lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4ccc(-c5ccc(-c6nc7c(C(N)=O)cccc7[nH]6)cc5)cc4)n3)cc2nn1C
InChIKey: FCOPXWHSTOLCAJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 579.67, ALogP 6.49, HBA 8, HBD 3, PSA 130.64, QED 0.2
Compound (SMILES): COc1cc(Cl)c(/C=N/O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)OC[C@@H]2CC(O)OC2O)c(Cl)c1O
InChIKey: TVZXVKLAONKHJP-DEHWDJJYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta (unknown origin) incubated for 20 mins in presence of dTTP by microplate reader based assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 656.37, ALogP 1.38, HBA 14, HBD 5, PSA 220.59, QED 0.13
Compound (SMILES): N#CSCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: KXBWAZAMMJVLJC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged recombinant full length SARS-CoV-2 3CLpro expressed in Escherichia coli BL21(DE3) using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as fluorogenic substrate preincubated with compound for 10 mins followed by substrate addition by FRET assay
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 332.84, ALogP 4.68, HBA 4, HBD 0, PSA 44.1, QED 0.75
Compound (SMILES): CN(Cc1ccccc1)c1cc(NCCCC(=O)NO)nc(-c2ccccn2)n1
InChIKey: LHAJARVQVFJSLU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.46, ALogP 2.87, HBA 7, HBD 3, PSA 103.27, QED 0.29
Compound (SMILES): O=C(O)CCCn1c(-c2cccc(-c3ccccc3)c2)n[nH]c1=S
InChIKey: WKLVSSIENHLWOG-UHFFFAOYSA-N
Target: Beta-lactamase VIM-1 (SINGLE PROTEIN), Bacteria
UniProt: Q8GDC1
Assay: Binding affinity to VIM1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 339.42, ALogP 4.14, HBA 4, HBD 2, PSA 70.91, QED 0.66
Compound (SMILES): O=C(O)c1cc2c(ccc3cc4cc5c(C(=O)O)coc5cc4cc32)o1
InChIKey: LCOVSYDTOHZUSS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 346.29, ALogP 4.88, HBA 4, HBD 2, PSA 100.88, QED 0.44
Compound (SMILES): CCN(C)C(=O)Nc1cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc2c(F)cccc2Cl)cc1F
InChIKey: LKNZBWSDIFZGMJ-JTQLQIEISA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH in MOLM-13 AML cells
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 479.83, ALogP 5.68, HBA 3, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): COc1ccc(-n2nc(N)c(C(=O)NCc3ccc(C(=O)NO)cc3)n2)cc1
InChIKey: RAMGUXIHYDQDFX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 382.38, ALogP 0.91, HBA 8, HBD 4, PSA 144.39, QED 0.37
Compound (SMILES): Cc1nc2c(Cl)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)c3)c2c(=O)n1Cc1ncccc1C(F)(F)F
InChIKey: WKKPFLZAIKDNJR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 557.74, ALogP 6.09, HBA 6, HBD 2, PSA 97.11, QED 0.32
Compound (SMILES): C[C@@H](Nc1ccc(-c2cccnc2)cn1)c1ccc(F)cc1
InChIKey: DEYQXXHAZODZNM-CYBMUJFWSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in human HEK293 cells assessed as effect on calcium flux incubated for 5 mins by FLIPR analysis
Measurement: EC50 = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 293.35, ALogP 4.46, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): O=C1COc2ccc(N3CC(CCCNC4Cc5ccccc5C4)OC3=O)nc2N1
InChIKey: JJXHHUOQDCCPHY-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase ATPase activity incubated for 80 mins
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 408.46, ALogP 2.27, HBA 6, HBD 2, PSA 92.79, QED 0.71
Compound (SMILES): CNC(=O)c1cccc(-c2cccc(NC(=O)[C@H]3CCCN(C(=O)c4cc(N5CCN(C)CC5)ccn4)C3)c2)c1.Cl.Cl
InChIKey: HRKGJBVVBWIECI-WLOLSGMKSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Displacement of Biotin-p53K381acK382me2 from N-terminal his6-tagged 53BP1 (1484 to 1603 residues) (unknown origin) expressed in Rosetta2 BL21 (DE3) pLysS competent cells by TR-FRET assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 540.67, ALogP 3.35, HBA 6, HBD 2, PSA 97.88, QED 0.5
