lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: CCMWXGHZOULIJV-CUZNLEPHSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using H-D-Pro-Phe-Arg-p-nitroanilide as chromogenic substrate assessed as liberation of p-nitroaniline measured every 5 mins for 60 min by multimode plate reader analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1522.76
Compound (SMILES): Cl.O=C(CCc1ccc[nH]1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: QIPXIYNGOIKTSJ-CHKFEDFBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse mu opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 463.58, ALogP 2.4, HBA 5, HBD 4, PSA 97.82, QED 0.53
Compound (SMILES): CC(C)=CCOc1cc(O)c2c(c1)OC(c1cccc(Cl)c1)CC2=O
InChIKey: SEJREJMGTQTIQK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 to 20 mins by Ellman's method
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 358.82, ALogP 5.1, HBA 4, HBD 1, PSA 55.76, QED 0.77
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)cc1C(F)F
InChIKey: NGBWQVJCOYTGOR-FQEVSTJZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinase Assay: The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substrates (fluoresceinated peptide (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 and ATP) and test compounds in assay buffer (10 mM Tris-HCL pH 7.4, 10 mM MgCl2, 0.01% Tween-20 and 1.0 mM DTT). The reactions were initiated by the combination of bacterially expressed, GST-Xa-hAAK1 with substrates and test compounds. The reactions were incubated at room temperature for 3 hours and terminated by adding 60 μl of 35 mM EDTA buffer to each sample. The reactions were analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product Inhibition data were calculated by comparison to EDTA quenched control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays are ATP, 22 μM; (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2, 1.5 μM; GST-Xa-hAAK1, 3.5 nM; and DMSO, 1.6%. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations.
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 384.42, ALogP 5.77, HBA 3, HBD 1, PSA 48.14, QED 0.59
Compound (SMILES): COc1cc([C@H]2c3cnccc3C(=O)N3C[C@H](Cc4ccccc4)N(C(C)=O)C[C@H]23)cc2c1OCO2
InChIKey: AAAXQCAHTZSFCV-CLLDFNAGSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein overexpressed in human SW620/AD300 cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 at 2.5 uM after 48 hrs by MTT assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 485.54, ALogP 3.25, HBA 6, HBD 0, PSA 81.2, QED 0.56
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cc3c(c[nH]c3nn2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: AJAPBRMDBKVVEM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) measured after 6 hrs in presence of ATP by Z'-LYTE assay
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 469.43, ALogP 2.86, HBA 8, HBD 1, PSA 121.31, QED 0.42
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CCCc1ccc(O)c(OC)c1)C(C)C)C(=O)OCC
InChIKey: AZGULSMODZIAKN-CLOONOSVSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at NOD2 in HEK-Blue hNOD2 cells assessed as increase in NFkappaB transactivation-mediated SEAP activity measured after 18 hrs by spectrophotometric method
Measurement: EC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 551.64, ALogP 1.37, HBA 9, HBD 4, PSA 169.36, QED 0.21
Compound (SMILES): Cc1cc(Nc2cc(-c3cnn(C)c3)nc(Nc3ccc(CC(=O)Nc4ccccc4F)cc3)n2)[nH]n1
InChIKey: FUTQAGPRSJHPBK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of GST-3C fused human RET (705 to 1013 residues) expressed in sf9 baculovirus expression system using 5-FAM- peptide as substrate preincubated for 1 hr followed by substrate addition in presence of ATP by microfluidics assay
Measurement: IC50 = 245.95 nM (pChEMBL 6.610000133514404)
Descriptors: MW 497.54, ALogP 4.72, HBA 8, HBD 4, PSA 125.44, QED 0.24
