lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CC[C@H](N)C3)c21
InChIKey: PHWHNHYZZNJPLB-QMMMGPOBSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): CN[C@H]1CC[C@@H](N2CCc3ccc(NC(=N)c4cccs4)cc32)CC1
InChIKey: HGVUTNMCDMGTOE-WOVMCDHWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant norepinephrine transporter expressed in CHO cells after 120 mins
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 354.52, ALogP 4.08, HBA 4, HBD 3, PSA 51.15, QED 0.57
Compound (SMILES): C[C@@](CCc1ccc(-c2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: GDYIQUFNICPYHF-GOSISDBHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.44, ALogP 2.59, HBA 4, HBD 2, PSA 83.47, QED 0.62
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1
InChIKey: LFGACFGWTJMDPZ-ALFLXDJESA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human N-terminal GST-tagged PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells measured after 1 hr by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.46, ALogP 4.02, HBA 4, HBD 1, PSA 79.37, QED 0.66
Compound (SMILES): CC(Oc1ccccc1CC1CC1)C1=NCCN1
InChIKey: SEKAQUSPSDPIAN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells after 240 secs by patch clamp assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 244.34, ALogP 2.41, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C(C)(F)F)nc2n1
InChIKey: OIZSVTOIBNSVOS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibition of C-terminal His6-tagged rat DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 415.34, ALogP 5.95, HBA 5, HBD 1, PSA 55.11, QED 0.54
Compound (SMILES): NC(=O)C[S+]([O-])Cc1ccccc1-c1ccc(Cl)cc1
InChIKey: NGKMIRWLVJBBBI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of rat DAT
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 307.8, ALogP 2.74, HBA 2, HBD 1, PSA 66.15, QED 0.86
Compound (SMILES): CC(=O)c1cc(-c2ccccn2)c2ccccn12
InChIKey: WOSGOHDUUBVSBO-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Displacement of biotinylated peptide from recombinant His6-TEV fused human BAZ2B expressed in Escherichia coli incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 236.27, ALogP 3.2, HBA 3, HBD 0, PSA 34.37, QED 0.64
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCOCC2)cc1
InChIKey: AYHCJXIBRDMYBV-QGZVFWFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.47, ALogP 2.45, HBA 5, HBD 0, PSA 42.01, QED 0.53
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)cc3)c12
InChIKey: DFFVLCZIIWJVNO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK2 by ADP glo kinase assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 428.5, ALogP 4.72, HBA 4, HBD 4, PSA 111.8, QED 0.37
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCCC2)n1
InChIKey: WUDBUIUHVNECTM-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of CK1epsilon
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 337.4, ALogP 4.23, HBA 5, HBD 1, PSA 69.62, QED 0.78
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(C3CC3)cc2Cl)c1
InChIKey: PFWVGKROPKKEDW-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate after 5 to 30 mins by LC-MS/MS analysis
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 609.5, ALogP 6.76, HBA 5, HBD 3, PSA 121.8, QED 0.25
Compound (SMILES): COc1ccc([C@]2(O)CC[C@H](N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1.CS(=O)(=O)O
InChIKey: SOUKAJZEGIHVAV-VXBHWDOESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 520.55, ALogP 2.86, HBA 6, HBD 3, PSA 103.79, QED 0.52
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: QOSMEMHKXNNIGG-SSEXGKCCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 639.83, ALogP 4.07, HBA 6, HBD 0, PSA 95.07, QED 0.37
Compound (SMILES): COc1cc(NCC2CCNCC2)nc2c1nnn2-c1cccc(OC(F)(F)F)c1
InChIKey: ZJDHFPFSTLUYKA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 by luminescent assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 422.41, ALogP 3.13, HBA 8, HBD 2, PSA 86.12, QED 0.63
Compound (SMILES): COc1ccc(N2Cc3cnc(Nc4ccccc4)nc3N([C@@H]3CC[C@@H](O)C3)C2=O)cc1
InChIKey: NDEFXZOKPREYOV-WOJBJXKFSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human recombinant His-tagged intracellular domain of PDGFR using biotin-EEEEYFELV as substrate by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 431.5, ALogP 4.09, HBA 6, HBD 2, PSA 90.82, QED 0.63
Compound (SMILES): CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
