lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1-c1csc(NC(=S)Nc2ccc(C(=O)O)c(O)c2)n1
InChIKey: LFYBTKRQTBMSAC-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 using fluorogenic substrate preincubated for 1 hr in presence of NAD followed by substrate addition and measured after 15 to 30 mins by trypsin-coupled fluorescence plate reader analysis
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 385.47, ALogP 4.33, HBA 5, HBD 4, PSA 94.48, QED 0.5
Compound (SMILES): COc1cc2c(NCC(N)=O)ccnc2cc1OCCCN1CCCC1
InChIKey: MWSFFEZXVVGRNQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 1086.2 nM (pChEMBL 5.960000038146973)
Descriptors: MW 358.44, ALogP 2.01, HBA 6, HBD 2, PSA 89.71, QED 0.67
Compound (SMILES): Nc1ncc(-c2cnn(C3COC3)c2)c2c1C(=O)N(C1CCCCC1)CC2
InChIKey: OBLCGNSTBZOGIQ-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 367.45, ALogP 2.43, HBA 6, HBD 1, PSA 86.27, QED 0.9
Compound (SMILES): CC(C)(C)OC(=O)NC(CSCc1ccc(Cc2ccccc2)cc1)C(=O)O
InChIKey: WPXYXULJPWEGDM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at yeast Gal4-fused human PPARalpha LBD transfected in human HepG2 cells assessed as transactivation by measuring beta-galactosidase activity incubated for 20 hrs by luminometry
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 401.53, ALogP 4.49, HBA 4, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC2N
InChIKey: YKPNHAFJRMFKIY-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant cRAF measured after 1 hr by TR-FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 497.52, ALogP 5.66, HBA 5, HBD 2, PSA 86.47, QED 0.49
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)cc1F)c1cc(O)c(O)c(O)c1F
InChIKey: JFFJVUAHAIGMSJ-UTKZUKDTSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using HT-497 as substrate preincubated with compound followed by substrate addition and measured after 30 mins in the presence of ATP by ELISA analysis
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 478.36, ALogP 2.81, HBA 10, HBD 7, PSA 177.14, QED 0.22
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1ccc2[nH]ncc2c1
InChIKey: JLYFTCFUSIWJTL-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 PLpro BetaCoV/Wuhan/WIV04/2019 strain (1564 to 1876 residues) expressed in Escherichia coli BL21(DE3) using FRET substrate measured after 3 hrs by enzymatic assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 315.42, ALogP 4.91, HBA 2, HBD 1, PSA 31.92, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: QCHDZAXUXHRQPA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human full-length His-tagged ABL1 cytoplasmic domain expressed in baculovirus expression system using Tyr 02 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 561.61, ALogP 5.61, HBA 7, HBD 2, PSA 86.28, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)OCO5)n3)nc2)CC1
InChIKey: MUXCEOPKLKSQPM-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin-D1 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.53, ALogP 4.21, HBA 9, HBD 1, PSA 101.94, QED 0.57
Compound (SMILES): Cc1ccnc(SC(=O)c2cc3ccccc3[nH]2)n1
InChIKey: DNGGWSKNVQDVLA-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: IC50 = 87.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 269.33, ALogP 3.2, HBA 4, HBD 1, PSA 58.64, QED 0.57
Compound (SMILES): COc1cccc(C(=O)Nc2cccc([C@@]3(C)O[C@H]4CO[C@@H]5N4[C@H]3O[C@]5(C)c3cccc(NC(=O)c4cccc(OC)c4)c3)c2)c1
InChIKey: KCRJEMJYJAJRBB-SIJDRCJTSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO-K1 cells assessed as inhibition of orexin-A-induced increase in calcium mobilization preincubated for 15 mins followed orexin-A stimulation by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 2.86 nM (pChEMBL 8.539999961853027)
Descriptors: MW 621.69, ALogP 5.71, HBA 8, HBD 2, PSA 107.59, QED 0.26
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(-c2cn(C(C)=O)c3ccccc23)n1
InChIKey: VOSZYUQTMJDLIF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR 19 del/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 574.13, ALogP 5.38, HBA 9, HBD 1, PSA 78.76, QED 0.33
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cccc12
