lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1onc2nc(-c3ccccc3)cc(-c3ccc(NC(=O)Nc4ccc(F)cc4)cc3)c12
InChIKey: DMEJUOSQIGUPQF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using biotin labeled substrate after 1 hr by HTFR assay
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 439.45, ALogP 5.92, HBA 5, HBD 3, PSA 106.07, QED 0.32
Compound (SMILES): O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(-c2c[nH]c3ncccc23)cs1
InChIKey: OKUPZBPYLVKVSU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 residues) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate in presence of ATP by spectrophotometric assay
Measurement: Ki < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 475.62, ALogP 5.03, HBA 6, HBD 3, PSA 91.93, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCC1)B(O)O
InChIKey: ZNWIPFGRXXVXAA-IRXDYDNUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate incubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric method
Measurement: IC50 = 5.26 nM (pChEMBL 8.279999732971191)
Descriptors: MW 360.26
Compound (SMILES): CCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1N(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2
InChIKey: ZFXFSISPVAOURN-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at C5aR1 in human blood granulocytes assessed as inhibition of recombinant human C5a-induced CD11b expression on granulocytes preincubated for 15 mins followed by C5a-induction and measured after 2 to 5 mins by flow cytometric analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 559.67, ALogP 7.68, HBA 7, HBD 0, PSA 57.98, QED 0.17
Compound (SMILES): Cn1ccnc1-c1cc(-c2ccc(C(N)=O)cc2)cc(-c2ccc(C#N)cc2)n1
InChIKey: CTUJBTFHZRSPIJ-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Binding affinity to ATG-Myc (unknown origin) expressed in CEF cells assessed as inhibition of microtumor formation
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.42, ALogP 3.79, HBA 5, HBD 1, PSA 97.59, QED 0.58
Compound (SMILES): N#Cc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCOCC2)n1
InChIKey: MMOPUWHYSSYPDF-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S using Z-LR-AMC as substrate after 30 mins by spectrofluorimetric method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 327.3, ALogP 1.23, HBA 9, HBD 1, PSA 130.1, QED 0.65
Compound (SMILES): O=C(N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)c1ccc2cccnc2c1
InChIKey: VQOWLYUIIHGMNV-FQEVSTJZSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4D5
Assay: Antagonist activity at mouse TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced intracellular calcium levels preincubated for 2.5 mins followed by icilin addition by CCD-camera-based FLASH luminometric analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 475.39, ALogP 6.19, HBA 3, HBD 1, PSA 54.88, QED 0.36
Compound (SMILES): CNC(=O)NC(=N)NCCC[C@H](NC(=O)Cn1nncc1CO/N=C/c1ccnc2ccccc12)C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIKey: YASCYEPUKAYRJI-IPZIAFNWSA-N
Target: Chitinase B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Inhibition of Serratia marcescens 6x-His-tagged ChiB after 20 hrs by LCMS-SIR analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 703.81, ALogP 3.32, HBA 10, HBD 5, PSA 191.61, QED 0.04
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC[C@H]1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: XPLJHFADXYVMHJ-QFIPXVFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2LR expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 508.62, ALogP 4.94, HBA 6, HBD 0, PSA 79.54, QED 0.37
Compound (SMILES): CCN(CC)CC(=O)Nc1ccc(Nc2cc(Cl)nc(-c3ccc(OC)cc3)n2)cc1
InChIKey: TZMFZNMLRYQKQA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using TK substrate after 1 hr by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 439.95, ALogP 4.83, HBA 6, HBD 2, PSA 79.38, QED 0.46
Compound (SMILES): O=C(N[C@H](c1ncccc1C(F)(F)F)C1CCCCC1)c1ccc2cccnc2c1
InChIKey: DOEXTLXGOPNKQP-FQEVSTJZSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4D5
Assay: Antagonist activity at mouse TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced intracellular calcium levels preincubated for 2.5 mins followed by icilin addition by CCD-camera-based FLASH luminometric analysis
