): Oc1ccc(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CSCC3)cc1Br
InChIKey: YPNNOIDFOUHPKJ-KEBDBYFISA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR kinase (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 450.36, ALogP 3.02, HBA 8, HBD 2, PSA 82.87, QED 0.55
Compound (SMILES): O=S1(=O)CCc2nc(N/N=C/c3cc(Br)c(O)c(Br)c3)nc(N3CCOCC3)c2C1
InChIKey: HSBRQRGLOKBFEP-ZVBGSRNCSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR kinase (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 561.26, ALogP 2.46, HBA 9, HBD 2, PSA 117.01, QED 0.43
Compound (SMILES): COc1cc(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)CC3)cc(OC)c1O
InChIKey: HENGOSXRXDHGSQ-SRZZPIQSSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR kinase (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 463.52, ALogP 0.95, HBA 11, HBD 2, PSA 135.47, QED 0.47
Compound (SMILES): Cn1c(-c2ccco2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIKey: YEDQLHZXLKIEDR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 343.31, ALogP 1.81, HBA 6, HBD 2, PSA 97.36, QED 0.75
Compound (SMILES): Cn1c(C2=CCOC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIKey: ONPKMIYEKBFJSF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 345.33, ALogP 0.97, HBA 6, HBD 2, PSA 93.45, QED 0.86
Compound (SMILES): Cn1c(C2CCOC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIKey: YFSHCUFOGWJTAO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 347.35, ALogP 1.06, HBA 6, HBD 2, PSA 93.45, QED 0.86
Compound (SMILES): Cn1c(C2COCC2O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIKey: JSWPMVDXMZQKBQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 363.35, ALogP 0.03, HBA 7, HBD 3, PSA 113.68, QED 0.71
Compound (SMILES): CSC1COCC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: JDRPVKFHRSSYPE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 393.44, ALogP 1.4, HBA 7, HBD 2, PSA 93.45, QED 0.8
Compound (SMILES): Cn1c(C2(C)CCCO2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIKey: GBIBBMWXGBULAP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 361.37, ALogP 1.58, HBA 6, HBD 2, PSA 93.45, QED 0.86
Compound (SMILES): Cn1c(C2(C)CCCS2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIKey: SJTGUAIXCKNKQQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 377.44, ALogP 2.3, HBA 6, HBD 2, PSA 84.22, QED 0.85
Compound (SMILES): Cn1c(C2CCOCC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIKey: UWLIRALYPQEHMO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 361.37, ALogP 1.45, HBA 6, HBD 2, PSA 93.45, QED 0.86
Compound (SMILES): Cn1c(C2CCCCO2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIKey: YMHFTOMTCCFRNK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 361.37, ALogP 1.8, HBA 6, HBD 2, PSA 93.45, QED 0.87
Compound (SMILES): Cn1c(C2CCOC2)nc(C(=O)NCc2ccc(F)cc2S(C)(=O)=O)c(O)c1=O
InChIKey: AXWBLVOQZVGVSM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 425.44, ALogP 0.46, HBA 8, HBD 2, PSA 127.59, QED 0.71
Compound (SMILES): CN(C)S(=O)(=O)c1cc(F)ccc1CNC(=O)c1nc(C2CCOC2)n(C)c(=O)c1O
InChIKey: FSMARROOKZZWJX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 454.48, ALogP 0.31, HBA 8, HBD 2, PSA 130.83, QED 0.64
Compound (SMILES): Cn1c(C2CCOC2)nc(C(=O)NCc2ccc(F)cc2N2CCCCS2(=O)=O)c(O)c1=O
InChIKey: XFUNUTLEVXBIFL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 480.52, ALogP 0.99, HBA 8, HBD 2, PSA 130.83, QED 0.65
Compound (SMILES): Cn1c(C2CCOC2)nc(C(=O)NCc2ccc(F)cc2-n2cncn2)c(O)c1=O
