lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ccc4c(-c5cn[nH]c5)n[nH]c4c3)c2)n(-c2cc(F)cc(F)c2)n1
InChIKey: COXSWEZHBTXILY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 567.6, ALogP 7.1, HBA 6, HBD 5, PSA 128.34, QED 0.15
Compound (SMILES): O=C(CS(=O)(=O)c1ccccc1)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIKey: FPYQJYHTSZHIHG-NSOVKSMOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant Cathepsin S (unknown origin) expressed in Escherichia coli using Z-Val-Val-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 599.75, ALogP 3.11, HBA 7, HBD 2, PSA 131.11, QED 0.36
Compound (SMILES): O=C1c2cccc3c(Br)ccc(c23)C(=O)N1Cc1cn[nH]c1
InChIKey: UWDMWLKTIZIMDK-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ER as substrate in presence of NADPH by fluorescence based assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 356.18, ALogP 3.12, HBA 3, HBD 1, PSA 66.06, QED 0.72
Compound (SMILES): Cl.O=C1COc2c(C(O)CNCCc3ccccc3F)ccc(O)c2N1
InChIKey: SYBOLWAXDJGYCI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 0.01148 nM (pChEMBL 10.9399995803833)
Descriptors: MW 346.36, ALogP 1.73, HBA 5, HBD 4, PSA 90.82, QED 0.47
Compound (SMILES): CN1CCN(C(C(=O)NCc2ccccc2)c2cccnc2)CC1
InChIKey: ZRVGMJDBVDKXMX-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Negative allosteric modulation of EAAT2 (unknown origin) transfected in African green monkey COS-7 cells assessed as decrease in glutamate uptake preincubated for 10 mins followed by 3-H-L-glutamate addition and measured after 10 mins by scintillation counter analysis
Measurement: IC50 = 1039 nM (pChEMBL 5.980000019073486)
Descriptors: MW 324.43, ALogP 1.69, HBA 4, HBD 1, PSA 48.47, QED 0.91
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: HLBYAFQGUJGKGX-ZIYVTSTCSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 3517.9
Compound (SMILES): CCN(CC)Cc1cc(=O)oc2cc(OCc3ccc(S(N)(=O)=O)cc3)ccc12
InChIKey: LOPXXAZRNQYWGO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 6987 nM (pChEMBL 5.159999847412109)
Descriptors: MW 416.5, ALogP 2.86, HBA 6, HBD 1, PSA 102.84, QED 0.57
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CC[C@H](O)C1
InChIKey: OHAHFTBKJCHAQQ-FIBWVYCGSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3/N-terminal FAM-tagged human BCL9 (350 to 375 residues) protein-protein interaction incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 643.79, ALogP 3.29, HBA 7, HBD 4, PSA 143.13, QED 0.25
Compound (SMILES): CC(=O)c1cc2ccc(OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)cc2oc1=O
InChIKey: HFQBCFSKBKDIDG-GNUCVDFRSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean LOX-1 using linoleic acid as substrate
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 408.54, ALogP 6.79, HBA 4, HBD 0, PSA 56.51, QED 0.25
Compound (SMILES): CC1(C#N)CC(OCC(=O)NC23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)C1
InChIKey: VJFMEDAWEWRCDR-UHFFFAOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P18848
Assay: Activation of ATF4 ( unknown origin) expressed in human H4 cells incubated for 24 hrs by reporter gene assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 435.88, ALogP 2.47, HBA 5, HBD 2, PSA 100.45, QED 0.65
Compound (SMILES): C[C@H]1CN(C2CCN(c3cncnc3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: MWUSAFUBXYYBBI-JXFKEZNVSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36222
Assay: Displacement of biotinylated ((2R,5S)-5-(4-chlorobenzyl)-4-(1-(pyridin-2-yl)piperidin-4-yl)morpholin-2-yl)methyl 41-oxo-45-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol4-yl)-4,7,10,13,16,19,22,25,28,31,34,37-dodecaoxa-40-azapentatetracontanoate from human His-tagged CHI3L1 (1 to 383 residues) expressed in HEK293F cells incubated for 1 hr by competitive AlphaScreen assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 386.93, ALogP 3.43, HBA 5, HBD 0, PSA 41.49, QED 0.8
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC(=O)N2C
InChIKey: VKTXFLFYHWBKAU-OIBREABGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-alpha-[methyl-3H]methylhistamine dihydrochloride from human Histamine H3 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation analyzer