InChIKey: MHXGEROHKGDZGO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of Yes1 (unknown origin) assessed as kinase-dependent enzymatic production of ADP from ATP using coupled luminescence-based reaction by ADP-Glo kinase assay
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 405.42, ALogP 4.05, HBA 6, HBD 1, PSA 54.69, QED 0.69
Compound (SMILES): FC(F)(F)c1ccccc1-c1ccc2[nH]c(/C=C/C3CCCCC3)nc2c1
InChIKey: UJDYXOAGLLGCSW-JLHYYAGUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.42, ALogP 6.84, HBA 1, HBD 1, PSA 28.68, QED 0.54
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CC[C@H](N)C3)c21
InChIKey: PHWHNHYZZNJPLB-QMMMGPOBSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C[C@@](CCc1ccc(-c2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: GDYIQUFNICPYHF-GOSISDBHSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of human MMP10
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.44, ALogP 2.59, HBA 4, HBD 2, PSA 83.47, QED 0.62
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1
InChIKey: LFGACFGWTJMDPZ-ALFLXDJESA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length recombinant human N-terminal GST-tagged PARP1 expressed in Baculovirus infected Sf9 cells using TACS-Sapphire as substrate measured after 1 hr by colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.46, ALogP 4.02, HBA 4, HBD 1, PSA 79.37, QED 0.66
Compound (SMILES): Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C(C)(F)F)nc2n1
InChIKey: OIZSVTOIBNSVOS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 415.34, ALogP 5.95, HBA 5, HBD 1, PSA 55.11, QED 0.54
Compound (SMILES): NC(=O)C[S+]([O-])Cc1ccccc1-c1ccc(Cl)cc1
InChIKey: NGKMIRWLVJBBBI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of rat DAT-mediated uptake
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 307.8, ALogP 2.74, HBA 2, HBD 1, PSA 66.15, QED 0.86
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCCC2)n1
InChIKey: WUDBUIUHVNECTM-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of Casein kinase 1 delta
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 337.4, ALogP 4.23, HBA 5, HBD 1, PSA 69.62, QED 0.78
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(C3CC3)cc2Cl)c1
InChIKey: PFWVGKROPKKEDW-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes assessed as paclitaxel 6-hydroxylation after 5 to 30 mins by LC-MS/MS analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 609.5, ALogP 6.76, HBA 5, HBD 3, PSA 121.8, QED 0.25
Compound (SMILES): COc1ccc([C@]2(O)CC[C@H](N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1.CS(=O)(=O)O
InChIKey: SOUKAJZEGIHVAV-VXBHWDOESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 520.55, ALogP 2.86, HBA 6, HBD 3, PSA 103.79, QED 0.52
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: QOSMEMHKXNNIGG-SSEXGKCCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 639.83, ALogP 4.07, HBA 6, HBD 0, PSA 95.07, QED 0.37
Compound (SMILES): COc1cc(NCC2CCNCC2)nc2c1nnn2-c1cccc(OC(F)(F)F)c1
InChIKey: ZJDHFPFSTLUYKA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 by luminescent assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 422.41, ALogP 3.13, HBA 8, HBD 2, PSA 86.12, QED 0.63
Compound (SMILES): COc1ccc(N2Cc3cnc(Nc4ccccc4)nc3N([C@@H]3CC[C@@H](O)C3)C2=O)cc1
InChIKey: NDEFXZOKPREYOV-WOJBJXKFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant His-tagged intracellular domain of EGFR using biotin-EEEEYFELV as substrate by HTRF assay
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 431.5, ALogP 4.09, HBA 6, HBD 2, PSA 90.82, QED 0.63
Compound (SMILES): CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
InChIKey: MHXGEROHKGDZGO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp method
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 405.42, ALogP 4.05, HBA 6, HBD 1, PSA 54.69, QED 0.69
Compound (SMILES): FC(F)(F)c1ccccc1-c1ccc2[nH]c(/C=C/C3CCCCC3)nc2c1
InChIKey: UJDYXOAGLLGCSW-JLHYYAGUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.42, ALogP 6.84, HBA 1, HBD 1, PSA 28.68, QED 0.54
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CC[C@H](N)C3)c21
InChIKey: PHWHNHYZZNJPLB-QMMMGPOBSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C[C@@](CCc1ccc(-c2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: GDYIQUFNICPYHF-GOSISDBHSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP12