Compound (SMILES): CCc1nc2ccc(N3CCN(CC(=O)N4CC(F)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIKey: KHFAZYHWCUJBOE-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX lysoPLD (unknown origin) using 18:1 LPC as substrate assessed as reduction in choline release by HVA fluorescence based analysis
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 576.68, ALogP 4.1, HBA 9, HBD 0, PSA 84.01, QED 0.33
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc3ccccc3c(C(F)(F)F)n2)c1
InChIKey: CFCDZYAHJMNZEE-ZDUSSCGKSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 457.48, ALogP 5.49, HBA 6, HBD 1, PSA 72.7, QED 0.4
Compound (SMILES): CSc1cc(C)n(C)c(=O)c1CN1CCc2c(Cl)cc(-c3c(C)noc3C)c(Cl)c2C1=O
InChIKey: PQJBIVBQHWOWEA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using 3H-SAM as substrate incubated for 1 hour by filter binding method
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 492.43, ALogP 5.19, HBA 6, HBD 0, PSA 68.34, QED 0.47
Compound (SMILES): Cc1cccc2c1CC(O)Cc1nnc([C@H]3CC[C@H](Oc4ccccn4)CC3)n1-2
InChIKey: AINZWNRIKSJRRK-KFZAHXERSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-arginine-vasopressin from human V1A receptor expressed in human 1321N1 cell membranes incubated for 60 mins by radioligand binding assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 390.49, ALogP 3.54, HBA 6, HBD 1, PSA 73.06, QED 0.74
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(C)(C)c3ccnc(NS(=O)(=O)C(C)(C)C)n3)cc2)n1
InChIKey: MXFPRABVZGYJOZ-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 498.61, ALogP 3.79, HBA 8, HBD 2, PSA 136.06, QED 0.48
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC4CCCCC4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(F)(F)F)NC(=O)[C@H](CC4CCCCC4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: BMQHKPFFILEZIU-CIPWDXRLSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 stably expressed in cells with train pulses to -20 mV at 0.1 Hz and holding potential of -95 mV by Qube-automated patch clamp assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 3642.33
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc([C@H]4CCCNC4)cc3C(F)(F)F)C2=O)c1
InChIKey: WXRYTHTVPALZRL-AEFFLSMTSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 483.54, ALogP 4.81, HBA 5, HBD 1, PSA 63.05, QED 0.57
Compound (SMILES): COc1cc(-c2nc(SCc3c(C)noc3C)nc(Sc3nccs3)c2C#N)cc(OC)c1OC
InChIKey: LOJWLDSZVBUUFP-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of GST-tagged DCN1 (unknown origin) using AcUBE2M1-21 incubated for 30 mins by HTRF assay
Measurement: IC50 = 412.24 nM (pChEMBL 6.380000114440918)
Descriptors: MW 527.65, ALogP 5.55, HBA 12, HBD 0, PSA 116.18, QED 0.15
Compound (SMILES): C[C@H](CC(F)(F)F)C(=O)N1CCC(O)(Cn2ccc3ncncc3c2=O)C2(CCCC2)C1
InChIKey: USOUQEBWUILHPA-RBFZIWAESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 452.48, ALogP 2.9, HBA 6, HBD 1, PSA 88.32, QED 0.77
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCOC6(CC6)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: LPVYNUUOVDZDKD-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 553.59, ALogP 3.87, HBA 7, HBD 0, PSA 72.72, QED 0.46
Compound (SMILES): COc1ccc(C2N=C(Nc3nc4ccc(F)cc4o3)NC(C)=C2C(=O)Nc2cc(C(=O)O)ccn2)c(Cl)c1
InChIKey: XUONSJTXSNHQQV-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 550.93, ALogP 4.75, HBA 9, HBD 4, PSA 150.97, QED 0.27
Compound (SMILES): C[C@H]1C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)CN1CCCc1noc2cc(F)ccc12
InChIKey: HLGKXVMBSLHNKH-UWJYYQICSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human human 5-HT2A receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method
Measurement: Ki = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 467.57, ALogP 4.49, HBA 5, HBD 1, PSA 75.44, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(N)=O