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 424.63, ALogP 5.01, HBA 3, HBD 0, PSA 32.78, QED 0.62
Compound (SMILES): Cc1ncnc2c1ccn2[C@@H]1O[C@@H]2[C@H](Cc3ccc4cc(Br)c(N)nc4c3)OC[C@]2(O)[C@H]1O
InChIKey: VCECDMPBGSDIQI-UYIBTEFRSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 512.36, ALogP 2.26, HBA 9, HBD 3, PSA 128.54, QED 0.38
Compound (SMILES): Nc1nc(/C(=N/OC(C(=O)O)C2CCC(F)(F)CC2)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSCCNC(=O)c4ccc(O)c(O)c4Cl)CS[C@H]23)cs1.O=C(O)C(F)(F)F
InChIKey: DCVFWLZQXQOJPL-PZGNNJMQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by whole cell Qpatch assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 805.26, ALogP 2.69, HBA 14, HBD 7, PSA 254.07, QED 0.05
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CC[C@H](CN)C1
InChIKey: LDKQUORHLXYMRJ-GGXMVOPNSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3/N-terminal FAM-tagged human BCL9 (350 to 375 residues) protein-protein interaction incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 656.83, ALogP 3.5, HBA 7, HBD 4, PSA 148.92, QED 0.23
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CNC1)CCCCCOc1cc(S(C)(=O)=O)ccc1CN3
InChIKey: DVBHEDLDLJERFO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length N-terminal GST-tagged human CDK2 (1 to 298 residues)/cyclin E1 (1 to 410 residues) expressed in Sf21 cells using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 513.67, ALogP 2.85, HBA 10, HBD 2, PSA 113.75, QED 0.54
Compound (SMILES): CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(CCc3ccccc3)s2)=C(O)C1
InChIKey: GFSXYMGSBNRNBW-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of WRN in human HCT-116 cells
Measurement: IC50 = 3019 nM (pChEMBL 5.519999980926514)
Descriptors: MW 478.65, ALogP 7.02, HBA 5, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): CC(=O)NCc1cccc(NCc2cccc(-c3ccc(C(=O)O)c(O)c3)c2)c1
InChIKey: VQJYHUCYXPYRLK-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Binding affinity to his-tagged NDM-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as substrate hydrolysis by measuring inhibition constant using imipenem as substrate in presence of 10 uM of Zinc by Michaelis-menten equation based analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 390.44, ALogP 4.01, HBA 4, HBD 4, PSA 98.66, QED 0.49
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](CC(=O)O)NC1=O
InChIKey: KRAXFUYOYJUYHW-KPNXAKPJSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta-5 in human erythrocytes using Suc-LLVY-AMC as substrate by AK-740 assay
Measurement: Ki = 2492 nM (pChEMBL 5.599999904632568)
Descriptors: MW 570.73, ALogP 3.16, HBA 5, HBD 5, PSA 153.7, QED 0.2
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21)C(=O)OCCN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1
InChIKey: WWSKAHIVFKSZEE-VEQJOPCYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged recombinant BRD4 BD1 domain (44 to 168 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 0.5 hrs by FITC-labeled JQ1 based competitive fluorescence polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 984.05, ALogP 8.6, HBA 16, HBD 3, PSA 184.75, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: IOLKOMKXZSFAGT-DYNXDNECSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.096 nM (pChEMBL 10.020000457763672)
Descriptors: MW 3613.12
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3NC(=O)CCl)c(C)c2)cc1
InChIKey: INODTTCRMBPOOV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-fused RORgamma LBD (unknown origin) expressed in HEK293T cells incubated for 48 hrs by luciferase based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 485.01, ALogP 4.81, HBA 4, HBD 2, PSA 92.34, QED 0.45
Compound (SMILES): CCOc1ccc(/C=N/Nc2ccnc3ccc(Br)cc23)cc1
InChIKey: VEPLIEFCMUVJPT-CIAFOILYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin)
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 370.25, ALogP 4.84, HBA 4, HBD 1, PSA 46.51, QED 0.52
Compound (SMILES): c1ccc2c(-c3nc(N[C@H]4CCCNC4)nc4ccsc34)c[nH]c2c1
InChIKey: UEQDUFKJHSOXJD-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 349.46, ALogP 4, HBA 5, HBD 3, PSA 65.63, QED 0.52