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 347.44, ALogP 2.59, HBA 4, HBD 2, PSA 83.47, QED 0.62
Compound (SMILES): Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C(C)(F)F)nc2n1
InChIKey: OIZSVTOIBNSVOS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks patch clamp electrophysiology assay
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 415.34, ALogP 5.95, HBA 5, HBD 1, PSA 55.11, QED 0.54
Compound (SMILES): NC(=O)C[S+]([O-])Cc1ccccc1-c1ccc(Cl)cc1
InChIKey: NGKMIRWLVJBBBI-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of rat NET-mediated uptake
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 307.8, ALogP 2.74, HBA 2, HBD 1, PSA 66.15, QED 0.86
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCCC2)n1
InChIKey: WUDBUIUHVNECTM-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of Casein kinase 1 epsilon
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 337.4, ALogP 4.23, HBA 5, HBD 1, PSA 69.62, QED 0.78
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(C3CC3)cc2Cl)c1
InChIKey: PFWVGKROPKKEDW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate after 5 to 30 mins by LC-MS/MS analysis
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 609.5, ALogP 6.76, HBA 5, HBD 3, PSA 121.8, QED 0.25
Compound (SMILES): COc1ccc([C@]2(O)CC[C@H](N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1.CS(=O)(=O)O
InChIKey: SOUKAJZEGIHVAV-VXBHWDOESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 520.55, ALogP 2.86, HBA 6, HBD 3, PSA 103.79, QED 0.52
Compound (SMILES): COc1cc(NCC2CCNCC2)nc2c1nnn2-c1cccc(OC(F)(F)F)c1
InChIKey: ZJDHFPFSTLUYKA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by luminescent assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 422.41, ALogP 3.13, HBA 8, HBD 2, PSA 86.12, QED 0.63
Compound (SMILES): CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
InChIKey: MHXGEROHKGDZGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 405.42, ALogP 4.05, HBA 6, HBD 1, PSA 54.69, QED 0.69
Compound (SMILES): FC(F)(F)c1ccccc1-c1ccc2[nH]c(/C=C/C3CCCCC3)nc2c1
InChIKey: UJDYXOAGLLGCSW-JLHYYAGUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.42, ALogP 6.84, HBA 1, HBD 1, PSA 28.68, QED 0.54
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CC[C@H](N)C3)c21
InChIKey: PHWHNHYZZNJPLB-QMMMGPOBSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C[C@@](CCc1ccc(-c2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: GDYIQUFNICPYHF-GOSISDBHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: Ki = 7730 nM (pChEMBL 5.110000133514404)
Descriptors: MW 347.44, ALogP 2.59, HBA 4, HBD 2, PSA 83.47, QED 0.62
Compound (SMILES): Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C(C)(F)F)nc2n1
InChIKey: OIZSVTOIBNSVOS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibition of N-terminal His6-tagged rat DHODH expressed in Escherichia coli BL21 expressed in Escherichia coli BL21 using L-DHO as substrate and CoQ as co-substrate by DCIP dye based spectrophotometric assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 415.34, ALogP 5.95, HBA 5, HBD 1, PSA 55.11, QED 0.54
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCCC2)n1
InChIKey: WUDBUIUHVNECTM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 337.4, ALogP 4.23, HBA 5, HBD 1, PSA 69.62, QED 0.78
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(C3CC3)cc2Cl)c1
InChIKey: PFWVGKROPKKEDW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate after 5 to 30 mins by LC-MS/MS analysis
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 609.5, ALogP 6.76, HBA 5, HBD 3, PSA 121.8, QED 0.25
Compound (SMILES): COc1ccc([C@]2(O)CC[C@H](N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1.CS(=O)(=O)O
InChIKey: SOUKAJZEGIHVAV-VXBHWDOESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 520.55, ALogP 2.86, HBA 6, HBD 3, PSA 103.79, QED 0.52
Compound (SMILES): COc1cc(NCC2CCNCC2)nc2c1nnn2-c1cccc(OC(F)(F)F)c1
InChIKey: ZJDHFPFSTLUYKA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by luminescent assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 422.41, ALogP 3.13, HBA 8, HBD 2, PSA 86.12, QED 0.63
Compound (SMILES): CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
InChIKey: MHXGEROHKGDZGO-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.42, ALogP 4.05, HBA 6, HBD 1, PSA 54.69, QED 0.69