InChIKey: NUYYIXUIGNZRAZ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA differentiated LPS-primed human THP-1 cells assessed as reduction in nigericin-induced IL-1beta level pretreated for 2 hrs followed by nigericin addition and measured after 30 mins by ELISA
Measurement: IC50 = 9180 nM (pChEMBL 5.039999961853027)
Descriptors: MW 449.58, ALogP 4.39, HBA 4, HBD 2, PSA 78.51, QED 0.62
Compound (SMILES): O=C(NC(=S)Nc1ccc(Br)cc1)C12CC3CC(CC(C3)C1)C2
InChIKey: XACRCBUKWINJRV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human 1321N1 cells assessed as reduction in intracellular Ca2+ influx incubated for 30 mins by Fura-2 AM based fluorescence assay
Measurement: IC50 = 8801 nM (pChEMBL 5.050000190734863)
Descriptors: MW 393.35, ALogP 4.48, HBA 2, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@H](C)CO)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: RBSFIASCXZWSQM-KGLIPLIRSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells assessed as reduction in Akt phosphorylation level at Ser473 residue preincubated for 60 mins followed by rhMCP-1 stimulation and measured after 2 mins by AlphaLisa assay
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 448.53, ALogP 2.15, HBA 7, HBD 3, PSA 125.85, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H](n2cc(-c3ccc4nc(N)sc4n3)nn2)C[C@H]1C(=O)Nc1ccc(F)c(F)c1
InChIKey: NQRWHNMIXKRPES-DJJJIMSYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 17.45 nM (pChEMBL 7.760000228881836)
Descriptors: MW 542.57, ALogP 4, HBA 10, HBD 2, PSA 141.15, QED 0.39
Compound (SMILES): Cc1ccccc1NCc1coc(/C=C/c2ccc(C(F)(F)F)cc2)n1
InChIKey: YEPXWQYPHRMSJL-DHZHZOJOSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 incubated for 25 mins by ADP-Glo reagent based microplate reader analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 358.36, ALogP 5.78, HBA 3, HBD 1, PSA 38.06, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCCNC(=O)c1ccc(Oc2ccc(C(N)=O)cc2)cc1)C(=O)N(C)[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: YOLXRZGSQUXDCT-BPAOWUMVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as a substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluroscence based assay
Measurement: IC50 = 0.051 nM (pChEMBL 10.289999961853027)
Descriptors: MW 1052.15
Compound (SMILES): c1ccc(COc2ccc(-c3cc4c(N5CCC6(CC5)COC6)ncnc4[nH]3)cc2)cc1
InChIKey: PDFQYFZAUNAKDE-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Displacement of [3H]-SAM from PRMT5 (unknown origin) using peptide substrate preincubated for 15 mins followed by substrate addition for 60 mins by radioactive biochemical assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 426.52, ALogP 4.82, HBA 5, HBD 1, PSA 63.27, QED 0.5
Compound (SMILES): Cl.O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCS(=O)(=O)N1CCNCC1
InChIKey: RJFPIZVFKSJHPB-NHLUDNGBSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3/D835Y mutant expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 3.78 nM (pChEMBL 8.420000076293945)
Descriptors: MW 439.5, ALogP 1.39, HBA 7, HBD 3, PSA 112.13, QED 0.49
Compound (SMILES): CCNC(=O)Cc1ccc(Nc2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)nc1
InChIKey: VDBXBFGDCXCBAX-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Tyk2 & JAK2 Caliper Assay: The caliper machine employs an off chip mobility shift assay to detect phosphorylated peptide substrates from kinase assays, using microfluidics technology. The assays are carried out at ATP concentration equivalent to the ATP Km, and at 1 mM ATP. Compounds are serially diluted in DMSO then further diluted in assay buffer (25 mM HEPES, pH 7.5, 0.01% Brij-35, 0.01% Triton, 0.5 mM EGTA). 5 ul of diluted compound was added into wells first, then 10 ul of enzyme mix was added into wells, followed by 10 uL of substrate mix (peptide and ATP in 10 mM MgCl2) to start reaction. Reaction was incubated at 28° C. for 25 min and then added 25 ul stop buffer (100 mM HEPES, 0.015% Brij-35, 50 mM EDTA), followed by reading with Caliper. JAK2 at 1 nM final concentration and TYK2 at 9.75 nM are from Carna, and substrates used are ATP at 20 and 16 uM, respectively. JAK2 assay uses peptide 22 and TYK2 uses peptide 30 (Caliper), each at 3 uM.