Compound (SMILES): CCN(C[C@@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(C)cccc1Cl
InChIKey: SFRIOWVLYQYXOJ-QHCPKHFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor (unknown origin) incubated for 24 hrs by cell based microplate analysis
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 541.93, ALogP 3.74, HBA 6, HBD 3, PSA 113.48, QED 0.38
Compound (SMILES): O=C(N1CCC(N2[C@H](c3ccc4c(c3)OCO4)[C@@H](c3ccccc3)S2(=O)=O)CC1)n1cncn1
InChIKey: XQIQJJWMZHTQRW-FGZHOGPDSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL (1 to 303 residues) expressed in human COS7 cells using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition by scintillation counting analysis
Measurement: IC50 = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 481.53, ALogP 2.57, HBA 8, HBD 0, PSA 106.86, QED 0.57
Compound (SMILES): Cn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CC2(CC4)CCN(C(=O)CO)C2)n1
InChIKey: VTCUGFUAVVCXGB-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP1-Dual cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 433.34, ALogP 3.57, HBA 4, HBD 2, PSA 74.15, QED 0.65
Compound (SMILES): Cc1cccc(C)c1N1CCC(n2c(=O)n(C(C)c3ccccc3C(F)(F)F)c3ccccc32)CC1
InChIKey: RGLZXRSMPYRDMG-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at recombinant human ProLink-tagged C5aR1 expressed in CHO-K1 cells assessed as reduction in hC5a stimulated beta-arrestin-2 recruitment by DISCO assay
Measurement: IC50 = 12850 nM (pChEMBL 4.889999866485596)
Descriptors: MW 493.57, ALogP 6.89, HBA 4, HBD 0, PSA 30.17, QED 0.31
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)cc(NCCN3CCCC3)nc2cc1OCCCN1Cc2ccccc2C1
InChIKey: SUZVEIRRWBZVHW-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Displacement of FL-H3K4me3 peptide from human N-terminal His10 tagged SPIN1 (G21 to S262 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 586.83, ALogP 5.82, HBA 8, HBD 2, PSA 65.13, QED 0.24
Compound (SMILES): CC(C)c1ccc(Cc2sc(N)nc2C(=O)O)cc1
InChIKey: XQXGOTVAWGPLTC-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of N-terminal His6-tagged CSN5 (2 to 257 residues) (unknown origin) transfected in Transetta cells preincubated for 20 mins followed by N-(2-(3-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)thioureido)ethyl)-3-(2-(5-methyl-[1,1'-biphenyl]-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide probe addition and measured after 1 hr by fluorescence based microplate reader assay
Measurement: IC50 = 80060 nM (pChEMBL 4.099999904632568)
Descriptors: MW 276.36, ALogP 3.14, HBA 4, HBD 2, PSA 76.21, QED 0.9
Compound (SMILES): O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCCc1ccccc1
InChIKey: LASGDQKGIZZKIZ-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ER as substrate in presence of NADPH by fluorescence based assay
Measurement: IC50 = 57.29 nM (pChEMBL 7.239999771118164)
Descriptors: MW 408.3, ALogP 5.22, HBA 2, HBD 0, PSA 37.38, QED 0.43
Compound (SMILES): N[C@]1(C(=O)O)C[C@H](CCB(O)O)CN(C(=O)[C@@H]2CCCN2)C1
InChIKey: XBTGUQHOIGYWTB-OUJBWJOFSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using L-arginine hydrochloride as substrate assessed as inhibition of urea production incubated for 20 mins by colorimetric analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 313.16
Compound (SMILES): C[C@@H](c1cccc(OC(=O)NCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1)N(C)C
InChIKey: IJTJZAWRGQSCSI-FQEVSTJZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE incubated for 10 mins
Measurement: IC50 = 8.28 nM (pChEMBL 8.079999923706055)
Descriptors: MW 509.09, ALogP 6.76, HBA 5, HBD 2, PSA 66.49, QED 0.3
Compound (SMILES): CN(c1cc(Cl)cc(Cl)c1)c1cc(Cl)nc(OCCC(=O)O)n1
InChIKey: REAMAAFHCOWUAI-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Partial agonist activity at recombinant human RXR alpha LBD (223 to 462 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 376.63, ALogP 4.06, HBA 5, HBD 1, PSA 75.55, QED 0.77
Compound (SMILES): CC(C)(O)COc1ccc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(Cl)cc6)c(=O)c45)cc3F)ccnc2c1
InChIKey: DQMZBEHEUJDCNM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) by FRET based Z'-LYTE assay