InChIKey: FQNCLQBMLDMZCA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 414.4, ALogP 0.64, HBA 9, HBD 2, PSA 124.16, QED 0.63
Compound (SMILES): Cc1ncnn1-c1cc(F)ccc1CNC(=O)c1nc(C2CCOC2)n(C)c(=O)c1O
InChIKey: GBZVOYZIAPKRDQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 428.42, ALogP 0.95, HBA 9, HBD 2, PSA 124.16, QED 0.62
Compound (SMILES): Cc1cnnn1-c1cc(F)ccc1CNC(=O)c1nc(C2CCOC2)n(C)c(=O)c1O
InChIKey: SLWYUJVCKLWTGV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 428.42, ALogP 0.95, HBA 9, HBD 2, PSA 124.16, QED 0.62
Compound (SMILES): Cn1ncnc1-c1cc(F)ccc1CNC(=O)c1nc(C2CCOC2)n(C)c(=O)c1O
InChIKey: VNLAXPSXQWQHOY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 428.42, ALogP 0.85, HBA 9, HBD 2, PSA 124.16, QED 0.62
Compound (SMILES): Cn1cnnc1-c1cc(F)ccc1CNC(=O)c1nc(C2CCOC2)n(C)c(=O)c1O
InChIKey: MSHIMSJOYGFYNB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 428.42, ALogP 0.85, HBA 9, HBD 2, PSA 124.16, QED 0.62
Compound (SMILES): Cn1c(C2CCOC2)nc(C(=O)NCc2ccc(F)cc2N2CCN(C(C)(C)C)S2(=O)=O)c(O)c1=O
InChIKey: UDWMEZOSHUGYOG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 523.59, ALogP 1.22, HBA 8, HBD 2, PSA 134.07, QED 0.6
Compound (SMILES): CN1C(C)(C)CN(c2cc(F)ccc2CNC(=O)c2nc(C3CCOC3)n(C)c(=O)c2O)S1(=O)=O
InChIKey: JYELQJPRWOTTBL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 509.56, ALogP 0.83, HBA 8, HBD 2, PSA 134.07, QED 0.61
Compound (SMILES): CN1CCN(c2cc(F)ccc2CNC(=O)c2nc(C3CCOC3)n(C)c(=O)c2O)C1=O
InChIKey: KUXQWPGTVKYTOX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 445.45, ALogP 0.93, HBA 7, HBD 2, PSA 117, QED 0.71
Compound (SMILES): COCCN1CCN(c2cc(F)ccc2CNC(=O)c2nc(C3CCOC3)n(C)c(=O)c2O)C1=O
InChIKey: MWOWPHYFPJLZBJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 489.5, ALogP 0.95, HBA 8, HBD 2, PSA 126.23, QED 0.57
Compound (SMILES): Cn1c(C2CCOCC2)nc(C(=O)NCc2ccc(F)cc2S(C)(=O)=O)c(O)c1=O
InChIKey: GNPUYPCSSXYVNR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 439.47, ALogP 0.85, HBA 8, HBD 2, PSA 127.59, QED 0.71
Compound (SMILES): CN(C)S(=O)(=O)c1cc(F)ccc1CNC(=O)c1nc(C2CCOCC2)n(C)c(=O)c1O
InChIKey: VIXSQLLJOWOFDW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 468.51, ALogP 0.7, HBA 8, HBD 2, PSA 130.83, QED 0.64
Compound (SMILES): Cn1c(C2CCOCC2)nc(C(=O)NCc2ccc(F)cc2N2CCCCS2(=O)=O)c(O)c1=O
InChIKey: BWVZWKYMWWPRBX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 494.55, ALogP 1.38, HBA 8, HBD 2, PSA 130.83, QED 0.64
Compound (SMILES): Cn1c(C2CCOCC2)nc(C(=O)NCc2ccc(F)cc2-n2cncn2)c(O)c1=O
InChIKey: XRXPSCNUDBVWJE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 428.42, ALogP 1.03, HBA 9, HBD 2, PSA 124.16, QED 0.62
Compound (SMILES): Cc1ncnn1-c1cc(F)ccc1CNC(=O)c1nc(C2CCOCC2)n(C)c(=O)c1O
InChIKey: WXPMGIBOQDTYOC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 442.45, ALogP 1.34, HBA 9, HBD 2, PSA 124.16, QED 0.61
Compound (SMILES): Cc1cnnn1-c1cc(F)ccc1CNC(=O)c1nc(C2CCOCC2)n(C)c(=O)c1O
InChIKey: KCYDCUJLFCSMKX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 442.45, ALogP 1.34, HBA 9, HBD 2, PSA 124.16, QED 0.61
Compound (SMILES): Cn1ncnc1-c1cc(F)ccc1CNC(=O)c1nc(C2CCOCC2)n(C)c(=O)c1O
InChIKey: LQCPHYOUQIUBMP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 442.45, ALogP 1.24, HBA 9, HBD 2, PSA 124.16, QED 0.61
Compound (SMILES): Cn1c(C2CCOCC2)nc(C(=O)NCc2ccc(F)cc2N2CCN(C(C)(C)C)S2(=O)=O)c(O)c1=O
InChIKey: XESKIKFUQNEPGO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 537.61, ALogP 1.61, HBA 8, HBD 2, PSA 134.07, QED 0.59