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 423.42, ALogP 3.09, HBA 5, HBD 3, PSA 96.01, QED 0.57
Compound (SMILES): Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(C#N)cc(-c4cccc(F)c4)c3)c2=O)n[nH]c1=O
InChIKey: FZQRHKPJSOQSOH-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
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 485.4, ALogP 3.81, HBA 7, HBD 1, PSA 105.7, QED 0.43
Compound (SMILES): CN1CCC(c2ccc(-c3cnc4ncn(C(C(=O)Nc5nccs5)c5ccccc5)c(=O)c4c3)cc2)CC1
InChIKey: LQLYDTRFIOUUDD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of his-GST tagged human EGFR L858R/T790M double mutant expressed in insect cells incubated for 30 mins in presence of ATP by HTRF kinase assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 536.66, ALogP 4.95, HBA 8, HBD 1, PSA 93.01, QED 0.33
Compound (SMILES): CCc1oc2ccccc2c1C(=O)c1ccc(OCc2cccc(C(=O)O)c2)cc1
InChIKey: GBOFFMIAQODQII-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) expressed in human HepG2 cells co-transfected with human RXR incubated for 24 hrs by cell-based luciferase transactivation assay
Measurement: EC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 400.43, ALogP 5.5, HBA 4, HBD 1, PSA 76.74, QED 0.41
Compound (SMILES): N#Cc1ccc(-c2cc(-c3ccccc3)nc(C(=O)NN)n2)cn1
InChIKey: NVZXUFNGWSJTGC-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 8190 nM (pChEMBL 5.090000152587891)
Descriptors: MW 316.32, ALogP 1.68, HBA 6, HBD 2, PSA 117.58, QED 0.43
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1ccc2c([S+]([O-])c3cccc(OC)c3)c[nH]c2n1
InChIKey: HNWOWYIKEKFVRM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST tagged FGFR4 (unknown origin) expressed in baculovirus infected sf21 insect cells incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 432.51, ALogP 4.61, HBA 5, HBD 3, PSA 102.1, QED 0.29
Compound (SMILES): O=C(NCCCCCCCCCCCCS)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: GLNAJCROLGVTFB-FYOUTLFMSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 993.33, ALogP 8.03, HBA 7, HBD 5, PSA 157.02, QED 0.04
Compound (SMILES): O=c1[nH]c2ccccc2n2c(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])ccc12
InChIKey: VPOAUPYVFYLBKV-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin)
Measurement: IC50 = 22990 nM (pChEMBL 4.639999866485596)
Descriptors: MW 350.29, ALogP 3.26, HBA 6, HBD 1, PSA 123.55, QED 0.45
Compound (SMILES): CCCCn1c(-c2cccc(Oc3ccc(Cl)cc3)c2)nc2cc(N3CCN(CCCCc4c[nH]c5ccc(C#N)cc45)CC3)ccc21
InChIKey: ZUCQKBRSLQVOIM-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of biotinylated human RAGE/amyloid beta interaction incubated for 120 mins by ELISA assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 657.26, ALogP 9.45, HBA 6, HBD 1, PSA 73.11, QED 0.13
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1cc2ccccc2[nH]1
InChIKey: WUBKCPHJCHQJTP-BQFCYCMXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal recombinant SARS CoV 2 3CL protease expressed in Escherichia coli BL21-DE3 cells using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate by FRET assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 410.47, ALogP 1.28, HBA 4, HBD 4, PSA 120.16, QED 0.47
Compound (SMILES): O=C(COc1ccc(Cl)cc1[N+](=O)[O-])NCC1CCN(Cc2ccccc2)CC1
InChIKey: JIGJRZZQZSNHLN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's spectrophotometric method
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 417.89, ALogP 3.66, HBA 5, HBD 1, PSA 84.71, QED 0.52
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nccc3c2[nH]c2ccccc23)c1
InChIKey: RYFLUMKFAHWAFW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 1 hr by absorbance based microplate reader analysis
Measurement: IC50 = 8280 nM (pChEMBL 5.079999923706055)
Descriptors: MW 289.29, ALogP 4.29, HBA 3, HBD 1, PSA 71.82, QED 0.44
Compound (SMILES): COc1ccc(CN(C)CCCNC(=O)c2ccc3ccccc3c2)cc1OC
InChIKey: NIOGNMQAKCQXTH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 1445 nM (pChEMBL 5.840000152587891)
Descriptors: MW 392.5, ALogP 4.11, HBA 4, HBD 1, PSA 50.8, QED 0.56
Compound (SMILES): CC(=O)c1ccc(N(Cc2ccccc2)c2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: AIKDGINMOYKRNL-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Displacement of [3H]-aldosterone from rat mineralocorticoid receptor incubated overnight by liquid scintillation counting analysis
Measurement: Ki = 5670 nM (pChEMBL 5.25)
Descriptors: MW 394.5, ALogP 4.6, HBA 4, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): Cc1cc(CO)cc(C)c1-c1ncn(C)c1-c1ccc(C#N)c2ccccc12