InChIKey: JHYVNFSNNXSWDI-DZUOILHNSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 720.83, ALogP -0.2, HBA 10, HBD 6, PSA 235.53, QED 0.19
Compound (SMILES): COCCNC(=O)CC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIKey: HKQNGVVTEMNCHC-UHFFFAOYSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 416.44, ALogP 4.9, HBA 2, HBD 2, PSA 54.12, QED 0.54
Compound (SMILES): Nc1ncnc2c1ccn2[C@H]1C[C@H](O)[C@@H](COc2ccc3ccc(NC4CC4)nc3c2)O1
InChIKey: FVRYRJCXQJJQGW-QKNQBKEWSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 432.48, ALogP 2.86, HBA 9, HBD 3, PSA 120.34, QED 0.43
Compound (SMILES): Nc1nc(N2CCOCC2)c2nc(Cc3ccccc3)ccc2n1
InChIKey: FSXYQYLOFUAXTG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 321.38, ALogP 2.03, HBA 6, HBD 1, PSA 77.16, QED 0.8
Compound (SMILES): CN(C)c1noc(-c2cccc(CNc3ccc4c(c3)c(C(=O)O)nn4C)c2O)n1
InChIKey: LHFJPNWVKVXNEI-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Inhibition of human recombinant HAO1 assessed as detecting hydrogen peroxide using glycolic acid as substrate preincubated for 30 min followed by substrate addition measured after 15 mins by microplate reader
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 408.42, ALogP 2.71, HBA 9, HBD 3, PSA 129.54, QED 0.44
Compound (SMILES): CON(C)C(=O)Oc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1
InChIKey: GPCNEUGIQMAJPI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 367.41, ALogP 3.13, HBA 4, HBD 2, PSA 83.66, QED 0.66
Compound (SMILES): CN(C)C(=O)c1cn(CC2(O)CCN(C(=O)C3CCC(F)C3)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: HNLWMZKWOHTTEI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 523.65, ALogP 3.88, HBA 5, HBD 1, PSA 82.85, QED 0.65
Compound (SMILES): CCCCC#Cc1ccc(NC2CCNCC2)c(C(N)=O)c1
InChIKey: LYQMLQYAJFFHHA-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Inhibition of GST-tagged dog GRP94 (69 to 337 residues) expressed in Escherichia coli BL21 (DE3) measured after 4 hrs by fluorescent polarization assay
Measurement: IC50 = 1607 nM (pChEMBL 5.789999961853027)
Descriptors: MW 299.42, ALogP 2.49, HBA 3, HBD 3, PSA 67.15, QED 0.58
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CCn2ccc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: GHOMFFHRIOBIKE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) assessed as release of 7-amino-4-methylcoumarin incubated in room temperature for 15 min measured by Spectra max microtitre plate reader
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 478.52, ALogP 4, HBA 9, HBD 3, PSA 142.29, QED 0.31
Compound (SMILES): O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)NO
InChIKey: FFBJYGHYQKFTFH-UHFFFAOYSA-N
Target: Bis(5'-adenosyl)-triphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P49789
Assay: Inhibition of recombinant human FHIT incubated for 1hr in presence of tokyogreen-labeled CMP probe by fluorescence based analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 323.73, ALogP 2.21, HBA 5, HBD 2, PSA 88.77, QED 0.51
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(Cn2cc(C(=O)N(C)C)c(-c3ccccc3F)cc2=O)C2(CCCC2)C1
InChIKey: KRHMMADNMJKZFE-PBUKZNKTSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 579.76, ALogP 5.49, HBA 5, HBD 1, PSA 82.85, QED 0.47
Compound (SMILES): N#CCCN1CCC2CCN(c3ncnc4[nH]c5cc(Br)ccc5c34)C2C1
InChIKey: XUKJDSXJNFJCMP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3-beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 425.33, ALogP 3.69, HBA 5, HBD 1, PSA 71.84, QED 0.69
Compound (SMILES): COCCCNc1cc(-c2ccc3occc3c2)cc(N)n1
InChIKey: WJPAALSMUAZBSF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 297.36, ALogP 3.53, HBA 5, HBD 2, PSA 73.31, QED 0.68
Compound (SMILES): Cc1c(F)cccc1NC(=O)Nc1ccc2c(c1O)S(=O)(=O)CC=C2
