lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccc(S(C)(=O)=O)c3)n2)cc1
InChIKey: XHKRBXMSWNYVHG-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 436.46, ALogP 4.56, HBA 6, HBD 2, PSA 83.98, QED 0.59
Compound (SMILES): N#Cc1c(-c2ccc(Cl)s2)nc(SCc2ccccc2)[nH]c1=O
InChIKey: ASVYOJZZUHZLGO-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Displacement of [3H]cGMP from PDE1C2 (147 to 531 residues)(unknown origin) incubated for 15 mins by scintillation counter analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 359.86, ALogP 4.32, HBA 5, HBD 1, PSA 69.54, QED 0.56
Compound (SMILES): CCN1Cc2cc(OC)c(OC)cc2-c2cccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c21
InChIKey: FSDKCSGPMYQIBP-UHFFFAOYSA-N
Target: Nucleoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC9
Assay: Binding affinity to SARS-CoV-2 N-pro assessed as dissociation constant by SPR analysis
Measurement: Kd = 37900 nM (pChEMBL 4.420000076293945)
Descriptors: MW 478.46, ALogP 4.78, HBA 8, HBD 1, PSA 137.08, QED 0.38
Compound (SMILES): COC(=O)Cc1ccc(CNc2ccc(C)c(C(=O)N[C@H](C)c3cccc4ccccc34)c2)cc1
InChIKey: NUTJPPPBLDYUOR-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS Cov-2 papain-like protease extracted form Escherichia coli Rosetta (DE3) using fluorogenic substrate RLRGG-AMC assessed as inhibition rate by measuring fluorescent signal incubated for 30 mins
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 466.58, ALogP 5.97, HBA 4, HBD 2, PSA 67.43, QED 0.31
Compound (SMILES): COc1c(F)ccc2[nH]nc(CCN(C)C)c12
InChIKey: FUWCSEOQHDJGLJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A receptor (unknown origin) expressed in HEK293 cells incubated for 50 mins by Fluo-4 direct dye based FLIPR calcium flux assay
Measurement: EC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 237.28, ALogP 1.81, HBA 3, HBD 1, PSA 41.15, QED 0.88
Compound (SMILES): CCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)OC4(CCN(C(C)=O)CC4)CC5=O)n3)nc2)CC1
InChIKey: PZQNUTKOYPSUPO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 587.66, ALogP 3.55, HBA 9, HBD 1, PSA 120.86, QED 0.48
Compound (SMILES): Cn1cc(-c2cnc(N)c3c2OCCN([C@H]2CCC[C@@H]2OCc2ccc(-c4ccc(C(C)(C)N5CCN(CCO)CC5)cc4)cc2)C3)cn1
InChIKey: JVDWGTWEAFXZTC-ZPGRZCPFSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MerTk cytoplasmic domain (528 to end residues) expressed in baculovirus expression system using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 665.88, ALogP 4.91, HBA 10, HBD 2, PSA 105.14, QED 0.24
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2N[C@H](C)c2ccccc2)n1
InChIKey: CAWNPHNPLIIGTM-CYBMUJFWSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 323.4, ALogP 3, HBA 5, HBD 2, PSA 75.6, QED 0.76
Compound (SMILES): COc1ccc(N2C(=O)c3c(sc4c3CCCCC4)OC2c2ccc(Cl)cc2)cc1
InChIKey: CUMYADKGBACRPS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) incubated for 40 mins in presence of substrate
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 439.96, ALogP 6.42, HBA 4, HBD 0, PSA 38.77, QED 0.44
Compound (SMILES): Cc1ccc2nc(N3CCCN(C(=O)c4cc(F)ccc4-n4nccn4)[C@@H](C)C3)sc2c1
InChIKey: GUBHCJUNMKHTLE-INIZCTEOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]5IBOM from OX1R (unknown origin) transfected in CHO cells assessed as inhibition constant incubated for 1.5 hrs by automated gamma-counter analysis
Measurement: Ki = 7.46 nM (pChEMBL 8.130000114440918)
Descriptors: MW 450.54, ALogP 4.07, HBA 7, HBD 0, PSA 67.15, QED 0.47
Compound (SMILES): Cc1oc(CN(C)C(=O)C2=Cc3cc(Cl)ccc3OC2)cc1C(=O)O
InChIKey: TYCWBIIHHXCSIS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.78, ALogP 3.37, HBA 4, HBD 1, PSA 79.98, QED 0.9
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)N3CCN(C(C)C)CC3)cc2)ncc1Cl
InChIKey: MAIDEWBUFJEFEO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) in presence of substrate/ATP incubated for 40 mins by kinase-Glo plus luminescence kinase assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 523.04, ALogP 4.53, HBA 7, HBD 4, PSA 114.52, QED 0.36
Compound (SMILES): CCCCCC(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)Nc3ccc(F)cc3)c2)s1