InChIKey: OLTYIKCTQRSJMU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to N-terminal His6/Sumo-tagged NSD2 PWWP1 domain (211 to 350 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using ATKAARKSAPATGGV-Lys (me)2-KPHRYRPG polypeptide as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 13810 nM (pChEMBL 4.860000133514404)
Descriptors: MW 367.45, ALogP 4.89, HBA 4, HBD 1, PSA 61.84, QED 0.56
Compound (SMILES): Cn1cnc(Cn2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(F)c(F)c(F)c3)c2=O)n1
InChIKey: WZWVUDSABWSDFK-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 main protease usingDABCYLKTSAVLQSGFRKME(EDANS)-NH2 fluorogenic peptide substrate by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 531.89, ALogP 2.33, HBA 11, HBD 1, PSA 117.45, QED 0.33
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1)C1CC(=O)N(Cc2ccco2)C1
InChIKey: LTOAWFRZXVPHAJ-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Antagonist activity at human RXFP3 expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation measured after 30 mins in presence of relaxin-3 by TR-FRET assay
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 462.89, ALogP 4.64, HBA 6, HBD 1, PSA 101.47, QED 0.45
Compound (SMILES): CCc1ccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3o2)cc1
InChIKey: WFEBALYYDASKIV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma LBD (unknown origin) assessed as recruitment of corepressor NCOR2 to PPARgamma LBD by LanthaScreen TR-FRET assay
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 421.84, ALogP 5.87, HBA 5, HBD 1, PSA 98.27, QED 0.32
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C2=CCN(Cc3ccc(Cl)cc3)CC2)cc1O
InChIKey: IHFJLOFKORNUNM-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (181 to 426 residue) (unknown origin) measured by fluorescence polarization assay
Measurement: IC50 = 73.93 nM (pChEMBL 7.130000114440918)
Descriptors: MW 401.85, ALogP 2.54, HBA 5, HBD 3, PSA 102.76, QED 0.69
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1C(=O)c1sc(Nc2ccc(N3CCN(C)CC3)cc2)nc1N
InChIKey: BKXCJIBPKAKACH-IYBDPMFKSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Binding affinity to wild type human partial length CDK11A (D391 to K730 residues) expressed in bacterial expression system assessed as dissociation constant by KdELECT assay
Measurement: Kd = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 428.61, ALogP 3.62, HBA 7, HBD 2, PSA 77.73, QED 0.77
Compound (SMILES): CCC(=O)NCCC(=O)N[C@@H](CCC(=O)NC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1cccc2ccccc12
InChIKey: CXCAEPKJKCTNQF-VMPREFPWSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC as substrate and measured after 30 mins
Measurement: IC50 = 2.59 nM (pChEMBL 8.59000015258789)
Descriptors: MW 615.78, ALogP 3.28, HBA 5, HBD 5, PSA 145.5, QED 0.18
Compound (SMILES): CCN1C(=O)COc2c(CN3CCN(C(C)=O)CC3)cc(Nc3ncc(F)c(-c4ccc(F)cc4OC)n3)cc21
InChIKey: YKSDGHNGKNMUGI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 10 mins followed by ATP and CTD3 addition and measured after 30 mins by mobility shift assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 552.58, ALogP 3.58, HBA 8, HBD 1, PSA 100.13, QED 0.48
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2c(OC)cccc2OC)c(-c2cn(C)c(=O)c3cc(-c4cc(C)c(OCCO)c(C)c4)oc23)c1
InChIKey: NNMQMUMEXHIKFW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD1 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 648.73, ALogP 6.02, HBA 10, HBD 2, PSA 138.46, QED 0.17
Compound (SMILES): COc1cc(C(=O)N2CCCC2)ccc1-c1ccnc2[nH]c(C3CCN(C(C)=O)CC3)cc12
InChIKey: VEWWUOIYXXDOPI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of 5 mM ATP by plate reader analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 446.55, ALogP 4.2, HBA 4, HBD 1, PSA 78.53, QED 0.65
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(N[C@@H]2CCN(c3nnc(NC(=O)CCc4cn(-c5ccc(C(F)(F)F)cc5)nn4)s3)C2)s1
InChIKey: KDNCYRSARDWPPZ-LJQANCHMSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human GLS1 using glutamine as substrate incubated for 60 mins by NADH/NADPH-based absorbance analysis
Measurement: IC50 = 17.92 nM (pChEMBL 7.75)
Descriptors: MW 669.72, ALogP 4.43, HBA 13, HBD 3, PSA 155.74, QED 0.18
Compound (SMILES): COc1cc(/C=C2\C(=O)N(c3nc(-c4ccc(Cl)cc4)cs3)N=C2C)cc(OC)c1OC
InChIKey: YZHJLLZOAWUZLP-MFOYZWKCSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human C-terminal His tagged G6PD overexpressed in Escherichia coli BL21
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 469.95, ALogP 5.3, HBA 7, HBD 0, PSA 73.25, QED 0.46