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 597.05, ALogP 7.62, HBA 7, HBD 3, PSA 109.36, QED 0.17
Compound (SMILES): O=C1NCCCCCCNc2ncc(Cl)c(n2)Nc2cc1[nH]n2
InChIKey: XUITYKYHMPZXTM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Binding affinity to N-terminal full length human MST1 expressed in intact HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 335.8, ALogP 2.31, HBA 6, HBD 4, PSA 107.62, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2coc3ccccc3c2=O)c(Cl)c1
InChIKey: RHNIXLVLFLGTRQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 2338 nM (pChEMBL 5.630000114440918)
Descriptors: MW 378.79, ALogP 2.35, HBA 5, HBD 2, PSA 119.47, QED 0.72
Compound (SMILES): O=C(O)CCOc1nc(Cl)cc(N2CCCc3cc(Cl)ccc32)n1
InChIKey: NCQCKCOGMKOHQU-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Partial agonist activity at recombinant human RXR alpha LBD (223 to 462 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 368.22, ALogP 3.72, HBA 5, HBD 1, PSA 75.55, QED 0.81
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)NC(=O)CC[C@@H]12
InChIKey: PRBWKAHBBPZNNA-MZZNYACFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-alpha-[methyl-3H]methylhistamine dihydrochloride from human Histamine H3 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation analyzer
Measurement: Ki = 60.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 410.6, ALogP 4.66, HBA 3, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): O=C1NCC(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)Nc2ccccc21
InChIKey: UNJCZSCIWNQLFD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 382.39, ALogP 5.27, HBA 2, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@]1(C)CCC/C=C/CCC[C@](C)(NC(C)=O)C(=O)N[C@@H](CNC(=O)c2cc(S(=O)(=O)F)ccc2OC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N1)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CNTNHKADFJEROT-RIKHGASRSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of biotinylated BH3 peptide from N-terminal His6-tagged human Mcl-1 ligand binding domain (172 to 323 residues) expressed in Escherichia coli BL21(DE3) gold pLysS cells preincubated with protein for 2 hrs followed by incubation with BH3 peptide for 2 hrs by DELFIA assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1938.27
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cc(NC(=O)c2ccc3ccccc3c2)cc(B(O)O)c1)C1CCCCC1
InChIKey: BHJRIXWSZVPDAK-DEOSSOPVSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of full-length PDE3B (M1 to E1112 residues) (unknown origin) using FAM-cAMP as substrate incubated for 120 mins by TR-FRET IMAP assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 487.37
Compound (SMILES): CC(C)CC(=O)Nc1ccc(N(C)C)c(CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)c1
InChIKey: ANURASCLARAQJJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity against human FXR transfected in HEK293T cells co-transfected with pCDNA-hFXR and pRL-TK incubated for 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 497.64, ALogP 5.27, HBA 4, HBD 1, PSA 69.72, QED 0.41
Compound (SMILES): COCCNc1cc(NC(=O)c2cn(C)c3cc(-c4ccccc4OC)c(C=O)nc23)ncc1C#N
InChIKey: LXWSBVYRVLJLNQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His tagged FGFR4 (unknown origin) expressed in Escherichia coli (DE3) (NEB) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 116.9 nM (pChEMBL 6.929999828338623)
Descriptors: MW 484.52, ALogP 3.64, HBA 9, HBD 2, PSA 131.16, QED 0.27
Compound (SMILES): CC(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@@H]2NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC/C=C/CC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC2=O)C(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](C(N)=O)CSCCC3=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ALSZGCMPATUEIC-JCCVMCOCSA-N
Target: Thymic stromal lymphopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: Q969D9
Assay: Binding affinity to TEV cleavable N-terminal 6xHN/ C-terminal Avi-tagged biotinylated human TSLP (29 to 159 residues) transfected in human Expi293F cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 1705.94
Compound (SMILES): CCOc1cc(C#Cc2ccc(C(C)(C)C)cc2)cc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccc(cc1)OC2