InChIKey: CZZLTXIFKUSROF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KIII-beta (unknown origin)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 491.61, ALogP 5.59, HBA 6, HBD 2, PSA 97.39, QED 0.36
Compound (SMILES): COc1cc(CC(=O)N2CCC(NC(=O)NCC(C)C)CC2)cc(OC)c1
InChIKey: MCHTZKYEKDULME-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by HPLC-MS analysis
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 377.49, ALogP 2.19, HBA 4, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCNC(=O)CCCCC[N+]2=C(/C=C/C=C/C=C3/N(C)c4ccccc4C3(C)C)C(C)(C)c3ccccc32)C1c1cccc(Cl)c1Cl
InChIKey: XZOWTZMQBMTEQT-UHFFFAOYSA-O
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Antagonist activity at Cav1.2 (unknown origin) stably expressed in HEK293 cells assessed as inhibition of LTCC current by Whole cell patch clamp assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 921.04, ALogP 11.68, HBA 7, HBD 2, PSA 99.98, QED 0.05
Compound (SMILES): CO[C@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3ccccc3)nn2)[C@H]1O
InChIKey: MFNXYDXFYYIPLB-FQKPHLNHSA-N
Target: Galectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56470
Assay: Binding affinity to C-terminal human Galectin-4 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 32000 nM (pChEMBL 4.5)
Descriptors: MW 321.33, ALogP -0.43, HBA 8, HBD 3, PSA 109.86, QED 0.7
Compound (SMILES): CC(C)Nc1nc(N[C@H](C)C(F)(F)F)nc(C(C)c2ccccc2)n1
InChIKey: RTLTZUQVTMMLDQ-PIJUOVFKSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate preincubated with compound for 16 hrs followed by substrate addition and measured after 1 hr in presence of NADPH by fluorescence based analysis
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 353.39, ALogP 4.21, HBA 5, HBD 2, PSA 62.73, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CN1CCC(NC(=O)CCc2cn(CCCCC(NC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)C(=O)NC[C@H]3CC[C@H](C(=O)N[C@@H](Cc4ccc5ccccc5c4)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)CC3)nn2)CC1)C(C)C)C(N)=O
InChIKey: IOJVXUSWJYJFNR-HKPHVUIASA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Displacement of 68Ga-PSMA-10 from PSMA in human LNCaP cells incubated for 45 mins by competitive binding based gamma counter analysis
Measurement: IC50 = 6.41 nM (pChEMBL 8.1899995803833)
Descriptors: MW 2529.93
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2cn3cc(C)ccc3n2)c1
InChIKey: QWVVVMLHHMZQGJ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by FLIPR assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 401.47, ALogP 2.79, HBA 7, HBD 0, PSA 71.56, QED 0.53
Compound (SMILES): [2H]C([2H])([2H])c1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)nc2sccc12
InChIKey: BJONTHMSQWQIGM-FIBGUPNXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase incubated for 40 mins in presence of poly(rA) template/oligo(dT)16 primer by Pico-Green dye based analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 512.64, ALogP 5.15, HBA 8, HBD 2, PSA 117.16, QED 0.35
Compound (SMILES): O=C(O)c1ccc(OCC2CCN(Cc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)c(F)c1
InChIKey: BGKYXNUKJPBATF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs using fluorescein coactivator peptide by FRET assay
Measurement: EC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 519.4, ALogP 6.65, HBA 5, HBD 1, PSA 75.8, QED 0.36
Compound (SMILES): COC(=O)/C=C/CNC(=O)CCc1ccccc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: XTZFJWYHBVVMQZ-YCZZBHQNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease using Z-Arg-Leu-Arg-Gly-Gly-AMC as substrate incubated for 15 mins
Measurement: IC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 444.53, ALogP 4.11, HBA 4, HBD 2, PSA 84.5, QED 0.38
Compound (SMILES): c1ccc(CCN(CCc2cccc3[nH]ncc23)CC2CCC2)cc1
InChIKey: LCUYMXYHBMFODT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cell membranes assessed as increase in [35S]GTPgammaS binding
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 333.48, ALogP 4.45, HBA 2, HBD 1, PSA 31.92, QED 0.66
Compound (SMILES): CCCCCC(CCCCC)C(=O)Oc1ccc(/C=C/C(=O)NCC(=O)N[C@H](C(=O)N[C@H](CCC(=O)OCC)C(=O)OCC)C(C)C)cc1OC
InChIKey: LUFMOFRCZTUCGZ-DWINEKGASA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human NOD2 expressed in HEK-Blue hNOD1 incubated for 18 hrs