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CC[C@H](N)C3)c21
InChIKey: PHWHNHYZZNJPLB-QMMMGPOBSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C[C@@](CCc1ccc(-c2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: GDYIQUFNICPYHF-GOSISDBHSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.44, ALogP 2.59, HBA 4, HBD 2, PSA 83.47, QED 0.62
Compound (SMILES): Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C(C)(F)F)nc2n1
InChIKey: OIZSVTOIBNSVOS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibition of N-terminal His6-tagged mouse DHODH expressed in Escherichia coli BL21 using L-DHO as substrate and CoQ as co-substrate by DCIP dye based spectrophotometric assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 415.34, ALogP 5.95, HBA 5, HBD 1, PSA 55.11, QED 0.54
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCCC2)n1
InChIKey: WUDBUIUHVNECTM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by electrophysiological method
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 337.4, ALogP 4.23, HBA 5, HBD 1, PSA 69.62, QED 0.78
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(C3CC3)cc2Cl)c1
InChIKey: PFWVGKROPKKEDW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-Mephenytoin as substrate after 5 to 30 mins by LC-MS/MS analysis
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 609.5, ALogP 6.76, HBA 5, HBD 3, PSA 121.8, QED 0.25
Compound (SMILES): COc1cc(NCC2CCNCC2)nc2c1nnn2-c1cccc(OC(F)(F)F)c1
InChIKey: ZJDHFPFSTLUYKA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK as substrate incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 422.41, ALogP 3.13, HBA 8, HBD 2, PSA 86.12, QED 0.63
Compound (SMILES): CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
InChIKey: MHXGEROHKGDZGO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.42, ALogP 4.05, HBA 6, HBD 1, PSA 54.69, QED 0.69
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CC[C@H](N)C3)c21
InChIKey: PHWHNHYZZNJPLB-QMMMGPOBSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C[C@@](CCc1ccc(-c2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: GDYIQUFNICPYHF-GOSISDBHSA-N
Target: Matrix metalloproteinase-15 (SINGLE PROTEIN), Homo sapiens
UniProt: P51511
Assay: Inhibition of human MMP15
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.44, ALogP 2.59, HBA 4, HBD 2, PSA 83.47, QED 0.62
Compound (SMILES): Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C(C)(F)F)nc2n1
InChIKey: OIZSVTOIBNSVOS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp electrophysiology assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 415.34, ALogP 5.95, HBA 5, HBD 1, PSA 55.11, QED 0.54
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCCC2)n1
InChIKey: WUDBUIUHVNECTM-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of CK1 epsilon (unknown origin) using PLSRTLpSVASLPGL as substrate after 85 mins by microplate reader analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 337.4, ALogP 4.23, HBA 5, HBD 1, PSA 69.62, QED 0.78
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(C3CC3)cc2Cl)c1
InChIKey: PFWVGKROPKKEDW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-Mephenytoin as substrate after 5 to 30 mins by LC-MS/MS analysis
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 609.5, ALogP 6.76, HBA 5, HBD 3, PSA 121.8, QED 0.25
Compound (SMILES): COc1cc(NCC2CCNCC2)nc2c1nnn2-c1cccc(OC(F)(F)F)c1
InChIKey: ZJDHFPFSTLUYKA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG incubated for 1 hr by Fluorescence polarization binding assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 422.41, ALogP 3.13, HBA 8, HBD 2, PSA 86.12, QED 0.63
Compound (SMILES): CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
InChIKey: MHXGEROHKGDZGO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.42, ALogP 4.05, HBA 6, HBD 1, PSA 54.69, QED 0.69
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CC[C@H](N)C3)c21
InChIKey: PHWHNHYZZNJPLB-QMMMGPOBSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK-1 (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C[C@@](CCc1ccc(-c2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: GDYIQUFNICPYHF-GOSISDBHSA-N
Target: Matrix metalloproteinase-16 (SINGLE PROTEIN), Homo sapiens
UniProt: P51512
Assay: Inhibition of human MMP16
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.44, ALogP 2.59, HBA 4, HBD 2, PSA 83.47, QED 0.62