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 413.44, ALogP 5.7, HBA 3, HBD 1, PSA 54.88, QED 0.6
Compound (SMILES): O=c1[nH]cnc2ccc(-c3ccnc4ccccc34)cc12
InChIKey: MWUOVCLIYDJVKM-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of recombinant GST-tagged human ALK2 catalytic domain (145 to 509 residues) expressed in Baculovirus expression system by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 273.3, ALogP 3.14, HBA 3, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)C(N)=O
InChIKey: HIQLTFVNXFEDJV-GMIRWQTLSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in S2 insect cells using pyroGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate after 1 hr by spectrofluorometry
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 1182.59
Compound (SMILES): Cn1nc(CC(F)(F)F)c2ccc(Nc3n[nH]c4cccnc34)cc21
InChIKey: SJXOZJKKJMDSIT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium flux preincubated for 2.5 mins followed by glutamate addition by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 346.32, ALogP 3.69, HBA 5, HBD 2, PSA 71.42, QED 0.59
Compound (SMILES): O=C(N[C@@H](c1ccc(C(F)(F)F)cc1)c1cnccc1C(F)(F)F)c1ccc2cccnc2c1
InChIKey: QXLKDFUWYLQSBA-NRFANRHFSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4D5
Assay: Antagonist activity at mouse TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced intracellular calcium levels preincubated for 2.5 mins followed by icilin addition by CCD-camera-based FLASH luminometric analysis
Measurement: IC50 = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 475.39, ALogP 6.19, HBA 3, HBD 1, PSA 54.88, QED 0.36
Compound (SMILES): NC(=O)c1ccc(-c2ccc(S(=O)(=O)[C@H]3CC[C@H](Nc4ccc(C(F)(F)F)cn4)CC3)cc2)cn1
InChIKey: ZHRLWDAVZIRIHH-KESTWPANSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Inhibition of human CCR7 expressed in CHO cells assessed as decrease in CCL19-induced reduction of forskolin-stimulated cAMP accumulation preincubated for 30 mins followed agonist addition measured after 30 mins by HTRF assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 504.53, ALogP 4.46, HBA 6, HBD 2, PSA 115.04, QED 0.51
Compound (SMILES): COc1ccc(-c2ccc3oc4ccc(=O)n(-c5ccc(NC(=O)CN6CCCCC6)cc5)c4c3c2)cn1
InChIKey: DDTGIAMLPXQZND-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full length human N-terminal His tagged BTK expressed in baculovirus infected Sf9 cells using poly (4:1 Glu, Tyr) as substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 508.58, ALogP 5.23, HBA 7, HBD 1, PSA 89.6, QED 0.34
Compound (SMILES): Cc1cn(C)c(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIKey: CJMISCRXEFTMEV-PXDATVDWSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta3 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 487.65, ALogP 4.66, HBA 6, HBD 2, PSA 83.28, QED 0.46
Compound (SMILES): O=C(N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)C1)c1ccc2no[n+]([O-])c2c1
InChIKey: BEESELNNLKKWAG-AOMKIAJQSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 (Phe107 to Pro449 residues) expressed in Escherichia coli preincubated for 45 mins followed by Mea-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 substrate addition by fluorescence assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 539.53, ALogP 1.32, HBA 9, HBD 3, PSA 178.01, QED 0.18
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2cccc3[nH]ccc23)cc1)c1ccccc1
InChIKey: OSUVGJBUNJTORF-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta3 adrenergic receptor expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of isoproterenol-induced intercellular calcium mobilization pre-incubated for 10 mins before isoproterenol addition by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 2.086 nM (pChEMBL 8.680000305175781)
Descriptors: MW 465.58, ALogP 3.54, HBA 5, HBD 4, PSA 103.45, QED 0.25
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3cc(NC(=O)CCCCC(=O)NO)ccc32)c(O)cc1O
InChIKey: HTPWVUBRJKORSV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKK(Ac) as substrate
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 455.51, ALogP 3.43, HBA 6, HBD 5, PSA 139.2, QED 0.23