Measurement: EC50 = 88.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 717.9, ALogP 5.04, HBA 10, HBD 3, PSA 175.43, QED 0.05
Compound (SMILES): COc1cccc2c(NC3CCC(NS(N)(=O)=O)CC3)c(C#N)cnc12
InChIKey: RILJIUPGSHEYLY-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 transfected in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs by luminescence based AMP-glo assay
Measurement: IC50 = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 375.45, ALogP 1.63, HBA 6, HBD 3, PSA 130.13, QED 0.73
Compound (SMILES): Cc1cc2cnn(-c3cnn(C)c3)c2cc1C1C[C@@H]2CN(C3CCCS(=O)(=O)C3)C[C@@H]2C1
InChIKey: GMZCSJJYZSFFAY-DLIHROTGSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human LRRK2 using LRRKide as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 453.61, ALogP 3.07, HBA 7, HBD 0, PSA 73.02, QED 0.61
Compound (SMILES): O=C(O)c1[nH]c2c(c1-c1cccc(F)c1)CCc1ccccc1-2
InChIKey: GDSZOEUYRRTVQY-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of N-terminal truncated NDM1 (1 to 49N residues) (unknown origin) extracted from Escherichia coli BL21(DE3) cells using FC5 as substrate preincubated for 10 mins followed by substrate addition and measured immediately by fluorescence based analysis
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 307.32, ALogP 4.28, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CC(C)Nc1nc(N[C@H](C)C(F)(F)F)nc(C2=CCC(O)CC2)n1
InChIKey: WANFQFGZDRDJPB-BFHBGLAWSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate preincubated with compound for 16 hrs followed by substrate addition and measured after 1 hr in presence of NADPH by fluorescence based analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 345.37, ALogP 2.98, HBA 6, HBD 3, PSA 82.96, QED 0.76
Compound (SMILES): N#Cc1cccc(CN2CCc3[nH]c(=O)n(Cc4ccc(Cl)c(Cl)c4)c(=O)c3C2)c1
InChIKey: DQSWREBDNVEGNC-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human ClpP using FITC-casein as substrate assessed as increase in proteolytic activity preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: EC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 441.32, ALogP 3.32, HBA 5, HBD 1, PSA 81.89, QED 0.67
Compound (SMILES): O=C(NO)c1ccc(Cn2c3cc4c(cc3c3[nH]c(=O)c5ccccc5c32)OCO4)cc1
InChIKey: QBZQLAWHEYEGLX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 427.42, ALogP 3.53, HBA 6, HBD 3, PSA 105.58, QED 0.3
Compound (SMILES): Oc1cccc(CN2CCC3(CC2)CC(CCc2ccccc2)CCO3)c1
InChIKey: ZNAURERNLBTDIC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guniea pig brain membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 365.52, ALogP 4.79, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): COc1ncc2cc(C)cc(-c3nc4c(Cl)cc(Cl)cc4s3)c2n1
InChIKey: SHBDISXSGJONBC-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 376.27, ALogP 5.53, HBA 5, HBD 0, PSA 47.9, QED 0.46
Compound (SMILES): CCCCCOc1ccc(C(=O)NNC(=S)NC(C)=O)cc1
InChIKey: SFEXUCIJGHRFLV-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase ATP hydrolysis activity using pBR322 DNA as substrate incubated for 30 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 323.42, ALogP 1.91, HBA 4, HBD 3, PSA 79.46, QED 0.42
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(S(=O)(=O)c2ccc(N(CCC)CCC)c([N+](=O)[O-])c2)c2ccc(Cl)cc12
InChIKey: MHJBNIIHJOYTSA-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 = 3392 nM (pChEMBL 5.46999979019165)
Descriptors: MW 562.04, ALogP 4.83, HBA 9, HBD 1, PSA 131.98, QED 0.16
Compound (SMILES): Cc1ccc(-c2ccn3nc(N)nc3c2)c(F)c1C(=O)NC(CF)CC(O)c1ccc(Cl)cc1
InChIKey: ASFRLTODYTWPAU-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 in human HT29-L23 cells assessed as decrease in MLKL phosphorylation preincubated for 30 mins followed by TNF-alpha/SMAC mimetic/Z-VAD addition measured after 6 hrs fluorescence based analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 485.92, ALogP 4.27, HBA 6, HBD 3, PSA 105.54, QED 0.36
Compound (SMILES): C[C@H](C(=O)OC1CCCCC1)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C(C)(C)C(=O)C(C#N)=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: POFKYKKQUQYLRR-ZTNYGJCJSA-N
Target: Interferon regulatory factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15306