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCCC2)n1
InChIKey: WUDBUIUHVNECTM-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of full-length human CK1delta expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL competent cells using PLSRTLpSVASLPGL as substrate incubated for 3 hrs in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 337.4, ALogP 4.23, HBA 5, HBD 1, PSA 69.62, QED 0.78
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(C3CC3)cc2Cl)c1
InChIKey: PFWVGKROPKKEDW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 5 to 30 mins by LC-MS/MS analysis
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 609.5, ALogP 6.76, HBA 5, HBD 3, PSA 121.8, QED 0.25
Compound (SMILES): CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
InChIKey: MHXGEROHKGDZGO-UHFFFAOYSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.42, ALogP 4.05, HBA 6, HBD 1, PSA 54.69, QED 0.69
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CC[C@H](N)C3)c21
InChIKey: PHWHNHYZZNJPLB-QMMMGPOBSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK-2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate after 40 mins by scintillation counting analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C[C@@](CCc1ccc(-c2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: GDYIQUFNICPYHF-GOSISDBHSA-N
Target: Matrix metalloproteinase-20 (SINGLE PROTEIN), Homo sapiens
UniProt: O60882
Assay: Inhibition of human MMP20
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.44, ALogP 2.59, HBA 4, HBD 2, PSA 83.47, QED 0.62
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(C3CC3)cc2Cl)c1
InChIKey: PFWVGKROPKKEDW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 5 to 30 mins by LC-MS/MS analysis
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 609.5, ALogP 6.76, HBA 5, HBD 3, PSA 121.8, QED 0.25
Compound (SMILES): CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
InChIKey: MHXGEROHKGDZGO-UHFFFAOYSA-N
Target: Acyl-CoA dehydrogenase family member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q709F0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.42, ALogP 4.05, HBA 6, HBD 1, PSA 54.69, QED 0.69
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CC[C@H](N)C3)c21
InChIKey: PHWHNHYZZNJPLB-QMMMGPOBSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N terminal histidine tagged human recombinant ROCK1 (3 to 543 residues) expressed in baculovirus infected Sf9 cells using biotin-Ahx-AKRRRLSSLRA-CONH2 as a substrate incubated for 10 mins by scintillation counting method
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C[C@@](CCc1ccc(-c2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: GDYIQUFNICPYHF-GOSISDBHSA-N
Target: Matrix metalloproteinase-24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5R2
Assay: Inhibition of human MMP24
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.44, ALogP 2.59, HBA 4, HBD 2, PSA 83.47, QED 0.62
Compound (SMILES): Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C(C)(F)F)nc2n1
InChIKey: OIZSVTOIBNSVOS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 415.34, ALogP 5.95, HBA 5, HBD 1, PSA 55.11, QED 0.54
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(C3CC3)cc2Cl)c1
InChIKey: PFWVGKROPKKEDW-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate after 5 to 30 mins by LC-MS/MS analysis
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 609.5, ALogP 6.76, HBA 5, HBD 3, PSA 121.8, QED 0.25
Compound (SMILES): CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
InChIKey: MHXGEROHKGDZGO-UHFFFAOYSA-N
Target: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.42, ALogP 4.05, HBA 6, HBD 1, PSA 54.69, QED 0.69
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CC[C@H](N)C3)c21
InChIKey: PHWHNHYZZNJPLB-QMMMGPOBSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N terminal histidine tagged human recombinant ROCK1 (3 to 543 residues) in HASMC cells incubated for 2 hrs by ELISA method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): C[C@@](CCc1ccc(-c2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: GDYIQUFNICPYHF-GOSISDBHSA-N
Target: Matrix metalloproteinase-25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPA2
Assay: Inhibition of human MMP25
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.44, ALogP 2.59, HBA 4, HBD 2, PSA 83.47, QED 0.62