Compound (SMILES): O=C1C(c2ccccc2)=C(c2ccccc2)c2cc(-c3ccccc3)ccc21
InChIKey: JFUVOTSBHORMOW-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of recombinant human AlkBH3 assessed as reduction in formaldehyde release using 40-mer single N3-meC as substrate incubated for 60 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.44, ALogP 6.51, HBA 1, HBD 0, PSA 17.07, QED 0.41
Compound (SMILES): Cn1nc(C2CC2)c2ncc(Nc3n[nH]c4cccnc34)cc21
InChIKey: DVODXJFUGUAVQQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium flux preincubated for 2.5 mins followed by glutamate addition by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 305.35, ALogP 2.86, HBA 6, HBD 2, PSA 84.31, QED 0.61
Compound (SMILES): CC(C)CC(=O)C(F)(F)C(NC(=O)OC(C)(C)C)c1ccccc1
InChIKey: GGNYKJMGSYDKDV-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at human GABA-B1/B2 receptor expressed in HEK293/Cre-luc cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 3 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.4, ALogP 4.5, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): O=C(NCCCN1CCN(c2ncccn2)CC1)c1ccc2ccccc2c1
InChIKey: WEYYPWUCKMNCQB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells assessed as reduction in [3H]5-HT uptake by micro beta scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.48, ALogP 2.57, HBA 5, HBD 1, PSA 61.36, QED 0.67
Compound (SMILES): O=C(CN1CCN(c2ccnc3cc(Cl)ccc23)CC1)N1CCCC1
InChIKey: OBBLGGTVVLXSCX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 assessed as hydrolyzing H-Gly-Pro-pNA hydrolysis by measuring p-nitroaniline release after 10 mins by double beam spectrophotometric analysis
Measurement: IC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 358.87, ALogP 2.63, HBA 4, HBD 0, PSA 39.68, QED 0.85
Compound (SMILES): Cc1coc2ncnc(N(C)c3ccc(N(C)C)cc3)c12
InChIKey: DOCOOOTYBYUKKY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGF-BB-induced PDGFRbeta activation in human SH-SY5Y cells pretreated for 60 mins followed by PDGF-BB addition and measured after 10 mins by ELISA
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 282.35, ALogP 3.37, HBA 5, HBD 0, PSA 45.4, QED 0.74
Compound (SMILES): C=CC(=O)N1CCC(n2nc(-c3cnn(CCOC)c3)c3c(N)ncnc32)C1
InChIKey: NVLPBDLHCCVMFQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 382.43, ALogP 0.88, HBA 9, HBD 1, PSA 116.98, QED 0.63
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: CWKJYEGXVNSYQL-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.39, ALogP 4.54, HBA 2, HBD 2, PSA 51.37, QED 0.68
Compound (SMILES): O=C(NC1CCCC1)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: ZUIOZEOOPNNWMX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 536.47, ALogP 5.56, HBA 6, HBD 1, PSA 79.18, QED 0.37
Compound (SMILES): CCn1nc(C2CC2)c2ccc(Nc3n[nH]c4cccnc34)cc21
InChIKey: HTBTWHVWGPKYLC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium flux preincubated for 2.5 mins followed by glutamate addition by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 318.38, ALogP 3.95, HBA 5, HBD 2, PSA 71.42, QED 0.6
Compound (SMILES): COc1ncc(-c2cc(OC[C@H]3CCCN(C(=O)C4CCOCC4)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIKey: MMPSXESSQHIDFX-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Mus musculus
UniProt: O35904
Assay: Inhibition of PI3Kdelta in Balb/c mouse splenocytes-derived B cells assessed as reduction in anti-IgM antibody-stimulated B cell proliferation after 2 days alamar blue assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 558.66, ALogP 2.45, HBA 10, HBD 1, PSA 137.77, QED 0.44
Compound (SMILES): O=S(=O)(CC1CCOCC1)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: CQKLRJJXLQFUGR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 587.53, ALogP 4.67, HBA 8, HBD 0, PSA 93.45, QED 0.32
Compound (SMILES): CCS(=O)(=O)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: CWCYGDHBLLGUKT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 517.44, ALogP 4.26, HBA 7, HBD 0, PSA 84.22, QED 0.39
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C=CC(=O)C=C5CC[C@]43C)[C@@H]2C1
InChIKey: QTPMOLSZEQJLIF-IXNGEBPUSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06518