Assay: Inhibition of IRF4 (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 491.67, ALogP 6.13, HBA 5, HBD 0, PSA 84.23, QED 0.44
Compound (SMILES): CCCCCCOc1cccc(C(SCC(=O)N(C)O)P(=O)(O)O)c1
InChIKey: YZIQGTUECDVLCI-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of recombinant Mycobacterium tuberculosis DXR extracted from Escherichia coli M15 using DXP as substrate by NADPH consumption based photometric assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 391.43, ALogP 3.4, HBA 5, HBD 3, PSA 107.3, QED 0.23
Compound (SMILES): CCCCCCCCCc1cc(O)cc(OCc2ccccn2)n1
InChIKey: ZFMCSWNEDDGXOX-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 328.46, ALogP 5.05, HBA 4, HBD 1, PSA 55.24, QED 0.59
Compound (SMILES): CC#CCn1cc(N(CC2CC2(F)F)c2nc(C(N)=O)c(-c3cc(C(=O)N(C)C)c[nH]3)s2)cn1
InChIKey: DCZCSPPWSQDLEA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) by TR-FRET assay
Measurement: IC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 487.54, ALogP 2.95, HBA 7, HBD 2, PSA 113.14, QED 0.47
Compound (SMILES): CCOC(=O)c1c(CSc2ccc(C)cc2C)n(C)c2cc(Br)c(O)c(CN(C)C)c12
InChIKey: WHAZSTANNFLDMO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG extracted from membrane (unknown origin) incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 505.48, ALogP 5.79, HBA 6, HBD 1, PSA 54.7, QED 0.33
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(S(C)(=O)=O)c2ccc(Cl)cc12
InChIKey: CVZHBKDMPWWNFS-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 = 9130 nM (pChEMBL 5.039999961853027)
Descriptors: MW 355.8, ALogP 1.86, HBA 6, HBD 1, PSA 85.6, QED 0.67
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](OC(=O)NC4CCN(Cc5ccccc5F)CC4)C=C[C@@]31CCN(C)C2
InChIKey: SNXZMMVSUAKHAR-UUOHFWCXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE measured after 10 mins by Ellman's method
Measurement: IC50 = 405.8 nM (pChEMBL 6.389999866485596)
Descriptors: MW 521.63, ALogP 4.39, HBA 6, HBD 1, PSA 63.27, QED 0.59
Compound (SMILES): CCN(CC)CNC(=O)c1cc(NC(=O)N2CC[C@H](N(CC)CC)C2)ccc1Cl
InChIKey: DWOLKWRTOKQPQY-KRWDZBQOSA-N
Target: Histone-lysine N-methyltransferase SETDB1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15047
Assay: Displacement of FITC-labelled H3K9me2-K14Ac from SETDB1 (unknown origin) assessed as dissociation constant incubated for 30 mins by fluorescence polarization assay
Measurement: Kd = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 423.99, ALogP 3.32, HBA 4, HBD 2, PSA 67.92, QED 0.6
Compound (SMILES): CC(C)[C@@H]1CCCN[C@H]1C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1ccc2c(n1)NC(=O)CO2
InChIKey: VLJIZRUPFJDCLU-SFYKDHMMSA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: P03421
Assay: Inhibition of human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells using RNA template (5-Bi-UUUGUUCGCGU) incubated for 120 mins in presence of ATP/GTP by SPA primer extension enzymatic assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 479.58, ALogP 2.49, HBA 6, HBD 4, PSA 121.45, QED 0.46
Compound (SMILES): COc1cc(-c2ccccc2NCCCn2ccnc2)cc(OC)c1OC
InChIKey: WKVQHHJMXGZOSD-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 367.45, ALogP 4.08, HBA 6, HBD 1, PSA 57.54, QED 0.58
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)cc(-c2cnn(CC(F)(F)F)c2)c1
InChIKey: OHHZEBGZSFILRP-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 papain-like protease extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant by SPR analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 554.62, ALogP 5.25, HBA 7, HBD 1, PSA 77.21, QED 0.29
Compound (SMILES): Cc1cnc(-c2nc3c(F)c(-c4cccc5ccc(F)cc45)c(CCC#N)cc3c3c2cc([C@@H](C)N2CCOCC2=O)n3[C@H]2[C@H]3CN[C@@H]2C3)cn1
InChIKey: YGNRKXGJLQCVFP-VBCZZEACSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of bodipy-loaded KRAS G12D mutant (unknown origin) assessed as GDP-GTP exchange preincubated for 4 hrs followed by GppNHp and SOS1 addition and measured after 2 hrs by fluorescence based plate reader analysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 683.76, ALogP 6.96, HBA 8, HBD 1, PSA 108.96, QED 0.19
Compound (SMILES): Clc1cnc(-n2cnc3ccccc32)nc1O[C@@H]1CCNC1