Compound (SMILES): O=C1CCC(N2Cc3c(ccc(C4CCN(Cc5ccccc5)CC4)c3F)C2=O)C(=O)N1
InChIKey: BYDRGJGXOAEBHE-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.5, ALogP 2.97, HBA 4, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): Cc1nnc(-c2ccc(-c3cc(F)c(F)c4c3C(=O)N([C@H](C3CC3)C(C)(C)O)C4)cc2)o1
InChIKey: BCDTWPYNLQYQJL-OAQYLSRUSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human A-375 cell golgi body preparations using ceramide and UDP-glucose as substrate by UDP-Glo based luminometric analysis
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 439.46, ALogP 4.5, HBA 5, HBD 1, PSA 79.46, QED 0.63
Compound (SMILES): CCNC(=O)Nc1cccc(-c2cnc3[nH]ccc3c2)c1
InChIKey: RXXULVZEJPTEIV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) in presence of ATP by ADP-Glo assay
Measurement: IC50 = 212.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 280.33, ALogP 3.37, HBA 2, HBD 3, PSA 69.81, QED 0.69
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: CZQQVTYVWZUYCX-ZXYZSCNASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity against mouse MC3R expressed in HEK293 cells assessed as increase in cAMP level incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 842.74, ALogP 0.39, HBA 7, HBD 10, PSA 276.51, QED 0.03
Compound (SMILES): Cc1nc2cc(C)c(Nc3nc(=O)c4[nH]cnc4n3Cc3ccc(F)cc3)cc2s1
InChIKey: YTTXUDFYOBXYCC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 420.47, ALogP 4.28, HBA 7, HBD 2, PSA 88.49, QED 0.45
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(-c2ccc3cc[nH]c3c2)cc1.[I-]
InChIKey: BFTLAHZGWZVJPD-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-Epibatidine from alpha3beta4 nAChR (unknown origin) expressed in SH-EP1 cell membrane assessed as inhibition constant by beta counter method
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 337.49, ALogP 5.09, HBA 1, HBD 1, PSA 25.02, QED 0.57
Compound (SMILES): Cc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCOC(=O)N1CCN(C)CC1
InChIKey: CUVLEQMPWZEMCZ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) ATPase activity by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 558.71, ALogP 4.49, HBA 9, HBD 0, PSA 85.61, QED 0.31
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(Cn2nc(-c3ccccc3C(F)(F)F)ccc2=O)cc1
InChIKey: YKKBYLCTBCMNCU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using [Lys(Ac)9]-Histone H3(1-21)-GGK (Biotin) incubated for 30 mins by dual fluorescence assay
Measurement: IC50 = 124.1 nM (pChEMBL 6.909999847412109)
Descriptors: MW 464.45, ALogP 4.81, HBA 5, HBD 2, PSA 90.01, QED 0.41
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(N5CCOCC5)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: FTBFHSBOOZZAAM-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in human PBMC cells assessed as reduction in IFN alpha measured after 20 hrs by AlphaLISA assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 489.67, ALogP 3.77, HBA 8, HBD 0, PSA 64.24, QED 0.56
Compound (SMILES): O/N=C/c1ccc(-c2cc3cccnc3[nH]2)cc1
InChIKey: SOKQHPUSUFDYIN-CXUHLZMHSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP substrate incubated for 2 hrs by ADP-Glo kinase function assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 237.26, ALogP 3.04, HBA 3, HBD 2, PSA 61.27, QED 0.41
Compound (SMILES): CCCc1cc2c(=O)c(-c3ccc(OC)cc3)c(C)oc2cc1OC(C)=O
InChIKey: RSWINKPUDYCBDR-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity against human FPR1 expressed in human HL-60 cells assessed as inhibition of fMLF-induced calcium mobilization preincubated for 10 mins followed by fMLF addition and measured every 5s for 240s by Fluo4AM dye based scanning fluorimetric analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 366.41, ALogP 4.65, HBA 5, HBD 0, PSA 65.74, QED 0.49
Compound (SMILES): CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3cc(-c4nnn(CC(=O)O)n4)ccc3O)C(=O)[C@@]12C