InChIKey: HOMDQIYPTGGKMN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human CXCR2 expressed in HEK293 cells assessed as inhibition of CXCL8-induced beta-arrestin recruitment preincubated for 30 mins followed by addition of agonist incubated for 90 mins by beta arrestin assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 362.38, ALogP 3.28, HBA 4, HBD 3, PSA 95.5, QED 0.71
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCC(=O)N2CCN(CC[C@H](NC(=O)C3(N)CCN(c4ncnc5[nH]ccc45)CC3)c3ccc(Cl)cc3)CC2)C(C)(C)C)cc1
InChIKey: DESJGFOSPPNXOH-XUXNHVGISA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding affinity to DNA-tagged AKT1 (unknown origin) assessed as dissociation constant by q-PCR based competitive binding assay
Measurement: Kd = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1121.89
Compound (SMILES): O=C(Nc1cccc(-c2nc(NC(P(=O)(O)O)P(=O)(O)O)c3ccsc3n2)c1)c1ccc(C(F)(F)F)cn1
InChIKey: QCJSMMXETIBJPN-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant human N- terminal His-tagged /TEV cleavage site fused GGPPS (1 to 300 residues) expressed in Escherichia coli BL21 (DE3) using FPP and IPP as substrates preincubated for 10 mins followed by substrate addition measured after 6 mins by by beckman coulter counting method
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 589.39, ALogP 4.08, HBA 8, HBD 6, PSA 194.86, QED 0.17
Compound (SMILES): CC1(C)Oc2c(ncnc2Nc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)NC1=O
InChIKey: KQZFHDUZMBMCMO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TrkA (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 506.87, ALogP 5.65, HBA 6, HBD 4, PSA 117.27, QED 0.36
Compound (SMILES): CC(C)(C)/C(N)=N/C(=N/S(=O)(=O)N1CCOCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: QNOXRJQVBSCEOQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]- CP55940 from human CB1R expressed in CHO-K1 cells membrane by Cheng-Prusoff equation analysis
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 531.08, ALogP 3.48, HBA 4, HBD 1, PSA 112.95, QED 0.48
Compound (SMILES): CC(C)(CO)Nc1ccc(C(=O)Nc2cccc(N3CC4(COC4)C3)n2)c(N2CCC3(CC2)CC3)n1
InChIKey: ALJPCYSMIPHJBO-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 159.2 nM (pChEMBL 6.800000190734863)
Descriptors: MW 492.62, ALogP 3.13, HBA 8, HBD 3, PSA 102.85, QED 0.54
Compound (SMILES): CC(C)(CO)Nc1ccc(C(=O)Nc2cccc(N3CCN(C4CCC4)CC3)n2)c(N2CCC3(CC2)CC3)n1
InChIKey: UDIBQUKWJYTMRM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 533.72, ALogP 3.97, HBA 8, HBD 3, PSA 96.86, QED 0.47
Compound (SMILES): N#Cc1ccc2[nH]cc(CN3CCN(c4ccc(C(=O)CCC5CCN(Cc6cc[nH]c6)CC5)cc4)CC3)c2c1
InChIKey: UPDFOAAQINHNAR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cortical homogenate using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 3.42 nM (pChEMBL 8.470000267028809)
Descriptors: MW 534.71, ALogP 5.56, HBA 5, HBD 2, PSA 82.16, QED 0.27
Compound (SMILES): C[C@@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2cc(-c3ccccn3)on2)cn1
InChIKey: WFYKNNJLPPHKKE-LBPRGKRZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate incubated for 20 mins in presence of NADPH and measured by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.38, ALogP 5.83, HBA 6, HBD 1, PSA 85.84, QED 0.35
Compound (SMILES): N#Cc1ccc(NC(=O)NC2CCN(c3ccccc3F)C2=O)cc1
InChIKey: DKYXKZAEXMWJRT-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 (unknown origin) expressed in CHO-K1 cells assessed as increase in calcium mobilization incubated for 2.5 hrs by cellular based FLIPR assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 338.34, ALogP 2.62, HBA 3, HBD 2, PSA 85.23, QED 0.9
Compound (SMILES): CCN1CCN(C(=O)c2ccc(Nc3ncc(OC)c(-c4cn(C(C)C)c5ncccc45)n3)nc2)CC1
InChIKey: NJUBWDVQGVUFQD-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin) using ULight-MBP peptide substrate in presence of ATP by TR-FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 500.61, ALogP 4, HBA 9, HBD 1, PSA 101.3, QED 0.41