InChIKey: RTLRGXRMFWELCG-SNVBAGLBSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of full length GST-tagged human recombinant MNK1 expressed in insect cells using GRSRSRSRSR as substrate incubated for 30 min in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 315.76, ALogP 2.21, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): O=C(Nc1cnn(-c2cccc(C(=O)NC3CC3)c2)c1)Nc1cccc2ccccc12
InChIKey: FKGGZDOYPSVHMK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 6076 nM (pChEMBL 5.21999979019165)
Descriptors: MW 411.47, ALogP 4.56, HBA 4, HBD 3, PSA 88.05, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(-c2c(-c3ccc(F)cc3)ncn2CC2CCCC2)o1
InChIKey: APEULQHJDJBHNG-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQI as substrate incubated for 40 mins in presence of Mg/ATP mix by scintillation counting analysis
Measurement: IC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 447.49, ALogP 6.53, HBA 4, HBD 1, PSA 60.06, QED 0.37
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@H]5C[C@@](C)(CNC(=O)NCc6ccc(S(C)(=O)=O)cc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: LPPMSQKIHSWCPX-NLQVJNJRSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse cortex sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by UPLC-MS/MS analysis
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 666.97, ALogP 7.23, HBA 5, HBD 3, PSA 112.57, QED 0.31
Compound (SMILES): O=C1C(Nc2ccc(N3CCSCC3)cc2)=C(c2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: UJBUWRDXINDGOR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST-tagged LXRalpha LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 455.58, ALogP 4.63, HBA 5, HBD 1, PSA 52.65, QED 0.55
Compound (SMILES): Cn1ccc2nc(C(=O)Nc3ccc(F)cn3)cc(O[C@@H]3CCOC3)c21
InChIKey: MMYBYXHDSLNMFX-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.36, ALogP 2.53, HBA 6, HBD 1, PSA 78.27, QED 0.78
Compound (SMILES): CC(C(=O)[S-])c1ccc(-c2ccccc2)c(F)c1.[Na+]
InChIKey: ZDMLFZWVZFDYRA-UHFFFAOYSA-M
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha production using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 221.5 nM (pChEMBL 6.659999847412109)
Descriptors: MW 260.33, ALogP 4.05, HBA 1, HBD 1, PSA 17.07, QED 0.82
Compound (SMILES): CCCCNC(=O)NNC(=O)c1ccc(Nc2nccc(-c3ccncc3)n2)cc1
InChIKey: NXXQAQVTANXJAR-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at RXRalpha (unknown origin) by Alpha Screen assay
Measurement: EC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 405.46, ALogP 3.03, HBA 6, HBD 4, PSA 120.93, QED 0.35
Compound (SMILES): NC(=O)c1c[nH]c2ccc(NC(=O)/C=C/c3cccc(F)c3)cc12
InChIKey: BLDNMYACDJHJKX-QPJJXVBHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.33, ALogP 3.06, HBA 2, HBD 3, PSA 87.98, QED 0.64
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1NCCC[C@H]1C(C)C)c1ccc(Cl)cc1
InChIKey: SYVKKOYDFPRSCT-OJJQZRKESA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: P03421
Assay: Inhibition of human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells using RNA template (5-Bi-UUUGUUCGCGU) incubated for 120 mins in presence of ATP/GTP by SPA primer extension enzymatic assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 514.07, ALogP 3.81, HBA 5, HBD 3, PSA 96.53, QED 0.42
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)C)CC3)nc(N3CCCN(Cc4ccccc4)CC3)nc2cc1OCCCN1CCCCCCC1
InChIKey: OXXQAEWALOFPEV-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 671.97, ALogP 6.69, HBA 9, HBD 0, PSA 60.44, QED 0.2
Compound (SMILES): Fc1ccc(Nc2ncnc3cc(-c4ccc(N5CCOCC5)nc4)ccc23)cc1
InChIKey: IPXQCMACGVYLFO-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK2 (1 to 305 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 401.45, ALogP 4.41, HBA 6, HBD 1, PSA 63.17, QED 0.55
Compound (SMILES): C[C@@H]1CN(c2cccc(-c3ccc4cnc(CNC(=O)c5cc(Cl)c6c(c5)N(S(C)(=O)=O)CC6)cc4n3)n2)C[C@H](C)O1
InChIKey: LXOWCFSMAAMFLE-KDURUIRLSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of N-terminal hexa-histidine-tagged truncated human SMARCA2 (470 to 1590 residues) extracted from Sf9 insect cells using poly(dA-dT) linear dsDNA as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 180 mins by ADP-Glo assay
Measurement: IC50 = 2.27 nM (pChEMBL 8.640000343322754)