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(C3CC3)cc2Cl)c1
InChIKey: PFWVGKROPKKEDW-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate after 5 to 30 mins by LC-MS/MS analysis
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 609.5, ALogP 6.76, HBA 5, HBD 3, PSA 121.8, QED 0.25
Compound (SMILES): CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
InChIKey: MHXGEROHKGDZGO-UHFFFAOYSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15067
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.42, ALogP 4.05, HBA 6, HBD 1, PSA 54.69, QED 0.69
Compound (SMILES): C[C@@](CCc1ccc(-c2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: GDYIQUFNICPYHF-GOSISDBHSA-N
Target: Matrix metalloproteinase-26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRE1
Assay: Inhibition of human MMP26
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.44, ALogP 2.59, HBA 4, HBD 2, PSA 83.47, QED 0.62
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(C3CC3)cc2Cl)c1
InChIKey: PFWVGKROPKKEDW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 5 to 30 mins by LC-MS/MS analysis
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 609.5, ALogP 6.76, HBA 5, HBD 3, PSA 121.8, QED 0.25
Compound (SMILES): CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
InChIKey: MHXGEROHKGDZGO-UHFFFAOYSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15254
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.42, ALogP 4.05, HBA 6, HBD 1, PSA 54.69, QED 0.69
Compound (SMILES): C[C@@](CCc1ccc(-c2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: GDYIQUFNICPYHF-GOSISDBHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.44, ALogP 2.59, HBA 4, HBD 2, PSA 83.47, QED 0.62
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(C3CC3)cc2Cl)c1
InChIKey: PFWVGKROPKKEDW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 5 to 30 mins by LC-MS/MS analysis
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 609.5, ALogP 6.76, HBA 5, HBD 3, PSA 121.8, QED 0.25
Compound (SMILES): CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
InChIKey: MHXGEROHKGDZGO-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--CoA ligase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULC5
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.42, ALogP 4.05, HBA 6, HBD 1, PSA 54.69, QED 0.69
Compound (SMILES): C[C@@](CCc1ccc(-c2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: GDYIQUFNICPYHF-GOSISDBHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human norepinephrine transporter
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 347.44, ALogP 2.59, HBA 4, HBD 2, PSA 83.47, QED 0.62
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(C3CC3)cc2Cl)c1
InChIKey: PFWVGKROPKKEDW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate after 5 to 30 mins by LC-MS/MS analysis
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 609.5, ALogP 6.76, HBA 5, HBD 3, PSA 121.8, QED 0.25
Compound (SMILES): CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
InChIKey: MHXGEROHKGDZGO-UHFFFAOYSA-N
Target: Actin-related protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P61160
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.42, ALogP 4.05, HBA 6, HBD 1, PSA 54.69, QED 0.69
Compound (SMILES): C[C@@](CCc1ccc(-c2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O
InChIKey: GDYIQUFNICPYHF-GOSISDBHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human norepinephrine transporter
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 347.44, ALogP 2.59, HBA 4, HBD 2, PSA 83.47, QED 0.62
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(C3CC3)cc2Cl)c1
InChIKey: PFWVGKROPKKEDW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate after 5 to 30 mins by LC-MS/MS analysis
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 609.5, ALogP 6.76, HBA 5, HBD 3, PSA 121.8, QED 0.25
Compound (SMILES): CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
InChIKey: MHXGEROHKGDZGO-UHFFFAOYSA-N
Target: Actin-related protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P61158
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.42, ALogP 4.05, HBA 6, HBD 1, PSA 54.69, QED 0.69
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(C3CC3)cc2Cl)c1