InChIKey: QNYNIHYSWSRERC-CYANAVLGSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 903.13, ALogP 8.06, HBA 7, HBD 4, PSA 144.09, QED 0.13
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc2n1C1CCCC1
InChIKey: QSFLJKWUAIYKRN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 428.52, ALogP 2.64, HBA 7, HBD 2, PSA 123.21, QED 0.64
Compound (SMILES): CCOc1ccc(NC(=O)C2CCC2)cc1C(=O)NC(C)c1cccc(-c2nccs2)c1
InChIKey: OAXWRWVCPNAAFJ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14721
Assay: Inhibition of human KV2.1 stably expressed in HEK293 cells by whole cell patch-clamp assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 449.58, ALogP 5.44, HBA 5, HBD 2, PSA 80.32, QED 0.48
Compound (SMILES): COc1ccccc1C1NS(=O)(=O)c2cccc3c(N(C)C)ccc1c23
InChIKey: XCFDDEOGVFLXBA-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine TNAP using CDP-star as substrate preincubated with enzyme for 3 to 5 mins followed by substrate addition and measured after 15 mins by luminescence based analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 368.46, ALogP 3.3, HBA 4, HBD 1, PSA 58.64, QED 0.77
Compound (SMILES): CC(C)=C1C(=O)Nc2cc(-c3cnn(C)c3)c(NS(=O)(=O)C3CCCCC3)cc21
InChIKey: SNJAMUZCVAFWKV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 414.53, ALogP 3.91, HBA 5, HBD 2, PSA 93.09, QED 0.74
Compound (SMILES): CCc1sc(C(C2=C(O)CCCC2=O)C2=C(O)CCCC2=O)cc1[N+](=O)[O-]
InChIKey: STFRGUNEBBLSEO-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of WRN in human HCT-116 cells
Measurement: IC50 = 77010 nM (pChEMBL 4.110000133514404)
Descriptors: MW 391.45, ALogP 4.43, HBA 7, HBD 2, PSA 117.74, QED 0.57
Compound (SMILES): CC(C)(C)C(=O)Nc1nc(C(F)(F)F)c(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)s1
InChIKey: IDCFRCCDKROICH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant full length his tagged PI4KB (unknown origin) incubated for 10 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 494.49, ALogP 7.03, HBA 6, HBD 2, PSA 66.91, QED 0.38
Compound (SMILES): O=c1nc(NCc2ccc3ccccc3c2)[nH]c2c1CN(Cc1ccccc1)CC2
InChIKey: YBEFXXOLMSGFPT-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 396.49, ALogP 4.09, HBA 4, HBD 2, PSA 61.02, QED 0.53
Compound (SMILES): Cc1cc(CNc2cccc(CN)c2)cc(-c2ccc(C(=O)O)c(O)c2)c1
InChIKey: MENSHUGZAHFZAH-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Binding affinity to his-tagged NDM-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as substrate hydrolysis by measuring inhibition constant using imipenem as substrate in presence of 10 uM of Zinc by Michaelis-menten equation based analysis
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 362.43, ALogP 4.14, HBA 4, HBD 4, PSA 95.58, QED 0.53
Compound (SMILES): N[C@H](Cc1cccc(O)c1)C(=O)Nc1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: BJYRNEIYLCYWMD-HXUWFJFHSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 372.43, ALogP 3.44, HBA 4, HBD 4, PSA 104.03, QED 0.43
Compound (SMILES): C[C@H]1CNCC[C@@H]1NC(=O)C(C)(C)Cc1ccc(Cl)cc1
InChIKey: KKVGBNFJDCGUKO-WFASDCNBSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at SSTR4 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cellular cAMP level incubated for 30 mins by HTRF analysis
Measurement: EC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 308.85, ALogP 3.02, HBA 2, HBD 2, PSA 41.13, QED 0.9
Compound (SMILES): CP(C)(=O)c1c(C#N)ccc2c(-c3nc(N[C@H]4CC[C@H](N)C4)nc4ccsc34)c[nH]c12
InChIKey: BCIYCFUPZKVHKU-KBPBESRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 450.51, ALogP 4.25, HBA 7, HBD 3, PSA 120.48, QED 0.4
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCCOc2ccccc2CN3)CCNCC1
InChIKey: GWRVGNYOXQHPMF-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 477.66, ALogP 4.98, HBA 8, HBD 3, PSA 88.4, QED 0.46
Compound (SMILES): O=C1[C@H](c2ccc3c(c2)OCO3)[C@@H](c2ccc3c(c2)OCO3)N1C1CCN(C(=O)n2cncn2)CC1
InChIKey: XGNVSITZXREQST-DHIUTWEWSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL (1 to 303 residues) expressed in human HeLa cells using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 20 mins by scintillation counting analysis
Measurement: IC50 = 6.95 nM (pChEMBL 8.15999984741211)