Compound (SMILES): O=C(C(CN1CC(F)C1)c1ccccc1)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIKey: OIFHGIHCGABRTK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 513.59, ALogP 2.04, HBA 6, HBD 0, PSA 79.39, QED 0.55
Compound (SMILES): CN(CCO)C(=O)c1ccc(C(=O)Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)c(N2CCC3(CC2)CC3)c1
InChIKey: DEQAQDAKVBHSRL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 542.7, ALogP 3.46, HBA 6, HBD 3, PSA 119.05, QED 0.47
Compound (SMILES): COCCOc1cc(NC(=O)N2CCCc3ccc(C=O)nc32)ncc1C#Cc1ccccn1
InChIKey: JGKIEOBSFJFDJW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.49, ALogP 3.09, HBA 7, HBD 1, PSA 106.54, QED 0.34
Compound (SMILES): CC1=C(C(=O)NCc2cnn(C)c2)C(c2ccc(C)cc2Cl)N=C(Nc2nc3ccc(F)c(N)c3o2)N1
InChIKey: QPSGQKPZSLFNCS-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 522.97, ALogP 3.95, HBA 9, HBD 4, PSA 135.39, QED 0.29
Compound (SMILES): O=C(/C=C/c1cccc2ccccc12)NC(Cn1cncn1)c1ccccc1
InChIKey: FHECMRUBZFXERM-BUHFOSPRSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P10613
Assay: Inhibition of CYP51 in Candida albicans ATCC SC5314 measured after 30 mins by HPLC analysis
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 368.44, ALogP 4, HBA 4, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ncc(NC3(CO)CC3)nc2N2CCC3(CC2)CC3)n1
InChIKey: VFAIQBKFWRZSNW-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 79.3 nM (pChEMBL 7.099999904632568)
Descriptors: MW 529.67, ALogP 2.52, HBA 9, HBD 4, PSA 149.44, QED 0.4
Compound (SMILES): N#Cc1ccccc1CN1CCC(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: QBMZYFZENKPGMG-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 442.52, ALogP 2.7, HBA 5, HBD 1, PSA 93.51, QED 0.74
Compound (SMILES): O=C(NCc1ccc(CS(=O)(=O)C2CC2)cc1C(F)(F)F)c1ccc2c(ccn2S(=O)(=O)c2cccc(F)c2)c1
InChIKey: USVZBJGUCQFZLP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated for 30 to 45 mins followed by substrate addition and measured after 30 to 45 mins by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 594.61, ALogP 5.04, HBA 6, HBD 1, PSA 102.31, QED 0.29
Compound (SMILES): CCCN(CCC)c1cccc(-c2ccc(OC)c(S(=O)(=O)Nc3cccc(NCCNC(=O)c4ccccc4N(C)C)c3)c2)c1
InChIKey: FXDKXRKNBMOYKT-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 643.85, ALogP 6.7, HBA 7, HBD 3, PSA 103.01, QED 0.12
Compound (SMILES): CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCN(CCCCCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nc3)cc21
InChIKey: RXVHCYAIJPRTCM-GXPRHQJDSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal His-tagged EZH2 in human PRC2 complex (2 to end residues) expressed in Sf9 cells using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA immunodetection assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 911.12, ALogP 7.16, HBA 11, HBD 3, PSA 179.04, QED 0.06
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(SCc2ncc[nH]2)nc1N
InChIKey: ZWGXHARBQIAHQP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human A1 receptor expressed in CHO cell membranes measured after 3 hrs by radioligand binding assay
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 307.38, ALogP 3.22, HBA 5, HBD 2, PSA 91.38, QED 0.72
Compound (SMILES): CC(Cc1nocc1CO)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: BQRRGAYTQUJBBS-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 416.4, ALogP 4.69, HBA 4, HBD 1, PSA 66.57, QED 0.66
Compound (SMILES): Cc1nc(Nc2cccc(N3CCOCC3=O)n2)sc1-c1cc2c(c(S(C)(=O)=O)c1)C(=O)N([C@@H](C)C1CC1)C2
InChIKey: VLRSVMBPXWKSNE-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 567.69, ALogP 3.78, HBA 9, HBD 1, PSA 121.8, QED 0.46
Compound (SMILES): COc1cccc(CN2CCC(CCC(=O)c3ccc(N4CCN(CCCCc5c[nH]c6ccc(C#N)cc56)CC4)cc3)CC2)c1