Compound (SMILES): CN1C(C)(C)CN(c2cc(F)ccc2CNC(=O)c2nc(C3CCOCC3)n(C)c(=O)c2O)S1(=O)=O
InChIKey: VSUMUXSYGVEZBP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 523.59, ALogP 1.22, HBA 8, HBD 2, PSA 134.07, QED 0.6
Compound (SMILES): CCn1c(Nc2ccccc2)nc2ccsc2c1=O
InChIKey: HBBNMYZHYPBILK-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A (unknown origin)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 271.35, ALogP 3.22, HBA 5, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CCn1c(Nc2ccccc2C)nc2ccsc2c1=O
InChIKey: XXUPKIQPAUKGOL-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A (unknown origin)
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 285.37, ALogP 3.53, HBA 5, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CCn1c(Nc2cccc(C)c2)nc2ccsc2c1=O
InChIKey: FYTIPQDNHIBVOX-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 285.37, ALogP 3.53, HBA 5, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CCn1c(Nc2ccc(C)cc2)nc2ccsc2c1=O
InChIKey: CCPMJFCBBUOXBM-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 285.37, ALogP 3.53, HBA 5, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CCc1ccccc1Nc1nc2ccsc2c(=O)n1CC
InChIKey: WHHCGDBEOYWELX-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 299.4, ALogP 3.78, HBA 5, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CCn1c(Nc2ccccc2C#N)nc2ccsc2c1=O
InChIKey: FSHLSXKQTBBNKX-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A (unknown origin)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 296.36, ALogP 3.09, HBA 6, HBD 1, PSA 70.71, QED 0.81
Compound (SMILES): CCn1c(Nc2ccccc2F)nc2ccsc2c1=O
InChIKey: HHWRQHJOJWGOAB-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A (unknown origin)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 289.34, ALogP 3.36, HBA 5, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CCn1c(Nc2ccccc2Cl)nc2ccsc2c1=O
InChIKey: ARIOWMVIGYEMAF-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A (unknown origin)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 305.79, ALogP 3.87, HBA 5, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CCn1c(Nc2cccnc2)nc2ccsc2c1=O
InChIKey: FRVWJUYTMOAJOL-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 272.33, ALogP 2.62, HBA 6, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): CCn1c(Nc2ccncc2)nc2ccsc2c1=O
InChIKey: UQFWXIXPSJFXEM-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A (unknown origin)
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 272.33, ALogP 2.62, HBA 6, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): CCn1c(Nc2ccncc2F)nc2ccsc2c1=O
InChIKey: MLKUQBYTTYWBMW-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 290.32, ALogP 2.76, HBA 6, HBD 1, PSA 59.81, QED 0.81
Compound (SMILES): CCn1c(Nc2ccncc2F)nc2c(C#N)csc2c1=O
InChIKey: NQPLLPITSSKYQA-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 315.33, ALogP 2.63, HBA 7, HBD 1, PSA 83.6, QED 0.8
Compound (SMILES): CCn1c(Nc2ccncc2F)nc2c(C(C)O)csc2c1=O
InChIKey: NAAQIZQJJJGURC-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A (unknown origin)
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 334.38, ALogP 2.81, HBA 7, HBD 2, PSA 80.04, QED 0.77
Compound (SMILES): CCn1c(Nc2ccncc2F)nc2c(C(C)(C)O)csc2c1=O
InChIKey: XOHAWIWJMGSBAH-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A (unknown origin)
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 348.4, ALogP 2.98, HBA 7, HBD 2, PSA 80.04, QED 0.76
Compound (SMILES): CCn1c(Nc2ccncc2F)nc2c(CCCO)csc2c1=O