Compound (SMILES): O=C(Nc1nccs1)C(c1ncn2c1C[C@@H](F)C2)n1cc2c(Cl)cc(-c3ccc(N4CCN(C5CC5)CC4)cc3)c(Cl)c2n1
InChIKey: MINSHXJSQFGWCQ-COBFLCELSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 651.6, ALogP 6.07, HBA 9, HBD 1, PSA 84.11, QED 0.23
Compound (SMILES): CCCCc1nc(O)c(C(=O)N2CC[C@H](c3ccccc3)C2)c(O)c1N(CC)c1ccccc1
InChIKey: DCGXWTWURQHYGC-NRFANRHFSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells assessed as compound stimulated inhibition of forskolin stimulated cAMP production incubated for 30 mins and measured by fluorescence based assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 459.59, ALogP 5.62, HBA 5, HBD 2, PSA 76.9, QED 0.46
Compound (SMILES): COCCO[C@H]1CC[C@H](NC(=O)c2cc(-c3cncs3)cc3[nH]ccc23)CC1
InChIKey: JKVDPAQLSFMJRS-WKILWMFISA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human his tagged CD38 using N6-etheno-NAD as substrate by fluorescence microplate reader assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 399.52, ALogP 4, HBA 5, HBD 2, PSA 76.24, QED 0.59
Compound (SMILES): COc1ccccc1C1(C(=O)Nc2ccn(-c3cncc(F)c3)n2)CC1
InChIKey: UTLKQCREIJUVMD-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 (unknown origin) using C22-acyl-CoA as substrate by radiometric enzyme assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 352.37, ALogP 3.09, HBA 5, HBD 1, PSA 69.04, QED 0.77
Compound (SMILES): Cc1ccc(CNC(=O)CNC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)[C@H](CNC(=O)CCl)NC(=O)CN2CCOCC2)cc1
InChIKey: ZTUBIIRNEJCQDC-GOTSBHOMSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC as substrate and measured after 30 mins
Measurement: IC50 = 94.41 nM (pChEMBL 7.03000020980835)
Descriptors: MW 652.19, ALogP -0.92, HBA 8, HBD 6, PSA 187.07, QED 0.12
Compound (SMILES): CN(C)c1ncc(/C=C/c2nc3cc(OCCF)ccc3[se]2)cn1
InChIKey: UKEDBKRKICTQNA-ZZXKWVIFSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 42) (unknown origin) aggregates
Measurement: Kd = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 391.31
Compound (SMILES): CN1C(=O)C(c2c(F)cccc2F)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: OOEJZUUVEWCSEG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant full length N-terminal GST -tagged human MST1 expressed in baculovirus infected Sf9 insect cells using KKSRGDYMTMQIG as substrate incubated for 1 hr in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 460.47, ALogP 2.3, HBA 7, HBD 2, PSA 121.52, QED 0.61
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccnc(F)c3)cn2)c1
InChIKey: SXONWTYLDXUYAT-CYBMUJFWSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant N-terminal GST-tagged human ROCK2 (5 to 554 residues) expressed in baculovirus infected Sf9 cells using S6K as substrate incubated for 30 mins in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 351.38, ALogP 3.78, HBA 4, HBD 1, PSA 64.11, QED 0.71
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cccc(Nc2cc(-c3ccccc3)ncn2)c1
InChIKey: AWXVKWYITIOGQY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 394.48, ALogP 5.16, HBA 4, HBD 1, PSA 58.12, QED 0.49
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccccc3)no2)cc1)C1CC(=O)N(Cc2cccnc2)C1
InChIKey: XYDOHORHIIYXJG-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Antagonist activity at human RXFP3 expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation measured after 30 mins in presence of relaxin-3 by TR-FRET assay
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 439.48, ALogP 3.79, HBA 6, HBD 1, PSA 101.22, QED 0.49
Compound (SMILES): Cl.Oc1ccc2[nH]c3c(c2c1)CCNC3Cc1ccccc1
InChIKey: BHVCUITYGHCEFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 278.36, ALogP 3.3, HBA 2, HBD 3, PSA 48.05, QED 0.67
Compound (SMILES): C=Cc1ccc(C[n+]2ccn(Cc3ccccc3)c2C)cc1.[Cl-]
InChIKey: YLIQTZAYGWIMGY-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 26.45 nM (pChEMBL 7.579999923706055)
Descriptors: MW 289.4, ALogP 3.82, HBA 1, HBD 0, PSA 8.81, QED 0.63
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: QHGSLLGVPCEFCD-MLCQCVOFSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin (unknown origin)
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 716.9, ALogP -3.19, HBA 9, HBD 16, PSA 377.99, QED 0.03
Compound (SMILES): CC[C@@H](C(F)F)N1C(=O)C2(CC2)c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: ADDSJCNLRVHXQK-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human N-terminal GST-tagged full-length CDK2/Flag-tagged cyclinE1 expressed in baculovirus expression system using eIF4E-binding protein-1 peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 429.49, ALogP 1.73, HBA 6, HBD 1, PSA 95.5, QED 0.74