InChIKey: MVKJHMRTGFNKIL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cortical homogenate using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 617.84, ALogP 7.07, HBA 6, HBD 1, PSA 75.6, QED 0.13
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4ccc(-c5cccn(C)c5=O)cc4F)cc3n2)CC1
InChIKey: RZDGEHGGZJUCEA-MUUNZHRXSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of full length N-terminal GST fused human CDK5(1 to 292 residues)/ p25 (99 to 307 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 60 mins by EZ reader method
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 487.58, ALogP 4.43, HBA 7, HBD 2, PSA 83.28, QED 0.43
Compound (SMILES): CCOC(=O)c1nnc(NC(=O)C2=C(C)NC(Nc3nc4ccccc4o3)=NC2c2ccccc2Cl)s1
InChIKey: HSEFWZKYONQFCH-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 537.99, ALogP 4.53, HBA 11, HBD 3, PSA 143.63, QED 0.3
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O)C(C)C
InChIKey: QYEPRGSOCUNKPZ-DIHCNSPGSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Binding affinity to human PCSK9 by surface plasmon resonance
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 2529.08
Compound (SMILES): Fc1ccc(CCOc2cc(N3CCCCC3)ncn2)cc1
InChIKey: DOGYZJBKBFUXDC-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in HEK293 cells assessed as reduction of C26:0 lipo phosphatidyl choline synthesis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 301.37, ALogP 3.23, HBA 4, HBD 0, PSA 38.25, QED 0.85
Compound (SMILES): CCC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1CO[C@H]1CC[C@@H](c2ccccc2)CC1
InChIKey: UOTZWGSJNUWUJV-WOZUAGRISA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO-K1 cells by FLIPR calcium flux assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 422.59, ALogP 3.05, HBA 4, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): Cc1cc(C)cc(Nc2ncnc3cc(NS(=O)(=O)CCO)cc(N4CCC5(CC4)CC5)c23)c1
InChIKey: SJPYKAIEXJIICW-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 481.62, ALogP 4.1, HBA 7, HBD 3, PSA 107.45, QED 0.47
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccc2Cl)C(c2ccccc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: AGIZJOXPIVDUFD-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 554.37, ALogP 6, HBA 7, HBD 4, PSA 128.85, QED 0.24
Compound (SMILES): O=C(N[C@H](c1ccccc1)C(F)(F)F)N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: DXZUIZQTGSTKHM-LEAFIULHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 540.59, ALogP 4.92, HBA 5, HBD 2, PSA 87.46, QED 0.48
Compound (SMILES): CC[C@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1C(C)C
InChIKey: UJTLXFAELPEGKX-SFHVURJKSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 37.43 nM (pChEMBL 7.429999828338623)
Descriptors: MW 452.53, ALogP 2.82, HBA 5, HBD 1, PSA 78.41, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC1=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C
InChIKey: RRPAIQUUAOETMJ-SPEMSLRHSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Inhibition of SARS-CoV-2 spike glycoprotein expressed in HEK293T cells transfected with pAAV-CAG-HnCovS-RFP assessed as inhibition of membrane fusion to Huh-7 cells expressing hACE2 measured after 4 hrs by cell-cell fusion based fluorescence assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 4057.62
Compound (SMILES): COC[C@@H]1CCCN(c2ccnc3sc(C(N)=O)c(N)c23)C1
InChIKey: DNSJYEBNZGXVJX-SECBINFHSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human HEK293 cells measured by NanoBRET assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 320.42, ALogP 1.84, HBA 6, HBD 2, PSA 94.47, QED 0.9
Compound (SMILES): O=c1nc(N2CCCCC2)c2ccc(Cl)cc2[nH]1
InChIKey: QDJUPLHZGJRGAI-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of full length recombinant human N-terminal His6-tagged MAT2A expressed in Escherichia coli using methionine and ATP as substrate incubated for 90 mins by biomol green reagent based assay