Descriptors: MW 607.14, ALogP 4.21, HBA 8, HBD 1, PSA 117.62, QED 0.35
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]1CC(=O)NCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: DEXFERADLCKKLA-IWPGBRFISA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) overexpressed in human CCRF-CEM cells assessed as inhibition of ant-CXCR4 PE-antibody binding to receptor preincubated with compound for 45 mins followed by anti-CXCR4 PE-antibody addition and measured after 30 mins by flow cytometry based competitive binding assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 975.08, ALogP -3.7, HBA 12, HBD 16, PSA 422.58, QED 0.03
Compound (SMILES): O=C1Nc2c(cccc2-c2ccccc2)/C1=C/c1ccnc2ccccc12
InChIKey: KSIYTSAMSKKBOQ-QNGOZBTKSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 348.41, ALogP 5.39, HBA 2, HBD 1, PSA 41.99, QED 0.49
Compound (SMILES): COC(=O)Cn1cnc2c(OCc3cccc(Cl)c3Cl)nc(N)nc21
InChIKey: BECJVQXBGNZWDT-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of full length pin1 (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 828.6 nM (pChEMBL 6.079999923706055)
Descriptors: MW 382.21, ALogP 2.47, HBA 8, HBD 1, PSA 105.15, QED 0.68
Compound (SMILES): O=C(c1ccc(N2CC[C@H](O)C2)nc1)N1CCC2(CCOCC2)C1
InChIKey: RQYPAIFLFNCEFR-HNNXBMFYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 331.42, ALogP 1.3, HBA 5, HBD 1, PSA 65.9, QED 0.88
Compound (SMILES): Fc1ccc(Cl)cc1-c1cc(-c2ccncc2)cnn1
InChIKey: WFPMEHUHKAFINO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK5 (80 to end residues) expressed in baculovirus infected Sf9 insect cells using ALK5 peptide as substrate incubated for 2 hrs in presence of ATP by ADP-Glo assay
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 285.71, ALogP 4, HBA 3, HBD 0, PSA 38.67, QED 0.71
Compound (SMILES): COc1cccc2c(N[C@H]3CC[C@H](CNS(N)(=O)=O)CC3)ncnc12
InChIKey: MTDBDZTXJFKMDE-HAQNSBGRSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 transfected in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs by luminescence based AMP-glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 365.46, ALogP 1.4, HBA 6, HBD 3, PSA 119.23, QED 0.71
Compound (SMILES): COc1ccccc1-c1cc(Nc2cc(CN3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccn2)ncn1
InChIKey: ZGAZBTCKUSCZKL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by kinase-Glo plus luminescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 656.72, ALogP 5.22, HBA 9, HBD 2, PSA 129.23, QED 0.22
Compound (SMILES): CC(C)Oc1c(NC(=O)c2ccc(NC(=O)[C@H](Cc3cscn3)NC(=O)c3ccc(NC(=O)c4ccc(C#N)cc4)cc3)cc2)ccc(C(=O)Nc2ccc(C(=O)O)cc2)c1O
InChIKey: VOKAPTAFWOYVRL-QNGWXLTQSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in gyrase supercoiling preincubated for 15 mins followed by relaxed pBR322 plasmid addition and measured after 30 mins by ethidium bromide staining based analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 851.9, ALogP 6.94, HBA 11, HBD 7, PSA 248.94, QED 0.06
Compound (SMILES): COc1nc([C@H]2C[C@@H]2c2cccc(-c3ccccc3)c2C)ccc1CN[C@@H](C)C(=O)O
InChIKey: HKUXRSRBHMQSOX-IMRHEYAYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 13080 nM (pChEMBL 4.880000114440918)
Descriptors: MW 416.52, ALogP 4.9, HBA 4, HBD 2, PSA 71.45, QED 0.55
Compound (SMILES): Nc1nc(NC2CCNCC2)cnc1Sc1cccc(Cl)c1Cl
InChIKey: PUWSRPJVTAUDIH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of His-tagged full-length recombinant SHP2 (unknown origin) using bisphosphorylated IRS-1 peptide/DiFMUP as substrate preincubated with compound and bisphosphorylated IRS-1 peptide for 40 mins followed by DiFMUP addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 370.31, ALogP 3.68, HBA 6, HBD 3, PSA 75.86, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(-c2c(-c3ccc(F)cc3)ncn2C2CC2)o1
InChIKey: GOYOZLWEHBWSHT-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQI as substrate incubated for 40 mins in presence of Mg/ATP mix by scintillation counting analysis
Measurement: IC50 = 63.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 405.4, ALogP 5.68, HBA 4, HBD 1, PSA 60.06, QED 0.47
Compound (SMILES): COc1cccc(-c2nnc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)o2)c1