InChIKey: AABLQBRGBFMNIT-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A (unknown origin)
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 348.4, ALogP 2.68, HBA 7, HBD 2, PSA 80.04, QED 0.72
Compound (SMILES): CCn1c(Nc2ccncc2F)nc2c(C3CCN(C(=O)OC)CC3)csc2c1=O
InChIKey: HQKUXNBKAFHBHJ-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A (unknown origin)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 431.49, ALogP 3.7, HBA 8, HBD 1, PSA 89.35, QED 0.68
Compound (SMILES): CCn1c(Nc2ccncc2F)nc2c(C3CCCN(C(=O)OC)C3)csc2c1=O
InChIKey: XSNLHLHGJSLJQA-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A (unknown origin)
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 431.49, ALogP 3.7, HBA 8, HBD 1, PSA 89.35, QED 0.68
Compound (SMILES): CCn1c(Nc2ccncc2F)nc2c(C3CCCN(C(=O)C(C)(C)CO)C3)csc2c1=O
InChIKey: DVOSPTOWEQEYQB-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 473.57, ALogP 3.48, HBA 8, HBD 2, PSA 100.35, QED 0.57
Compound (SMILES): CCn1c(Nc2ccncc2F)nc2c(C3CCCN(C(=O)C4(C#N)CC4)C3)csc2c1=O
InChIKey: OZGMVFAOJFAKML-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A (unknown origin)
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 466.54, ALogP 3.77, HBA 8, HBD 1, PSA 103.91, QED 0.61
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccc(Oc2nc3c([nH]c(=O)n3Cc3ccc(O)cc3)c3ncccc23)cc1
InChIKey: RAEIYAXTEDFAEB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 substrate incubated for 60 mins by ELISA method
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 554.61, ALogP 3.27, HBA 9, HBD 3, PSA 134.6, QED 0.24
Compound (SMILES): COc1cc(NCc2ccc3cnc4[nH]c(=O)n(Cc5ccccc5)c4c3n2)ccn1
InChIKey: XZVWZCRFLQMDCI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 substrate incubated for 60 mins by ELISA method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 412.45, ALogP 3.34, HBA 7, HBD 2, PSA 97.72, QED 0.44
Compound (SMILES): O=c1[nH]c2ncc3ccc(CNc4ccc5ncccc5c4)nc3c2n1Cc1ccccc1
InChIKey: LMRRTRWNHAWLJJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 substrate incubated for 60 mins by ELISA method
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.49, ALogP 4.48, HBA 6, HBD 2, PSA 88.49, QED 0.42
Compound (SMILES): O=C(Nc1ccc(Oc2nc3c([nH]c(=O)n3CCN3CCNCC3)c3ncccc23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: YKLMCGKMWNBRBT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 substrate incubated for 60 mins by ELISA method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 638.63, ALogP 3.65, HBA 10, HBD 3, PSA 139.17, QED 0.23
Compound (SMILES): C[C@](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)OCc1cccc(N)c1)(C(=O)N[C@@H](CC(N)=O)C(N)=O)c1ccc(OP(=O)(O)O)cc1
InChIKey: CAQTYJGZCGRTBL-FOUYOVOOSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to Grb2 SH2 domain (60 to 151) (unknown origin) expressed in Escherichia coli BL21(DE3) after overnight incubation by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 766.59, ALogP -0.07, HBA 11, HBD 10, PSA 342.25, QED 0.06
Compound (SMILES): C=C1CC/C=C/CC[C@@H]2[C@@H]1CC2(C)C
InChIKey: NSBBNKZXPXCEKG-IJWDBEHRSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPAR-alpha (unknown origin) expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 9580 nM (pChEMBL 5.019999980926514)
Descriptors: MW 190.33, ALogP 4.34, HBA 0, HBD 0, PSA 0, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)C(CCCNC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(CCCNC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: NLCWRFLRGPGORN-IHRILNMWSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF1 from CXCR4 (unknown origin) expressed in CHO cells