Descriptors: MW 489.49, ALogP 2.54, HBA 9, HBD 0, PSA 108.25, QED 0.52
Compound (SMILES): CCCOc1ccc(Cl)cc1Cn1cc(-c2ccc(C(=O)O)cc2)nn1
InChIKey: FGOFANYOVCITQO-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS treated mouse J774.A1 cells assessed as inhibition of ATP-stimulated IL-1beta secretion pre-incubated for 30 mins followed by ATP addition measured after 30 mins by ELISA
Measurement: IC50 = 11960 nM (pChEMBL 4.920000076293945)
Descriptors: MW 371.82, ALogP 4.13, HBA 5, HBD 1, PSA 77.24, QED 0.68
Compound (SMILES): C[C@](O)(CN1C2CCC1CN(c1ccc(C#N)cc1)C2)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: GAVATFLEVMPVCI-VUNKPPBISA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCaP cells assessed as reduction in R1881-induced AR transcriptional activity preincubated for 60 mins followed by R1881 addition and measured after 24 hrs by Steady-Glo reagent based luciferase assay
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 483.49, ALogP 3.49, HBA 6, HBD 2, PSA 103.39, QED 0.68
Compound (SMILES): Cc1cccc(-c2sc(C)nc2C(=O)N2CCC[C@H]2Cc2cccc(-n3cccn3)c2)c1
InChIKey: NIEKUZAHPSOMLB-QFIPXVFZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells preincubated for 120 mins followed by orexin-A addition by FLIPR assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 442.59, ALogP 5.46, HBA 5, HBD 0, PSA 51.02, QED 0.41
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCCC2c2cncn2C)c1
InChIKey: MCAUNDPNFBCFPY-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me0 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of MTA by fluorescence anisotropy
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 327.39, ALogP 1.82, HBA 5, HBD 1, PSA 80.12, QED 0.85
Compound (SMILES): CNCc1cccc(NCc2ccc(-c3ccc(C(=O)O)cc3)o2)c1
InChIKey: TVMHESAHFPWKSI-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Binding affinity to his-tagged NDM-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as substrate hydrolysis by measuring inhibition constant using imipenem as substrate in presence of 10 uM of Zinc by Michaelis-menten equation based analysis
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 336.39, ALogP 3.98, HBA 4, HBD 3, PSA 74.5, QED 0.61
Compound (SMILES): N=C(CSc1nnc(-c2ccc3c(c2)nc(CN2CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC2)n3C[C@@H]2CCO2)[nH]1)NO
InChIKey: NEYVWXBOJQICOL-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity human GLP-1R stably expressed in HEK293 cells assessed as reduction in intracellular cAMP level incubated for 30 mins by multiplate reader analysis
Measurement: EC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 692.22, ALogP 5.8, HBA 11, HBD 4, PSA 150.09, QED 0.05
Compound (SMILES): Cc1ccc(-c2cc(Cl)cc(Oc3c(C(F)(F)F)ccn(Cc4n[nH]c(=O)n4C)c3=O)c2)cc1
InChIKey: NVGYSYMOPIDPOB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase assessed as reduction of biotin-dUTP incorporation into protein using ABTS as substrate preincubated with compound for 1 hr followed by substrate addition in presence of biotin-labeled dNTPs by ELISA analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 490.87, ALogP 4.76, HBA 6, HBD 1, PSA 81.91, QED 0.44
Compound (SMILES): CC(C)n1ccc2cc(-c3ccc4nnc(Cc5ccc6ncccc6c5)n4n3)ccc21
InChIKey: SLHXYQNYPWJGTF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 114.2 nM (pChEMBL 6.940000057220459)
Descriptors: MW 418.5, ALogP 5.47, HBA 6, HBD 0, PSA 60.9, QED 0.38
Compound (SMILES): CC(C)(O)C#Cc1cnc2ccc(-c3c(-c4ccc(F)cc4)ncn3CC(F)F)cc2c1
InChIKey: JHJDHHRXJXLBKS-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of recombinant human TNIK (1 to 367 residues) using RLGRDKYKTLRQI as substrate incubated for 40 mins in presence of ATP at Km concentration by radiometric scintillation counting analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 435.45, ALogP 5.29, HBA 4, HBD 1, PSA 50.94, QED 0.44
Compound (SMILES): CC(C)(C)CCCOc1ccc(-c2cccc(CNc3ccc(CCC(=O)O)cc3)c2)c(F)c1
InChIKey: FGQBVQXRUDQGEE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by Fluo4-AM dye based FLIPR assay
Measurement: EC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 463.59, ALogP 7.33, HBA 3, HBD 2, PSA 58.56, QED 0.29