Compound (SMILES): CCOc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccc(C(=O)c4ccccc4)cc3)cc12
InChIKey: KYJZLGNELFFVLY-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at wild type human TR alpha LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of N-terminal biotinylated coactivator SRC2-3 peptide recruitment by alphascreen assay
Measurement: EC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 486.48, ALogP 4.18, HBA 7, HBD 3, PSA 135.05, QED 0.3
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccc(F)cc1C(=O)NCc1ccc(O)c(O)c1
InChIKey: MADVKIJUDVHXOT-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of human COX-2 assessed as by fluorescence based microplate reader assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 400.84, ALogP 4.87, HBA 4, HBD 4, PSA 81.59, QED 0.46
Compound (SMILES): CC(=O)n1ncc2c1C(C)(C)C1=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)N5CCCCC5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2
InChIKey: NALHNOPGTBGCID-JFSWXKILSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Cricetulus griseus
UniProt: P00347
Assay: Induction of degradation of hamster HMGCR (TM1-8)-GFP (1 to 346 residues) transfected in CHO-7 cells incubated for 16 hrs in sterol-depleted medium by fluorescence based microplate reader assay
Measurement: EC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 533.8, ALogP 7.2, HBA 4, HBD 0, PSA 55.2, QED 0.38
Compound (SMILES): CCCCOc1cc(N(CC(=O)O)S(=O)(=O)c2ccc(OC)cc2)ccc1N(CC(=O)O)S(=O)(=O)c1ccc(OC)cc1
InChIKey: RMCYZZKHIJUFSB-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) expressed in Escherichia coli BL21 codon plus cells by isothermal titration calorimetry
Measurement: Kd = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 636.7, ALogP 3.44, HBA 9, HBD 2, PSA 177.05, QED 0.22
Compound (SMILES): Cc1cc(C2CC2)ncc1-c1ccc(C2(C(=O)Nc3ccc(F)cc3)COC2)cc1
InChIKey: ZBXAYRHDZBOZCA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN gamma-stimulated human HeLa cells measured after 48 hrs by fluorescence based microplate reader assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 402.47, ALogP 4.98, HBA 3, HBD 1, PSA 51.22, QED 0.65
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cccc(Cl)c3)cc2)[C@H]1NC(C)=O
InChIKey: XGZMSEOKECLMOH-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 254.7 nM (pChEMBL 6.590000152587891)
Descriptors: MW 485.02, ALogP 4.96, HBA 4, HBD 3, PSA 87.66, QED 0.44
Compound (SMILES): Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN1CCN(CC2(C)CC2)CC1=O
InChIKey: WGIAAOQCJFDDOP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 445.57, ALogP 3.37, HBA 7, HBD 1, PSA 79.18, QED 0.6
Compound (SMILES): CC(O)c1ccc(Nc2nc3c(C(N)=O)cc(F)cc3s2)cc1
InChIKey: KLLRLQDBLULRDX-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of PARP14 (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 331.37, ALogP 3.33, HBA 5, HBD 3, PSA 88.24, QED 0.68
Compound (SMILES): CCC[C@H]1N(C(=O)c2c(C(F)(F)F)ccnc2OCC(=O)O)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCO)CC1
InChIKey: BIOYIUCWUXXYBZ-NYFMKLKXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate in presence of NADPH
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 788.76, ALogP 5.59, HBA 10, HBD 2, PSA 141.97, QED 0.21
Compound (SMILES): OC[C@@H]1Cc2ccc(Cl)cc2[C@H](c2ccccn2)N1
InChIKey: IQHTWJDVMTVNMU-SWLSCSKDSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells assessed as increase in relative fluorescence unit measured for 2 mins by FLIPR based membrane potential assay
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 274.75, ALogP 2.33, HBA 3, HBD 2, PSA 45.15, QED 0.88
Compound (SMILES): CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=O)OCc3ccccc3)[C@H]2S1(=O)=O
InChIKey: AWBOIURUGIXPTO-WSTZPKSXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 as substrate preincubated for 45 to 75 mins followed by substrate addition measured after 6 mins by SPE-MS inhibition assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 472.52, ALogP 1.77, HBA 7, HBD 1, PSA 119.08, QED 0.5
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCC1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FLSRTVQCOHVCTN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 338.48, ALogP 1.63, HBA 4, HBD 4, PSA 118.42, QED 0.36
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(O)c(OC)c4)nc(C#Cc4ccc(F)c(F)c4)nc31)[C@H](O)[C@@H]2O