Assay: Inhibition of rat iNOS after 12 to 24 hrs in presence of [gamma32P]ATP by electrophoretic mobility shift assays
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 422.61, ALogP 6.5, HBA 2, HBD 1, PSA 54.37, QED 0.49
Compound (SMILES): CC1=CC[C@H]2[C@H](C1)c1c(O)cc(/C(C)=N\OCCCc3ccccc3)cc1OC2(C)C
InChIKey: DDDWBLNFJLSGSY-IOPZTJAQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human Cb2 receptor expressed in HEK293 cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 419.57, ALogP 6.38, HBA 4, HBD 1, PSA 51.05, QED 0.26
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O)C(C)C
InChIKey: PAQAQOCZNBOJSG-FSLKYBNLSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in S2 insect cells using pyroGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate after 1 hr by spectrofluorometry
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1188.54
Compound (SMILES): O=C(Cc1cccc(OCCCN2CCNCC2)c1)Nc1nc(-c2ccncc2)cs1
InChIKey: XLMFBNMLEHYJGT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.57, ALogP 3.06, HBA 7, HBD 2, PSA 79.38, QED 0.5
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2cc(CO)ccc2o1
InChIKey: FRPHGONYFVDVIE-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 454.64, ALogP 6.86, HBA 5, HBD 2, PSA 75.36, QED 0.24
Compound (SMILES): COc1cccc(NC(=O)N2CCN(c3cccc4[nH]ccc34)CC2)c1
InChIKey: PRMUHDBBMGIIHW-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.42, ALogP 3.53, HBA 3, HBD 2, PSA 60.6, QED 0.76
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCCCCCCCCCSc1nc2ccccc2o1
InChIKey: RZZGKCSGKFIGCY-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 550.85, ALogP 10.88, HBA 4, HBD 1, PSA 55.13, QED 0.12
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: NORUGDRALOUTSU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 544.45, ALogP 6.14, HBA 6, HBD 1, PSA 79.18, QED 0.29
Compound (SMILES): COc1ccc(-c2nc(Cl)cc(Nc3ccc(NC(=O)CN(C)C)cc3)n2)cc1
InChIKey: YCVWLQUUMLQUTQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using TK substrate after 1 hr by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 411.89, ALogP 4.05, HBA 6, HBD 2, PSA 79.38, QED 0.57
Compound (SMILES): CNC(=O)COc1ccc(Cc2nnc3sc(-c4cnn(C)c4)nn23)cc1
InChIKey: FNMXWDUZAHYTFM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human c-MET preincubated for 20 mins followed by [33P]-ATP addition and measured after 2 hrs by Hot-Spot kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.44, ALogP 1.3, HBA 9, HBD 1, PSA 99.23, QED 0.54
Compound (SMILES): C[C@H](Cc1ccc(OCc2cccnc2)cc1)N(C)CC(=O)O
InChIKey: SJPOYBSZDVZWRP-CQSZACIVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using benzylamine as substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by resazurin dye-based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 314.38, ALogP 2.61, HBA 4, HBD 1, PSA 62.66, QED 0.81
Compound (SMILES): Cn1ccc(-c2ccc(Cc3cc(C(=O)N[C@@H]4CCC[C@H]4O)nc4c3ccn4C)cn2)n1
InChIKey: HIHWXWHTEXXRNE-IFMALSPDSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Agonist activity at rat M1 receptor expressed in CHO cells assessed as increase in calcium mobilization measured after 2.5 mins by Fluo-4-AM dye based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.51, ALogP 2.6, HBA 7, HBD 2, PSA 97.86, QED 0.51
Compound (SMILES): CN(C)CCNC(=O)c1c2c(n3ccccc13)C(=O)c1cccnc1C2=O
InChIKey: LUEJXSYGNUDXNK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFN-gamma-stimulated IDO1 in human HeLa cells after 24 hrs by Ehrlich's reagent based assay
Measurement: IC50 = 1235 nM (pChEMBL 5.909999847412109)
Descriptors: MW 362.39, ALogP 1.4, HBA 6, HBD 1, PSA 83.78, QED 0.59
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@]31CC[N+](CCCCCCCCN1C(=O)c3ccccc3C1=O)=C2.[Br-]
InChIKey: OKHMGKYHUUATQU-ZDPQEWALSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 529.66, ALogP 4.49, HBA 5, HBD 1, PSA 79.08, QED 0.21
Compound (SMILES): O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)OCc1cc(-c2ccc(F)cc2)n(-c2ccccc2)n1
InChIKey: AYQUHXGKRPAEEJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) using arachidonic acid as substrate pretreated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 562.55, ALogP 6.28, HBA 8, HBD 1, PSA 103.79, QED 0.22