Compound (SMILES): Cc1ccccc1Oc1ccc2nc3c(c(N)c2c1)CCCCC3.Cl
InChIKey: GBUUUIJASGVPFC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by spectrophotometric Ellman's method
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 318.42, ALogP 5.19, HBA 3, HBD 1, PSA 48.14, QED 0.66
Compound (SMILES): O=c1n(Cc2ccccc2C(F)(F)F)c2ccccc2n1C1CCN(Cc2ccccc2)CC1
InChIKey: UJUWVYRVFDQOTB-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at recombinant human ProLink-tagged C5aR1 expressed in CHO-K1 cells assessed as reduction in hC5a stimulated beta-arrestin-2 recruitment by DISCO assay
Measurement: IC50 = 2087 nM (pChEMBL 5.679999828338623)
Descriptors: MW 465.52, ALogP 5.71, HBA 4, HBD 0, PSA 30.17, QED 0.38
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(S(=O)(=O)NCCCCCC(=O)NO)cc1F)(C3)C2
InChIKey: REAFITKIRZLJDO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 524.66, ALogP 4.04, HBA 5, HBD 5, PSA 136.63, QED 0.18
Compound (SMILES): Cc1cc(-c2cnn(C(F)F)c2)ncc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIKey: WQBRQCKPAGPOLL-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK incubated for 30 mins in presence of Mg/ATP by HTRF method
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 456.46, ALogP 3.19, HBA 10, HBD 1, PSA 104.68, QED 0.49
Compound (SMILES): Cc1nc([C@H](C)Oc2nn(C)c3nnc(-c4c[nH]c(=O)[nH]c4=O)cc23)ccc1F
InChIKey: JKXWZRRSCDXDEY-VIFPVBQESA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 in human MDA-MB-231 cells preincubated for 30 mins followed by AMP addition and measured after 45 mins by plate reader analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 397.37, ALogP 1.39, HBA 8, HBD 2, PSA 131.44, QED 0.53
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CC2(CCCCC2)C[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NCc1ccccc1)C(C)(C)C
InChIKey: UOAJBSPQDBHHRC-SONWIMMPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of wild type recombinant SARS-CoV-2 3CLpro (1 to 306 residues) expressed in Escherichia coli (DE3) competent cells using CP488-ESATLQSGLRKAK-(CPQ2)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 4 hrs by FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 620.74, ALogP 4.11, HBA 6, HBD 3, PSA 133.91, QED 0.32
Compound (SMILES): CCC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccc(C)cc4)cc3F)ncnc2cc1OC
InChIKey: VRKMWQIDOAKMDP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 8432 nM (pChEMBL 5.070000171661377)
Descriptors: MW 516.57, ALogP 6.19, HBA 6, HBD 2, PSA 102.44, QED 0.26
Compound (SMILES): Cc1cccc(COc2ccc3[nH]c(CC(N)=O)nc3c2)c1
InChIKey: IKPMOCHUELHHTI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B preincubated with compound for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 613.7 nM (pChEMBL 6.210000038146973)
Descriptors: MW 295.34, ALogP 2.48, HBA 3, HBD 2, PSA 81, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3cccc(CN)c3)CC1)C2
InChIKey: OWORPMFCVCYKBL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 408.54, ALogP 3.82, HBA 5, HBD 1, PSA 64.79, QED 0.75
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnc3[nH]c(C4CCCNC4)cc3c2)cs1
InChIKey: DCLGZQBRJREYGM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Binding affinity to GST tagged ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells incubated for 1 hr by fluorescence based lanthascreen assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 408.45, ALogP 4.05, HBA 4, HBD 3, PSA 69.81, QED 0.61
Compound (SMILES): C[C@H](CCC(=O)N1CCc2nc(NCc3ccccc3)ncc2C1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FPPJUGXVSBTUJQ-WJNKWXDLSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX in using LPC as substrate by fluorescence based microplate reader assay
Measurement: IC50 = 341.58 nM (pChEMBL 6.46999979019165)
Descriptors: MW 614.88, ALogP 6.38, HBA 6, HBD 3, PSA 98.58, QED 0.33
Compound (SMILES): CCN1C(=O)c2cccc3ccc(Br)c(c23)C1=O
InChIKey: ZVOFFLNCBIWDCB-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ER as substrate in presence of NADPH by fluorescence based assay
Measurement: IC50 = 3.52 nM (pChEMBL 8.449999809265137)