InChIKey: DHMPMLUUMJASQO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of recombinant ovine COX-2 using arachidonic acid as substrate in presence of hemin by TMPD reagent-based colorimetry
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 474.99, ALogP 5.31, HBA 6, HBD 0, PSA 54.63, QED 0.36
Compound (SMILES): COc1cnc2[nH]cc(CCN(C)C3CC3)c2c1
InChIKey: CCRNFXBQGJDQEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A (unknown origin) expressed in HEK293 cells incubated for 50 mins by FLIPR Ca2+ flux assay
Measurement: EC50 = 9.49 nM (pChEMBL 8.020000457763672)
Descriptors: MW 245.33, ALogP 2.21, HBA 3, HBD 1, PSA 41.15, QED 0.88
Compound (SMILES): CC(n1cc(-c2cncc(N3CCCC3)c2)nn1)n1ccc(N2CCC[C@@H](NCC3CC3)C2)cc1=O
InChIKey: JBGBUFUBLTWPJP-GWQXNCQPSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 488.64, ALogP 3.14, HBA 9, HBD 1, PSA 84.11, QED 0.52
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)N(C(=O)c1cc3cnccc3[nH]1)CC21CCN(C)CC1
InChIKey: YCVQCWYGVWZIIZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by automated whole cell patch clamp electrophysiology
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 482.58, ALogP 4.77, HBA 5, HBD 1, PSA 70.69, QED 0.44
Compound (SMILES): CCc1ccc(C(=O)/C=C/c2cc(C(=O)O)ccc2O)cc1
InChIKey: JYAQWWIYSRVBQL-VQHVLOKHSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 296.32, ALogP 3.55, HBA 3, HBD 2, PSA 74.6, QED 0.65
Compound (SMILES): CCCCCC(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)NCCNC(=O)OC(C)(C)C)c2)s1
InChIKey: RYKRXUZWUVDWLV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KIII-beta (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 540.71, ALogP 4.45, HBA 8, HBD 3, PSA 135.72, QED 0.34
Compound (SMILES): O=c1[nH]c(-c2ccc3nc(Cc4ccc(-c5ccc(F)c(OCc6ccc(Cl)c7ccoc67)n5)cc4F)n(C[C@@H]4CCO4)c3c2)no1
InChIKey: FBFMCKWCRNSHCW-QFIPXVFZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells coexpressing CRE LUC incubated for 5 hrs by luciferase based microplate reader analysis
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 656.04, ALogP 7.08, HBA 9, HBD 1, PSA 121.2, QED 0.18
Compound (SMILES): CCC1CCc2cc(CC(C)(F)F)ccc2N1S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1
InChIKey: QHEVRLTZSUTYCK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6-His-tagged/APC-labeled human RORgammat LBD extracted from Escherichia coli assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 3 hrs by TR-FRET analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 523.64, ALogP 5.1, HBA 5, HBD 1, PSA 76.07, QED 0.49
Compound (SMILES): O=C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccc(F)c1)NC(=O)/C=C/c1ccccc1
InChIKey: AGUSEBJNSLSFAD-CNPKUOIJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.51, ALogP 3.49, HBA 3, HBD 2, PSA 75.27, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)[C@@H]2CCCCN2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: OWPGQUQWZINWGN-KOSHJBKYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 415.54, ALogP 4.72, HBA 3, HBD 3, PSA 70.23, QED 0.56
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2cccc(-c3ccccc3)c2)CC1
InChIKey: CYRGUPLYZBDIMV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 1 hrs by radioligand competitive binding based scintillation counter analysis
Measurement: Ki = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 425.58, ALogP 4.85, HBA 3, HBD 0, PSA 26.79, QED 0.57
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)C)CC3)nc(N3CCCCCCC3)nc2cc1OCCCN1CCCCC1
InChIKey: SNUOWPHXQNSFFB-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 566.84, ALogP 5.97, HBA 8, HBD 0, PSA 57.2, QED 0.33
Compound (SMILES): COc1cc(-c2cc3c(N4CC5CCC(C4)N5[C@H]4C[C@H](C#N)C4)ccnc3[nH]2)ccn1
InChIKey: IKASZYFXUDAWPR-PINDAPFSSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2 kinase domain (unknown origin) using LPLDKDYYVVR peptide as substrate assessed as substrate phosphorylation incubated for 100 mins in presence of ATP by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 2.13 nM (pChEMBL 8.670000076293945)
Descriptors: MW 414.51, ALogP 3.59, HBA 6, HBD 1, PSA 81.07, QED 0.7
Compound (SMILES): O=C(Cc1nnn[nH]1)Nc1cccc2ccccc12
InChIKey: IMMPVEVTYIWCQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 253.27, ALogP 1.53, HBA 4, HBD 2, PSA 83.56, QED 0.74
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)[n+](Cc1cc3cc(Cl)ccc3o1)cn2Cc1cccc(CCP(=O)(O)O)c1
InChIKey: LOKWXOGCATZPBT-UHFFFAOYSA-O
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Competitive inhibition of human 10 his-tagged eIF4E extracted from Escherichia coli BL21 (DE3) cells incubated for 40 mins by fluorescence polarization assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 514.89, ALogP 2.81, HBA 6, HBD 4, PSA 151.25, QED 0.19
Compound (SMILES): CC[C@H](NC(=O)c1c(C)c(-c2cccc(F)c2)nc2ccc(Cl)cc12)c1ccccc1
InChIKey: PHKQLWYHSNNGQW-QFIPXVFZSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774.A1 cells assessed as reduction IL-1beta release by ELISA
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 432.93, ALogP 6.88, HBA 2, HBD 1, PSA 41.99, QED 0.37
Compound (SMILES): CCOC(=O)c1c(CSc2c(C)cc(C)cc2C)n(Cc2ccc(C)cc2)c2cc(Br)c(O)cc12
InChIKey: LVRITHDYHMMBNM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG extracted from membrane (unknown origin) incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 552.53, ALogP 7.86, HBA 5, HBD 1, PSA 51.46, QED 0.19
Compound (SMILES): OCCNC1CCCC1c1ccc(Cl)c(Cl)c1
InChIKey: LTLQKOXGSLYJMN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin) expressed in Jump In T-REx HEK293 cells assessed as decrease in norepinephrine-induced cellular response preincubated for 1 hr followed by norepinephrine stimulation measured for 30 mins by TRACT assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 274.19, ALogP 3.21, HBA 2, HBD 2, PSA 32.26, QED 0.88
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N(C)CCN(C)C)cc(F)c3OC)nc2N1C1CCCC1
InChIKey: ADQBUUNKOJUXAE-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 499.64, ALogP 3.87, HBA 8, HBD 1, PSA 77.07, QED 0.56
Compound (SMILES): O=C(NOCc1ccc(Cl)c(Cl)c1)c1c(-c2ccc3ccccc3c2)nc2occn12
InChIKey: KEWJVQHENFEVFO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR expressed in human HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by Luciferase reporter gene assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 452.3, ALogP 5.92, HBA 5, HBD 1, PSA 68.77, QED 0.34
Compound (SMILES): CCOC(=O)[C@]1(CS)C[C@H](C(=O)O)C(C)(C)S1
InChIKey: ODSWTZCQYMUQAE-RDDDGLTNSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 278.39, ALogP 1.83, HBA 5, HBD 2, PSA 63.6, QED 0.61
Compound (SMILES): CNC1=NC(=O)C2(Cc3ccccc3C2)c2nc(C(F)(F)F)ccc21
InChIKey: VXGGEFYIBXJHRV-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine pre-incubated for 30 mins followed by substrate addition measured after 2.5 hrs by colorimetric assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 345.32, ALogP 2.64, HBA 3, HBD 1, PSA 54.35, QED 0.8
Compound (SMILES): COCCOc1ccc2nc(N3CC(c4cnc(Nc5cnn(C)c5)c(C(N)=O)n4)C3)oc2c1
InChIKey: KIXXEKNVVKAIMX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MER (528 to 999 residues) extracted from baculovirus expression system preincubated for 30 mins followed by substrate/ATP addition measured after 60 mins by HTRF analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 464.49, ALogP 1.82, HBA 11, HBD 2, PSA 146.45, QED 0.35
Compound (SMILES): CCC(C)CNC(=O)N1CCC(=O)N2[C@@H]([C@@H](C)CC)C(=O)N(Cc3cccc4ccccc34)C[C@H]12
InChIKey: DSUXNYPFVGTLTM-LENJBZCGSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Agonist activity at Staphylococcus aureus ClpP extracted from Escherichia coli BL21 (DE3) cells using alpha-casein as substrate assessed as substrate hydrolysis preincubated for 15 mins followed by substrate addition and measured after 2 hrs by SDS-PAGE analysis
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 478.64, ALogP 4.21, HBA 3, HBD 1, PSA 72.96, QED 0.65
Compound (SMILES): Nc1ccccc1C(=O)N1CCC(N2CCC(Cc3ccc(S(=O)(=O)c4cccc(Cl)c4)cc3)CC2)CC1.O=C(O)C(F)(F)F
InChIKey: UMKAJWYFDMGBQY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-Scopolamine from human M1 receptor expressed in CHO cells assessed as inhibition constant measured for 120 mins by microplate beta scintillation counter
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 552.14, ALogP 5.31, HBA 5, HBD 1, PSA 83.71, QED 0.42