InChIKey: VMGKIGSBMUAARS-MBIQTBDCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I] N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 4.98 nM (pChEMBL 8.300000190734863)
Descriptors: MW 590.59, ALogP 1.9, HBA 10, HBD 5, PSA 154.65, QED 0.2
Compound (SMILES): Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1CNCC[C@H](N)C(=O)O
InChIKey: RSZJXFKNJBHJCQ-UKKRHICBSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant full-length DNMT1 expressed in Sf9 cells assessed as inhibition of methylated dI-dC formation using poly dI-dC and [Me-3H]SAM as substrate incubated for 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 357.37, ALogP -2.64, HBA 10, HBD 6, PSA 185.95, QED 0.27
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NCC(F)F)n(-c3ccccc3)n2)CC1
InChIKey: WLWKSKVKTSCNFR-ZCYQVOJMSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [33P]2MeSADP from human P2Y12 expressed in CHO cell membranes preincubated for 15 mins followed by [33P]2MeSADP addition and measured after 20 mins by microbeta scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 719.74, ALogP 1.67, HBA 10, HBD 3, PSA 192.71, QED 0.22
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCN(CCCN3CCOCC3)c3ccccc32)cc1)c1ccc(Cl)cc1Cl
InChIKey: XGZSKXGGVXHHMU-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red from SNAP-tagged human V2 receptor expressed in HEK293 cells measured after 1 hr by HTRF assay
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 567.52, ALogP 5.82, HBA 5, HBD 1, PSA 65.12, QED 0.39
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2F)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: AMLAWNFGPZNOOW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 513.62, ALogP 5.24, HBA 4, HBD 3, PSA 90.12, QED 0.3
Compound (SMILES): C[C@@H]1COCCN1c1cc2n(n1)[C@@H]1CCC[C@@H]1NC2=O
InChIKey: LQBRZKIUSVUXJP-OUAUKWLOSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human wild type N-terminal GST tagged VPS34 (1 to 887 end) expressed in baculovirus infected Sf21 insect cells using PI and Phosphatidylserine as substrate preincubated with compound for 20 mins followed by substrate addition measured after 90 mins in presence of ATP by ADP-Glo kinase based luminescence assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 276.34, ALogP 0.95, HBA 5, HBD 1, PSA 59.39, QED 0.83
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCCCC(=O)Nc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1Cl
InChIKey: HAEOFQWSPTYRFA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of N-terminal DYKDDDD-tagged truncated FAK (376 to 1052 residues) (unknown origin) expressed in Sf21 insect cells using TK as substrate in presence of ATP measured after 50 mins by HTRF assay
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 823.31, ALogP 4.32, HBA 13, HBD 5, PSA 207.3, QED 0.09
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(NCCC(=O)N3CCOCC3)c3cc(Cl)ccc32)c(C)c1
InChIKey: CEPCBRWQBCKEPG-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red from SNAP-tagged V2 receptor (unknown origin) expressed in HEK293 cells assessed as inhibition constant measured after 2 hrs by HTRF assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 589.14, ALogP 5.53, HBA 5, HBD 2, PSA 90.98, QED 0.38
Compound (SMILES): CC(=O)O[C@@H]1c2c3c(cc(O)c2C(=O)O[C@@H]1C)O[C@@]1(C)[C@@H](O)C[C@H]2C(C)(C)[C@@H](O)C=C[C@]2(C)[C@@H]1C3
InChIKey: YQSYDWPHSVDPCZ-RIFOTZJASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate by spectrophotometer analysis
Measurement: IC50 = 62500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 486.56, ALogP 3.21, HBA 8, HBD 3, PSA 122.52, QED 0.41
Compound (SMILES): CCNC(=O)Cn1sc2cc(F)ccc2c1=O
InChIKey: AMTOIYDAAGLNOG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using Mca-AVLQSGFRK(Dnp)K as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 254.29, ALogP 1.34, HBA 4, HBD 1, PSA 51.1, QED 0.9
Compound (SMILES): Cc1cccc(C)c1C1NC(=O)c2c(Cl)cccc2N1
InChIKey: OKLYBCNMVQMCRF-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Inhibition of biotinylated histone H3K14 (1 to 20 residues) peptide binding to His6-tagged recombinant human PBRM1 BD2 transfected in Escherichia coli BL21 (DE3) incubated for 30 mins by Alphascreen assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 286.76, ALogP 3.81, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CNc1nc(NCc2ccccc2Cl)cc(-c2ccccn2)n1
InChIKey: QICGQVSBLJCONR-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 receptor expressed in CHO cells assessed as increase in ca2+ flux
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 325.8, ALogP 3.85, HBA 5, HBD 2, PSA 62.73, QED 0.75