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 2107.52
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: KQDMVCXJBHOANX-LNDHEDFZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF1 from CXCR4 (unknown origin) expressed in CHO cells
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 2108.46
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)C(CCNc1ccc([N+](=O)[O-])c2nonc12)NC(=O)c1ccccc1)C(N)=O
InChIKey: VOHGFGFPNNJOFE-UBTNMLOSSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]GR100679 from NK2 receptor (unknown origin) expressed in CHO/T cells
Measurement: Ki = 1.349 nM (pChEMBL 8.869999885559082)
Descriptors: MW 1096.22
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CCCNc1ccc([N+](=O)[O-])c2nonc12)NC(=O)c1ccccc1)C(N)=O
InChIKey: HYKCXAOAAIQPOE-AWSLGLKCSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]GR100679 from NK2 receptor (unknown origin) expressed in CHO/T cells
Measurement: Ki = 1.445 nM (pChEMBL 8.84000015258789)
Descriptors: MW 1110.24
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNc1ccc([N+](=O)[O-])c2nonc12)NC(=O)c1ccccc1)C(N)=O
InChIKey: JHTXOAZTMAHWSM-UITSJQIPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]GR100679 from NK2 receptor (unknown origin) expressed in CHO/T cells
Measurement: Ki = 1.479 nM (pChEMBL 8.829999923706055)
Descriptors: MW 1174.33
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNCC(=O)Nc1ccc([N+](=O)[O-])c2nonc12)NC(=O)c1ccccc1)C(N)=O
InChIKey: NZMBCWVCQGGYMW-IOPBEYLOSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]GR100679 from NK2 receptor (unknown origin) expressed in CHO/T cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1181.32
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)Nc1ccc([N+](=O)[O-])c2nonc12)C(C)C)C(N)=O
InChIKey: YWBFTJIACWLYAL-JYTZCBOFSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]GR100679 from NK2 receptor (unknown origin) expressed in CHO/T cells
Measurement: Ki = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 911.97, ALogP -0.46, HBA 15, HBD 10, PSA 369.31, QED 0.03
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)Nc1ccc([N+](=O)[O-])c2nonc12)[C@@H](C)O)C(C)C)C(N)=O
InChIKey: SBZWJZNASZUXJB-DWPIJPHWSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]GR100679 from NK2 receptor (unknown origin) expressed in CHO/T cells
Measurement: Ki = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 1296.43
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C(CCNc1ccc([N+](=O)[O-])c2nonc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(N)=O
InChIKey: STJNSGYDFCDVJA-YWAAILJDSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]GR100679 from NK2 receptor (unknown origin) expressed in CHO/T cells
Measurement: Ki = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 955, ALogP -1.59, HBA 16, HBD 11, PSA 398.41, QED 0.03
Compound (SMILES): COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c1
InChIKey: QINPEPAQOBZPOF-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of N-terminal tagged full-length human VPS34 by luciferase-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 541.03, ALogP 4.51, HBA 8, HBD 4, PSA 148.33, QED 0.25
Compound (SMILES): COc1ccc(OC)c(Nc2nccnc2NS(=O)(=O)c2cccc(NC(C)=O)c2)c1
InChIKey: NCZPVBNAYVUZAA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Inhibition of human GDT-fused recombinant PI3K-C2beta assessed as residual activity by nonradiometric ADP-Glo assay