Compound (SMILES): Cn1cc(C2=C(c3cn(CCCCCC#N)c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: XHCPBAACWOBIQV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant full length human CDK5/p25 expressed in bacteria using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.51, ALogP 4.89, HBA 6, HBD 1, PSA 91.26, QED 0.25
Compound (SMILES): O=c1[nH]cnc2ccc(-c3cccc4ncccc34)cc12
InChIKey: TYCNAFSBHZLLHV-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of recombinant GST-tagged human ALK2 catalytic domain (145 to 509 residues) expressed in Baculovirus expression system by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 273.3, ALogP 3.14, HBA 3, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): Cc1cc(SC(Cc2c(F)cccc2Cl)c2ccc(-c3ccccc3)cc2)ccc1OCC(=O)O
InChIKey: IRNMCTGQDLFIHH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in monkey CV-1 cells coexpressing TK-PPRE-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.03, ALogP 7.99, HBA 3, HBD 1, PSA 46.53, QED 0.23
Compound (SMILES): Cc1cc(N2CC3(CCN(C(=O)c4cc(C)c5[nH]ncc5c4)CC3)CC2=O)ccc1C#N
InChIKey: QNZWIXSOJXWZLN-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of C-terminal His-tagged recombinant human ACC1 (1 to 2383 residues) expressed in Baculovirus infected Sf9 insect cells using acetyl CoA as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 2011 nM (pChEMBL 5.699999809265137)
Descriptors: MW 427.51, ALogP 3.71, HBA 4, HBD 1, PSA 93.09, QED 0.67
Compound (SMILES): CN(C)CC(=O)N1CCC(n2nc(-c3cnn(C)c3)c3c(N)ncnc32)CC1
InChIKey: IECFARHLSOGYFX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 383.46, ALogP 0.53, HBA 9, HBD 1, PSA 110.99, QED 0.7
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCCCC[C@H]1CCN1CCN(c2cccc3sccc23)CC1
InChIKey: UMUJLLXUJDETSQ-DEOSSOPVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2LR expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 534.75, ALogP 5.6, HBA 6, HBD 0, PSA 56.75, QED 0.32
Compound (SMILES): Cc1ccc([C@H](NC(=O)c2ccc3cccnc3c2)c2ncccc2C(F)(F)F)cc1
InChIKey: JROKQADOWNXEPY-NRFANRHFSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4D5
Assay: Antagonist activity at mouse TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced intracellular calcium levels preincubated for 2.5 mins followed by icilin addition by CCD-camera-based FLASH luminometric analysis
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 421.42, ALogP 5.48, HBA 3, HBD 1, PSA 54.88, QED 0.48
Compound (SMILES): O=C(Nc1ccc2ncccc2c1)N1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: DPTRTDDUZBATOD-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.44, ALogP 4.07, HBA 3, HBD 2, PSA 64.26, QED 0.56
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC[C@@H]1CCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1
InChIKey: STSNDGBQWCJPOF-JOCHJYFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2LR expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 521.09, ALogP 5.7, HBA 4, HBD 1, PSA 69.3, QED 0.35
Compound (SMILES): COc1ccccc1NC(=O)N1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: NOSWMICENOVKTN-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.42, ALogP 3.53, HBA 3, HBD 2, PSA 60.6, QED 0.76
Compound (SMILES): Cn1cc(-c2nn(C3CCN(C(=O)CC#N)CC3)c3ncnc(N)c23)cn1
InChIKey: IHKFCKXEEOLJAW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 394.8 nM (pChEMBL 6.400000095367432)
Descriptors: MW 365.4, ALogP 0.89, HBA 9, HBD 1, PSA 131.54, QED 0.73
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1C
InChIKey: BQCMHLUBBYCYFL-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: Inhibition of recombinant human LOX expressed in HEK293 cells using diaminopentane as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorimetric method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 188.23, ALogP 2.05, HBA 2, HBD 0, PSA 32.67, QED 0.66
Compound (SMILES): CCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(N3CC(C)(C)C3)c2n1
InChIKey: NBCVGOXDQJIDNF-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60 to 90 mins by caliper assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 444.54, ALogP 4.12, HBA 9, HBD 1, PSA 93.88, QED 0.47