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 263.73, ALogP 2.57, HBA 3, HBD 1, PSA 48.99, QED 0.86
Compound (SMILES): O=C(NCc1ccc2cc(CN3CC(OCC(F)(F)F)C3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: NQKRTKVWPQJYAH-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 485.47, ALogP 2.87, HBA 6, HBD 2, PSA 91.73, QED 0.42
Compound (SMILES): Cn1cnnc1C[C@@H](c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1)C(F)(F)F
InChIKey: PPNUOLJCZIDXRV-KRWDZBQOSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 454.37, ALogP 4.88, HBA 4, HBD 0, PSA 51.02, QED 0.53
Compound (SMILES): O=C(NC[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)N[C@H]1CC[C@@H]1O
InChIKey: QEVCLFNWVUCPTD-DRVXKRDMSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 443.47, ALogP 4.57, HBA 2, HBD 4, PSA 77.15, QED 0.47
Compound (SMILES): CC1(C)Oc2c(ncnc2Nc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)NC1=O
InChIKey: ZOPZPCYIDAHBGW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TrkA (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 472.43, ALogP 4.99, HBA 6, HBD 4, PSA 117.27, QED 0.42
Compound (SMILES): C[C@@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3CC[C@@H](O)C3)ccn2)c1
InChIKey: CESKTDTZYFEGET-RDTXWAMCSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 452.54, ALogP 2.52, HBA 8, HBD 2, PSA 113.24, QED 0.55
Compound (SMILES): C[C@H](Nc1ncc(C(=O)N2CCC3(CCOCC3)C2)cn1)c1cnccn1
InChIKey: RZEQDKIIEMKNMN-AWEZNQCLSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Enzyme Assay: The test inhibitors were solubilized in DMSO to a stock concentration of 30 mM. On the day of the assay, dose response plates were prepared by diluting the inhibitors in DMSO at compound concentration 200-fold the final in-assay concentration. Intermediate concentrations were prepared by diluting in DMSO in a four-fold series for a total of 11 data points.To prepare a working solution of human vanin-1, the enzyme was diluted to 33.3 pM in the assay buffer consisting of 50 mM Tris-HCl pH=8.0, 50 mM KCl, 0.005% Brij-35 and 1.6 mM cysteamine. To begin the assay 100 nL was transferred from the compound plate to the assay plate. Next, 15 μL of the vanin-1 working solution were transferred to the assay plate. The inhibitor and enzyme were incubated at room temperature for 30 minutes. The enzyme reaction was then initiated by the addition of 5 μL of 200 μM pantetheine 7-amino-4-trifluoromethylcoumarin prepared in assay buffer. The final concentrations in the assay were 25 pM human vanin-1 and 50 uM substrate. The final concentration of DMSO was 0.5%. The assay plates were incubated for 60 minutes and before they were read on a Perkin Elmer EnVision Model 2103 using a 405 nm excitation wavelength and a 510 nm emission wavelength for detection.
Measurement: IC50 = 0.242 nM (pChEMBL 9.619999885559082)
Descriptors: MW 368.44, ALogP 2.08, HBA 7, HBD 1, PSA 93.13, QED 0.88
Compound (SMILES): COc1ccc([C@H](OC(C)C)C(=O)Nc2cccc(-c3nc(NC(P(=O)(O)O)P(=O)(O)O)c4ccsc4n3)c2)cc1F
InChIKey: FOENAZLLPOCDBA-FQEVSTJZSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant human N- terminal His-tagged /TEV cleavage site fused GGPPS (1 to 300 residues) expressed in Escherichia coli BL21 (DE3) using FPP and IPP as substrates preincubated for 10 mins followed by substrate addition measured after 6 mins by by beckman coulter counting method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 640.52, ALogP 4.66, HBA 9, HBD 6, PSA 200.43, QED 0.12
Compound (SMILES): N#Cc1cccc(C(=O)c2cnc(NC3(c4ccccc4)CC3)nc2)c1