Compound (SMILES): COc1ccc(Cn2c(C(=O)O)c(CNC(=O)c3cccc(OC)c3)c3ccc(C)cc32)cc1
InChIKey: WKARWKGWOMMVSY-UHFFFAOYSA-N
Target: 14-3-3 protein eta (SINGLE PROTEIN), Homo sapiens
UniProt: Q04917
Assay: Binding affinity to 14-3-3 eta (unknown origin) assessed as dissociation constant by biolayer interferometry assay
Measurement: Kd = 56000 nM (pChEMBL 4.25)
Descriptors: MW 458.51, ALogP 4.64, HBA 5, HBD 2, PSA 89.79, QED 0.4
Compound (SMILES): CNc1nc(Nc2ccc3cn[nH]c3c2)nc(N2CC3CC2CN3C(=O)CCl)n1
InChIKey: KLZGQQTVXLAGEN-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of GST-tagged Pin1 (unknown origin) using Suc-AEPF-pNA peptide as substrate incubated for 3 hrs
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 413.87, ALogP 1.56, HBA 8, HBD 3, PSA 114.96, QED 0.54
Compound (SMILES): CNC(=O)c1cc(F)c(-c2nc3cc(C)ccn3c2C[C@@H]2CCCN(C(=O)OC)C2)c(F)c1
InChIKey: HHJIZLMOCIYWJF-HNNXBMFYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R expressed in HEK293 cells assessed as reduction in alphabeta-MeATP-induced intracellular Ca2+ influx pretreated with compound followed by alphabeta-MeATP addition and measured by Fluo-4 dye fluorescence analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 456.49, ALogP 3.97, HBA 5, HBD 1, PSA 75.94, QED 0.64
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3ccc(/C=C/C(=O)Nc4ccccc4N)cc3)c2n1
InChIKey: RUDWKSXJHGIFRL-VAWYXSNFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH5826 from human A2AAR incubated for 60 mins by scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 451.49, ALogP 3.95, HBA 8, HBD 3, PSA 137.88, QED 0.26
Compound (SMILES): CS(=O)(=O)Nc1ccc(N(C(=O)c2ccccc2)c2ccccc2)cc1
InChIKey: GPBKKOPWLZRWHJ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Displacement of [3H]-aldosterone from rat mineralocorticoid receptor incubated overnight by liquid scintillation counting analysis
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 366.44, ALogP 4.04, HBA 3, HBD 1, PSA 66.48, QED 0.74
Compound (SMILES): O=S1(=O)N=C(NCc2ccc(OC(F)(F)F)cc2)Nc2ccc(Br)cc21
InChIKey: BFYZZSASBSVBIR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 450.24, ALogP 3.61, HBA 5, HBD 2, PSA 79.79, QED 0.75
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CCCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)NCc2ccc(C(=N)N)cc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: NDNGXRZICCRJQM-LJWNLINESA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin (unknown origin)
Measurement: Ki = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 814.01, ALogP -2.35, HBA 10, HBD 15, PSA 374.29, QED 0.04
Compound (SMILES): COc1cc(CCc2cc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: NYJMVCWYBMPHTD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N-terminal GST-tagged human FGFR1 (398 to 822 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 3.79 nM (pChEMBL 8.420000076293945)
Descriptors: MW 433.51, ALogP 3.59, HBA 6, HBD 2, PSA 88.29, QED 0.46
Compound (SMILES): CC(=O)OCC1Cc2c(-c3ccc4ccccc4n3)cccc2-c2c(O)ccc(C)c21
InChIKey: CDSRLESBKLWXKC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 13820 nM (pChEMBL 4.860000133514404)
Descriptors: MW 409.49, ALogP 5.79, HBA 4, HBD 1, PSA 59.42, QED 0.44
Compound (SMILES): O=C1CC(c2cccc(C(F)(F)F)c2)=NN1c1ccccn1
InChIKey: KRCBKGGEHPORIW-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity towards His-tagged recombinant human PD-L1 measured by MicroScale Thermophoresis (MST) assay
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 305.26, ALogP 3.24, HBA 3, HBD 0, PSA 45.56, QED 0.85
Compound (SMILES): CCCC[C@]1(CO)NC[C@@H](O)[C@@H]1O
InChIKey: WFWDQINWGQVJDA-HRDYMLBCSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal maltase assessed as release of D-glucose using maltose as substrate by colorimetric analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 189.25, ALogP -0.77, HBA 4, HBD 4, PSA 72.72, QED 0.47
Compound (SMILES): CN1CC(OCC(F)F)Cn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(Cl)c1)CC3
InChIKey: QNKREISWIDTCBN-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 471.87, ALogP 3, HBA 5, HBD 1, PSA 79.7, QED 0.74
Compound (SMILES): CC(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(OCCN(C)C)c4)c4ccccc43)cn12
InChIKey: MREGYRLOLXAEPT-IOWSJCHKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length GST-tagged p38alpha expressed in Escherichia coli preincubated for 2 hrs followed by ATP addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 650.83, ALogP 7.05, HBA 9, HBD 2, PSA 110.84, QED 0.17