Compound (SMILES): CCC(=O)NCC(=O)N[C@@H](CC(C)C)B(O)O
InChIKey: GSZMJGGHAQTZQO-QMMMGPOBSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate incubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric method
Measurement: IC50 = 593.7 nM (pChEMBL 6.230000019073486)
Descriptors: MW 244.1
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C
InChIKey: MOGAAGJAMMGUAD-GMIRWQTLSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in S2 insect cells using pyroGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate after 1 hr by spectrofluorometry
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 1150.53
Compound (SMILES): COC(=O)c1ccc2nc(SCCCCCC(=O)Nc3c(C(C)C)cccc3C(C)C)oc2c1
InChIKey: QOFZSZLSQZRHDD-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 482.65, ALogP 7.15, HBA 6, HBD 1, PSA 81.43, QED 0.18
Compound (SMILES): C[C@H](Cc1ccc(OCc2cccc(C#N)c2)cc1)N(C)CC(=O)O
InChIKey: HYNCYJHRJIXTKE-OAHLLOKOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using benzylamine as substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by resazurin dye-based fluorescence assay
Measurement: IC50 = 21267 nM (pChEMBL 4.670000076293945)
Descriptors: MW 338.41, ALogP 3.08, HBA 4, HBD 1, PSA 73.56, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3cc(-c4ccccc4)nc4noc(N)c34)cc2)cc1
InChIKey: SOICIUYXTURPCP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using biotin labeled substrate after 1 hr by HTFR assay
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 435.49, ALogP 6.09, HBA 5, HBD 3, PSA 106.07, QED 0.32
Compound (SMILES): O=C(O)c1cc(Oc2ccc([N+](=O)[O-])cc2)c2ccccc2c1O
InChIKey: DBNQZGPCPCXGCX-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WU19
Assay: Inhibition of mouse recombinant glycolate oxidase expressed in Escherichia coli using glycolate as substrate by sulfonated DCIP dye-based assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 325.28, ALogP 3.94, HBA 5, HBD 2, PSA 109.9, QED 0.56
Compound (SMILES): COc1ncc(-c2cc(OC[C@@H]3CCCN(C(=O)C4CCN(CCC(F)(F)F)CC4)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIKey: SVONCZULVBLFKR-LJQANCHMSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal His6-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf21 cells using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 653.73, ALogP 3.69, HBA 10, HBD 1, PSA 131.78, QED 0.35
Compound (SMILES): C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)C1
InChIKey: SMEPVPADKVWYEB-SFHVURJKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 464.53, ALogP 1.28, HBA 7, HBD 3, PSA 129.89, QED 0.53
Compound (SMILES): COCCn1cc(-c2nn(C3CCN(C(=O)CC#N)CC3)c3ncnc(N)c23)cn1
InChIKey: QBTQKQQPMSJGFQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 373.7 nM (pChEMBL 6.429999828338623)
Descriptors: MW 409.45, ALogP 1, HBA 10, HBD 1, PSA 140.77, QED 0.64
Compound (SMILES): O=S(=O)(Nc1c(C2CCCC2)ccc2ncccc12)c1ccc(Br)cc1
InChIKey: KLJLHGBIIGYVMV-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation proximity assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 431.36, ALogP 5.46, HBA 3, HBD 1, PSA 59.06, QED 0.6
Compound (SMILES): CCOC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccc(F)cc1
InChIKey: SISMBOAQIRZVBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 356.3 nM (pChEMBL 6.449999809265137)
Descriptors: MW 390.4, ALogP 1.9, HBA 7, HBD 1, PSA 117.17, QED 0.67
Compound (SMILES): CC(C)Oc1nn(C)c2cc(Nc3n[nH]c4cccnc34)ccc12
InChIKey: KUOLUIXWHMAUNN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium flux preincubated for 2.5 mins followed by glutamate addition by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 322.37, ALogP 3.38, HBA 6, HBD 2, PSA 80.65, QED 0.6
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3cc(NCc4ccc(C(=O)NO)cc4)ccc32)c(O)cc1O
InChIKey: RAMORKGXDZDOTD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-geldanamycin binding to HSP90alpha (unknown origin) after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 85.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 461.52, ALogP 4.16, HBA 6, HBD 5, PSA 122.13, QED 0.28
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2nc(-c3ccc(OC)cc3)nc(Cl)c2-c2ccccc2)cc1
InChIKey: LWQPUDKHQJQFGZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using TK substrate after 1 hr by HTRF assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 503.05, ALogP 6.94, HBA 6, HBD 1, PSA 59.51, QED 0.22
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc(CC(=O)O)cc2)c(O)c1
InChIKey: FFIDBGXEEPVPSW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at full length human FXR expressed in HeLa cells co-expressing BSEP-pGL3/pSG5-hRXR assessed as inhibition of GW4064-induced receptor activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 327.38, ALogP 3.57, HBA 3, HBD 3, PSA 86.63, QED 0.8
Compound (SMILES): CCc1c2c(nc3ccc(OC(=O)N4CCN(C(=O)CCCCCCCC(=O)NO)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey: ATTQICGHSWYSLG-BHVANESWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in baculovirus infected High5 insect cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 19670 nM (pChEMBL 4.710000038146973)
Descriptors: MW 689.77, ALogP 3.52, HBA 11, HBD 3, PSA 180.6, QED 0.09
Compound (SMILES): O=C(c1ccc2[nH]c(-c3ccccc3)nc2c1)N1CCC2(CC1)CC(=O)N(c1ccc(C(F)(F)F)cc1)C2
InChIKey: FFRYXCMTUOLNGE-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of C-terminal His-tagged recombinant human ACC1 (1 to 2383 residues) expressed in Baculovirus infected Sf9 insect cells using acetyl CoA as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 518.54, ALogP 5.91, HBA 3, HBD 1, PSA 69.3, QED 0.37
Compound (SMILES): CC(C)=CCc1c(O)cc2c(c1O)C(=O)CC(c1ccccc1O)O2
InChIKey: WGCZHZMDOQWSJZ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells assessed as suppression of T-current amplitude after 10 mins by whole cell patch clamp method
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 340.38, ALogP 4.02, HBA 5, HBD 3, PSA 86.99, QED 0.73
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@]4(C)CO)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: RKZWIZBLUWIFIU-CLPMPKECSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 425.57, ALogP 3.3, HBA 5, HBD 1, PSA 51.16, QED 0.78
Compound (SMILES): COc1ccc2c(OCc3nnc4sc(-c5cc6ccccc6n5C)nn34)ccnc2c1
InChIKey: XGHGJUSIVWQXDP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human c-MET preincubated for 20 mins followed by [33P]-ATP addition and measured after 2 hrs by Hot-Spot kinase assay
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 442.5, ALogP 4.48, HBA 9, HBD 0, PSA 79.36, QED 0.39
Compound (SMILES): O=C(O)CC(CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(-n2ccnc2)c1
InChIKey: NTOCWOHJTCYCPV-PPUHSXQSSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta3 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 459.59, ALogP 4.14, HBA 6, HBD 2, PSA 83.28, QED 0.5
Compound (SMILES): O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)OCc1cc(-c2cccc(Cl)c2)n(-c2ccccc2)n1
InChIKey: SHRJIXBIBZHONM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) using arachidonic acid as substrate pretreated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 44800 nM (pChEMBL 4.349999904632568)
Descriptors: MW 579.01, ALogP 6.79, HBA 8, HBD 1, PSA 103.79, QED 0.2
Compound (SMILES): Cc1ccccc1[C@H](C)Nc1c(NCCCCCC(=O)NO)c(=O)c1=O
InChIKey: QXXPKTJYVSBMJC-ZDUSSCGKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate after 2 hrs by fluorescence method
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 359.43, ALogP 2.24, HBA 6, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): NCCCNC(=O)c1ccc(Cl)cc1
InChIKey: ARAMGZSYSVCEHJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat MAOA using 5-hydroxytryptamine as substrate pretreated for 1200 secs followed by substrate addition and measured after 3600 secs
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 212.68, ALogP 1.42, HBA 2, HBD 2, PSA 55.12, QED 0.74
Compound (SMILES): COc1ncc(-c2cc(OC[C@@H]3CCCN(C(=O)c4cccnn4)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIKey: XBFJHOBRAVMSPM-MRXNPFEDSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal His6-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf21 cells using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 552.62, ALogP 2.13, HBA 11, HBD 1, PSA 154.32, QED 0.34