InChIKey: PFWVGKROPKKEDW-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Competitive inhibition of CYP2C8 in human liver microsomes assessed as paclitaxel 6-hydroxylation after 20 mins by LC-MS/MS analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 609.5, ALogP 6.76, HBA 5, HBD 3, PSA 121.8, QED 0.25
Compound (SMILES): CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
InChIKey: MHXGEROHKGDZGO-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 405.42, ALogP 4.05, HBA 6, HBD 1, PSA 54.69, QED 0.69
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(C3CC3)cc2Cl)c1
InChIKey: PFWVGKROPKKEDW-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Competitive inhibition of CYP2C8 in human liver microsomes assessed as rosiglitazone demethylation after 20 mins by LC-MS/MS analysis
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 609.5, ALogP 6.76, HBA 5, HBD 3, PSA 121.8, QED 0.25
Compound (SMILES): CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
InChIKey: MHXGEROHKGDZGO-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.42, ALogP 4.05, HBA 6, HBD 1, PSA 54.69, QED 0.69
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(C3CC3)cc2Cl)c1
InChIKey: PFWVGKROPKKEDW-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Biphasic inhibition of CYP2C8 in human liver microsomes assessed as montelukast 36-hydroxylation after 20 mins by LC-MS/MS analysis
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 609.5, ALogP 6.76, HBA 5, HBD 3, PSA 121.8, QED 0.25
Compound (SMILES): CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
InChIKey: MHXGEROHKGDZGO-UHFFFAOYSA-N
Target: Activin receptor type-2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13705
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.42, ALogP 4.05, HBA 6, HBD 1, PSA 54.69, QED 0.69
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(C3CC3)cc2Cl)c1
InChIKey: PFWVGKROPKKEDW-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of full length porcine Calpain-1 complex using (H2NeK(-FAM)-EVYGMMK(DABCYL)eOH) substrate by FRET assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 609.5, ALogP 6.76, HBA 5, HBD 3, PSA 121.8, QED 0.25
Compound (SMILES): CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
InChIKey: MHXGEROHKGDZGO-UHFFFAOYSA-N
Target: AarF domain-containing protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TW2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.42, ALogP 4.05, HBA 6, HBD 1, PSA 54.69, QED 0.69
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(C3CC3)cc2Cl)c1
InChIKey: PFWVGKROPKKEDW-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of porcine Calpain-1 active site domain using (H2NeK(-FAM)-EVYGMMK(DABCYL)eOH) substrate by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 609.5, ALogP 6.76, HBA 5, HBD 3, PSA 121.8, QED 0.25
Compound (SMILES): CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
InChIKey: MHXGEROHKGDZGO-UHFFFAOYSA-N
Target: Atypical kinase COQ8A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI60
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.42, ALogP 4.05, HBA 6, HBD 1, PSA 54.69, QED 0.69
Compound (SMILES): CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
InChIKey: MHXGEROHKGDZGO-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.42, ALogP 4.05, HBA 6, HBD 1, PSA 54.69, QED 0.69
Compound (SMILES): CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
InChIKey: MHXGEROHKGDZGO-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.42, ALogP 4.05, HBA 6, HBD 1, PSA 54.69, QED 0.69
Compound (SMILES): CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
InChIKey: MHXGEROHKGDZGO-UHFFFAOYSA-N
Target: Adenylate kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P54819
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.42, ALogP 4.05, HBA 6, HBD 1, PSA 54.69, QED 0.69
Compound (SMILES): CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
InChIKey: MHXGEROHKGDZGO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.42, ALogP 4.05, HBA 6, HBD 1, PSA 54.69, QED 0.69
Compound (SMILES): CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
InChIKey: MHXGEROHKGDZGO-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.42, ALogP 4.05, HBA 6, HBD 1, PSA 54.69, QED 0.69
Compound (SMILES): CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
InChIKey: MHXGEROHKGDZGO-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.42, ALogP 4.05, HBA 6, HBD 1, PSA 54.69, QED 0.69