InChIKey: JEKMZYUDLRSXLF-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Human Vanin-1 Enzyme Assay 1: The vanin-1 protein was prepared in-house from a construct expressing the extracellular domain of human vanin-1 (GenBank ID NM_004666) preceded N-terminally by the honey bee melittin signal peptide, a GSG linker sequence, a His6X tag and a FLAG tag. The secreted, soluble enzyme was purified from the conditioned medium from a CHO cell line stably expressing the resulting protein. Enzyme purification was performed through sequential Ni NTA and size-exclusion chromatography steps.The test inhibitors were solubilized in DMSO to a stock concentration of 30 mM. On the day of the assay, dose response plates were prepared by diluting the inhibitors in DMSO at compound concentration 200-fold the final in-assay concentration. Intermediate concentrations were prepared by diluting in DMSO in a four-fold series for a total of 11 data points.To prepare a working solution of human vanin-1, the enzyme was diluted to 33.3 pM in the assay buffer consisting of 50 mM Tris-HCl pH=8.0, 50 mM KCl, 0.005% Brij-35 and 1.6 mM cysteamine. To begin the assay 100 nL was transferred from the compound plate to the assay plate. Next, 15 μL of the vanin-1 working solution were transferred to the assay plate. The inhibitor and enzyme were incubated at room temperature for 30 minutes. The enzyme reaction was then initiated by the addition of 5 μL of 200 μM pantetheine 7-amino-4-trifluoromethylcoumarin prepared in assay buffer. The final concentrations in the assay were 25 pM human vanin-1 and 50 uM substrate. The final concentration of DMSO was 0.5%. The assay plates were incubated for 60 minutes and before they were read on a Perkin Elmer EnVision Model 2103 using a 405 nm excitation wavelength and a 510 nm emission wavelength for detection.
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 340.39, ALogP 3.68, HBA 5, HBD 1, PSA 78.67, QED 0.72
Compound (SMILES): COc1ccc(C2N=C(Nc3nc4ccccc4o3)NC(C)=C2C(=O)Nc2nncs2)c(Cl)c1
InChIKey: YYBRFGAKCXGOTE-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 495.95, ALogP 4.37, HBA 10, HBD 3, PSA 126.56, QED 0.37
Compound (SMILES): N#Cc1ccc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cc1
InChIKey: ZZQLGAHMPVYBCW-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of ATP and D-[14C]-pantothenate by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.37, ALogP 2.18, HBA 5, HBD 1, PSA 96.05, QED 0.91
Compound (SMILES): COC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCOCC1)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CC4)cc3)C2)CC1
InChIKey: RJIRZAWQTCVECM-IWQNTTPNSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 682.9, ALogP 4.7, HBA 8, HBD 1, PSA 91.42, QED 0.37
Compound (SMILES): Cc1cnc(C(=O)N2CCC(C#N)(c3ccccc3)CC2)cc1C(=O)N1CCC2c3ccc(F)cc3OC2C1
InChIKey: BPJJWBSGHXTNOR-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11 assessed as inhibition of factor 12a mediated activation measured after 60 mins by fluorescence based microplate reader assay
Measurement: EC50 = 37.08 nM (pChEMBL 7.429999828338623)
Descriptors: MW 524.6, ALogP 4.62, HBA 5, HBD 0, PSA 86.53, QED 0.5
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2ncc(=O)n3CC2CCN(c3ccccc3)CC2)o1
InChIKey: FDPYKQOBHFUXAK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2aR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 60 mins by ultra LANCE cAMP detection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.49, ALogP 3.25, HBA 8, HBD 1, PSA 103.07, QED 0.54
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCNC(=O)CCc2nc3cc(O)ccc3[nH]2)cc1)c1ccccc1
InChIKey: KIOKWXMEYJCARW-HFVQNJLVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent-labeled E2 from LBD of ERalpha (unknown origin) by TR-FRET assay
Measurement: IC50 = 2.72 nM (pChEMBL 8.5600004196167)
Descriptors: MW 614.75, ALogP 6.61, HBA 5, HBD 5, PSA 127.34, QED 0.06
Compound (SMILES): CC(C)c1cc(N2CCNCC2)c2ccc(OCc3cncc(-n4ccc5c(N)ncnc54)c3)cc2n1
InChIKey: KABDGSHSKGXYMJ-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 494.6, ALogP 4.06, HBA 9, HBD 2, PSA 107.01, QED 0.36