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2ccccc2c1
InChIKey: KLMXOIOZHMEERQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells assessed as reduction in [3H]5-HT uptake by micro beta scintillation counting analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 442.39, ALogP 5.09, HBA 3, HBD 1, PSA 35.58, QED 0.54
Compound (SMILES): COc1ccc(Nc2ncnc3occ(C)c23)cc1
InChIKey: CJKIPQGVCWHDDT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGF-BB-induced PDGFRbeta activation in human SH-SY5Y cells pretreated for 60 mins followed by PDGF-BB addition and measured after 10 mins by ELISA
Measurement: IC50 = 57.3 nM (pChEMBL 7.239999771118164)
Descriptors: MW 255.28, ALogP 3.28, HBA 5, HBD 1, PSA 60.18, QED 0.78
Compound (SMILES): Cc1c(-c2ccc(C(N)=O)c3[nH]ccc23)cccc1-n1cnc2ccccc2c1=O
InChIKey: XPZSMQBTPPDJPR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), ATP (20 μM), and assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 0.015% Brij 35 surfactant and 4 mM DTT in 1.6% DMSO), with a final volume of 30 μL. After incubating at room temperature for 60 min., the reaction was terminated by adding 45 μL of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP® 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to control reactions with no enzyme (for 100% inhibition) and controls with no inhibitor (for 0% inhibition). Dose response curves were generated to determine the concentration required for inhibiting 50% of Btk activity (IC50). Compounds were dissolved at 10 mM in DMSO and evaluated at eleven concentrations.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 394.43, ALogP 3.94, HBA 4, HBD 2, PSA 93.77, QED 0.49
Compound (SMILES): NC(=O)c1cccc2c(NCc3cccnc3)nnnc12
InChIKey: CEIWLEJLEKGAEW-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of N-terminal 6His-tagged human recombinant p70S6K T412E mutant (1 to 421 residues) in Sf21 insect cells using FITC-AHA-AKRRRLSSLRA-OH substrate peptide incubated for 90 mins
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 280.29, ALogP 1.13, HBA 6, HBD 2, PSA 106.68, QED 0.74
Compound (SMILES): CCCc1cc(C(=O)OC)c(NC(=O)C2CCN(C(C)=O)CC2)s1
InChIKey: IHQFYSBFEDCARV-UHFFFAOYSA-N
Target: DNA repair protein REV1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBZ9
Assay: Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 352.46, ALogP 2.68, HBA 5, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): CCCCN(CCCC)C(=O)CCC1N=C(c2ccccc2F)c2cc(Cl)ccc2NC1=O
InChIKey: MJXCUQSYPPYRRU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human TRPV1 expressed in HEK293 cells assessed as reduction in capsaicin-induced activity pretreated for 2.5 mins followed by capsaicin addition measured immediately in presence of coelenterazine h
Measurement: IC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 472, ALogP 5.85, HBA 3, HBD 1, PSA 61.77, QED 0.47
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCCCCCCCCCSc1nc2ccccc2s1
InChIKey: NISNJCDRVBFNAZ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 566.92, ALogP 11.35, HBA 4, HBD 1, PSA 41.99, QED 0.12
Compound (SMILES): Fc1ccc(Nc2nc(NCc3ccco3)c3ccccc3n2)cc1Cl
InChIKey: FJTHZHRWTCMHQO-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1 in human HeLa cells assessed as increase in RAS-GTP levels after 30 mins by pull-down assay
Measurement: EC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 368.8, ALogP 5.37, HBA 5, HBD 2, PSA 62.98, QED 0.5
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3cc(C(N)=S)ccc3n2Cc2ccccc2Cl)cc1
InChIKey: QCXJCQDIRDPICF-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as reduction in 5-LO product formation preincubated for 15 mins followed by A23187 and arachidonic acid addition and measured after 10 mins by UV based RP-HPLC analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 462.06, ALogP 6.72, HBA 3, HBD 1, PSA 43.84, QED 0.31
Compound (SMILES): Cc1cc(SC(Cc2ccccc2)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)ccc1OCC(=O)O
InChIKey: ITRWCUYVEOVCOH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in monkey CV-1 cells coexpressing TK-PPRE-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.59, ALogP 8.22, HBA 3, HBD 1, PSA 46.53, QED 0.23