Measurement: IC50 = 44800 nM (pChEMBL 4.349999904632568)
Descriptors: MW 443.49, ALogP 3, HBA 8, HBD 3, PSA 131.54, QED 0.48
Compound (SMILES): COc1ccc(OC)c(Nc2nccnc2NS(=O)(=O)c2cccc(C(=O)O)c2)c1
InChIKey: XXNWVWUJFIZBAQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Inhibition of human GDT-fused recombinant PI3K-C2beta assessed as residual activity by nonradiometric ADP-Glo assay
Measurement: IC50 = 61200 nM (pChEMBL 4.210000038146973)
Descriptors: MW 430.44, ALogP 2.74, HBA 8, HBD 3, PSA 139.74, QED 0.49
Compound (SMILES): COc1cc(Nc2nccnc2NS(=O)(=O)c2cccc(N)c2)cc(OC)c1
InChIKey: ISLARFWIZBJRBF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Inhibition of human GDT-fused recombinant PI3K-C2beta assessed as residual activity by nonradiometric ADP-Glo assay
Measurement: IC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 401.45, ALogP 2.62, HBA 8, HBD 3, PSA 128.46, QED 0.52
Compound (SMILES): O=S(=O)(Nc1nccnc1Nc1cc(O)ccc1Cl)c1ccccc1
InChIKey: WSPCOBGPMKQBAU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Inhibition of human GDT-fused recombinant PI3K-C2beta assessed as residual activity by nonradiometric ADP-Glo assay
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 376.83, ALogP 3.38, HBA 6, HBD 3, PSA 104.21, QED 0.63
Compound (SMILES): CCCCCCc1ccc(Oc2ccccc2C#N)c(O)c1
InChIKey: RPZKERMNVCALKE-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: Ki = 2.14 nM (pChEMBL 8.670000076293945)
Descriptors: MW 295.38, ALogP 5.18, HBA 3, HBD 1, PSA 53.25, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(O)cc2)cc1
InChIKey: GMOBYFRCKHKXDW-UHFFFAOYSA-N
Target: Cytochrome b-c1 complex subunit 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P14927
Assay: Modulation of UQCRB in human HepG2 cells assessed as inhibition of HIF-1alpha for 4 hrs under 1%O2 by Western blot analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 263.32, ALogP 2.5, HBA 3, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2ccc(O)cc2)cc1
InChIKey: IERBZJSXDFMRQN-UHFFFAOYSA-N
Target: Cytochrome b-c1 complex subunit 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P14927
Assay: Modulation of UQCRB in human HepG2 cells assessed as inhibition of HIF-1alpha for 4 hrs under 1%O2 by Western blot analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 277.35, ALogP 2.76, HBA 3, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(O)c3ccccc23)cc1
InChIKey: BKEZPAKTGANESH-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 200 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 355.46, ALogP 4.64, HBA 3, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(O)c3ncccc23)cc1
InChIKey: GMVIQOFCAZWKRR-UHFFFAOYSA-N
Target: Cytochrome b-c1 complex subunit 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P14927
Assay: Modulation of UQCRB in human HepG2 cells assessed as inhibition of HIF-1alpha for 4 hrs under 1%O2 by Western blot analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.45, ALogP 4.04, HBA 4, HBD 2, PSA 79.29, QED 0.69
Compound (SMILES): O=S(=O)(Nc1ccc(O)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: SZOPCHOOHZIDKC-UHFFFAOYSA-N
Target: Cytochrome b-c1 complex subunit 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P14927
Assay: Modulation of UQCRB in human HepG2 cells assessed as inhibition of HIF-1alpha for 4 hrs under 1%O2 by Western blot analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 325.39, ALogP 3.86, HBA 3, HBD 2, PSA 66.4, QED 0.72