Descriptors: MW 304.14, ALogP 3.22, HBA 2, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): Nc1ncc(-c2ccc3nccc(-c4ccncc4)c3c2)cc1S(N)(=O)=O
InChIKey: ZKVJGNWKPGDONB-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation in human OVCAR-8 cells assessed as reduction in pAKT level incubated for 24 hrs by Western blot analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 377.43, ALogP 2.59, HBA 6, HBD 2, PSA 124.85, QED 0.57
Compound (SMILES): CS(=O)(=O)CC(=O)N1CCC2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccnc(C(F)(F)F)c5)c4c3C2)C1
InChIKey: MLSDAWVXUKSCOW-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP1-Dual cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 = 9480 nM (pChEMBL 5.019999980926514)
Descriptors: MW 560.43, ALogP 5.31, HBA 4, HBD 1, PSA 83.13, QED 0.47
Compound (SMILES): CCOc1ccc(NC(=O)C2CC2)cc1C(=O)NC(C)c1cccc(-c2nccs2)c1
InChIKey: MLSXBVRBZQCXLM-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14721
Assay: Inhibition of human KV2.1 stably expressed in HEK293 cells by whole cell patch-clamp assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 435.55, ALogP 5.05, HBA 5, HBD 2, PSA 80.32, QED 0.52
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2ccc(CN)cc2)NC1=O
InChIKey: PGRATUXAJDROPA-NPEUYAIASA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta-5 in human erythrocytes using Suc-LLVY-AMC as substrate by AK-740 assay
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 631.86, ALogP 4.38, HBA 5, HBD 5, PSA 142.42, QED 0.17
Compound (SMILES): COc1ccc(CNc2nc(=O)c3c([nH]2)CCN(Cc2ccccc2)C3)cc1
InChIKey: QDFCNKWKPICTOA-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 376.46, ALogP 2.95, HBA 5, HBD 2, PSA 70.25, QED 0.69
Compound (SMILES): COc1cc(N2CCN(C[C@](C)(O)C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)CC2)ccc1C#N
InChIKey: RQGIOFSHZVEGJB-QHCPKHFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCaP cells assessed as reduction in R1881-induced AR transcriptional activity preincubated for 60 mins followed by R1881 addition and measured after 24 hrs by Steady-Glo reagent based luciferase assay
Measurement: IC50 = 655.3 nM (pChEMBL 6.179999828338623)
Descriptors: MW 487.48, ALogP 2.97, HBA 7, HBD 2, PSA 112.62, QED 0.64
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CCC[C@@H]1CN
InChIKey: FJIUMDPDBIDHCQ-QCENPCRXSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3/N-terminal FAM-tagged human BCL9 (350 to 375 residues) protein-protein interaction incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 656.83, ALogP 3.64, HBA 7, HBD 4, PSA 148.92, QED 0.23
Compound (SMILES): CC(C)CC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C
InChIKey: FAXGPCHRFPCXOO-KGCOJOICSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human Cathepsin D using MCA labeled GKPILFFRLK(DNP)-D-R-NH2 as substrate preincubated for 10 mins followed by substrate addition by FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 685.9, ALogP 1.47, HBA 8, HBD 8, PSA 223.26, QED 0.08
Compound (SMILES): CCOc1cccc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H]([C@@H](C)OC)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccc(cc1)OC2
InChIKey: YMFQCTAUBIVFQC-BALMQKECSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 728.89, ALogP 4.03, HBA 8, HBD 4, PSA 153.32, QED 0.3
Compound (SMILES): CC(C)C[C@H](C(=O)Nc1ccc(-c2ccnc3[nH]ccc23)cc1)N(C)C
InChIKey: RTDGWJOKPGBERN-LJQANCHMSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 350.47, ALogP 4.14, HBA 3, HBD 2, PSA 61.02, QED 0.7
Compound (SMILES): N#Cc1cccc(CN2CCc3[nH]c(NCc4cccc(F)c4)nc(=O)c3C2)c1
InChIKey: JSOVNCZQFMVTDJ-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.43, ALogP 2.95, HBA 5, HBD 2, PSA 84.81, QED 0.7
Compound (SMILES): C[C@H](NC(=O)c1cn(C)c2ccc(-c3ccc4c(NC(=O)C5CC5)c[nH]c4c3)cc12)c1cccc(F)c1
InChIKey: QTHNRTDJVMBDHR-KRWDZBQOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.57, ALogP 6.31, HBA 3, HBD 3, PSA 78.92, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(COc2ccc3c(N4CCNCC4)cc(=O)oc3c2)cc1
InChIKey: MLQCCTAVKREBAX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 9419 nM (pChEMBL 5.03000020980835)
Descriptors: MW 415.47, ALogP 1.43, HBA 7, HBD 2, PSA 114.87, QED 0.61