InChIKey: XIQQKPPVMPKSFE-ZGKYRPLCSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human recombinant P-gp ATPase activity in isolated membranes incubated in presence of verapamil by firefly luciferase based luminescence analysis
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 561.51, ALogP 2.12, HBA 13, HBD 5, PSA 214.06, QED 0.13
Compound (SMILES): Cc1cc(-c2ccco2)c(F)cc1CNC(=O)C1CN(S(=O)(=O)c2ccccc2)CC(C)N1C(=O)C(C)C
InChIKey: XHHOBSJTSLUZJK-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in CHO cells incubated for 1 to 2 hrs by IP-1 reagent based fluorescence analysis
Measurement: IC50 = 14.63 nM (pChEMBL 7.829999923706055)
Descriptors: MW 541.65, ALogP 3.96, HBA 5, HBD 1, PSA 99.93, QED 0.49
Compound (SMILES): O=C1CCC(CSc2cccc([N+](=O)[O-])c2)C(=O)N1
InChIKey: PGPDPHWWUDYFET-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN thalidomide binding domain assessed as inhibition constant by microscale thermophoresis analysis
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 280.31, ALogP 1.74, HBA 5, HBD 1, PSA 89.31, QED 0.39
Compound (SMILES): CCN(C)C(=O)Oc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCC(C)C)cc1
InChIKey: LVCCZHVUVJNRLU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Pseudo-irreversible inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method based UV analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 478.64, ALogP 5.61, HBA 5, HBD 0, PSA 67.67, QED 0.38
Compound (SMILES): Cc1ccc(Nc2nc(NCC3(N)CC3)nc3c2cnn3C)cc1Cl
InChIKey: AGDIFUCVIHZZLQ-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 357.85, ALogP 2.97, HBA 7, HBD 3, PSA 93.68, QED 0.65
Compound (SMILES): Cc1nnc2n1-c1sc(C#Cc3cnn(C4CN(c5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)c3)c(Cc3ccccc3)c1COC2
InChIKey: JTXHXYXYGGEYBL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to recombinant BRD2 BD1 (unknown origin) assessed as dissociation constant measured for 1200 sec by bio-layer interferometry streptavidin sensor based assay
Measurement: Kd = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 698.77, ALogP 3.32, HBA 12, HBD 1, PSA 144.55, QED 0.22
Compound (SMILES): Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCCc3cc(Cl)ccc32)[C@@H](O)[C@H]1O
InChIKey: MLESHNTYCKAIOZ-ILRSOXBSSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human U-87 MG cells incubated for 4 mins by western blot analysis
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 401.85, ALogP 2.33, HBA 7, HBD 2, PSA 89.63, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)N/C(N)=N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: AMZGOAIFJPPMNI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 615.54, ALogP 5.38, HBA 5, HBD 2, PSA 138.81, QED 0.3
Compound (SMILES): Cc1ccc(CNC(=O)C(CCN)N(C)CCOCCN2c3ccccc3Sc3ccccc32)cc1
InChIKey: LGBPBKNNJPNGRN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 504.7, ALogP 4.58, HBA 6, HBD 2, PSA 70.83, QED 0.35
Compound (SMILES): CC[C@H](c1ccccc1)n1nnc2cnc3ccc(-c4ccc(N)nc4)cc3c21
InChIKey: HHTRNZISTLVIJX-OAQYLSRUSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) using GST-cMyc-p53 as substrate incubated for 30 mins in presence of Mg/ATP mix by HTRF-based analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 380.46, ALogP 4.62, HBA 6, HBD 1, PSA 82.51, QED 0.49
Compound (SMILES): Cc1ccc(NC[C@@H]2CCCN3CCCC[C@H]23)c2c(=O)c3ccccc3oc12
InChIKey: HBBSFLWKLNGCQC-FXAWDEMLSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 40 peptide (unknown origin) aggregation incubated for 2 hr by ThT fluorescence based spectrofluorimetric analysis
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 376.5, ALogP 4.93, HBA 4, HBD 1, PSA 45.48, QED 0.66
Compound (SMILES): c1coc(CNc2ncc(-c3ccc4[nH]ccc4c3)c3nncn23)c1
InChIKey: ZLAKFPUQIUWMCA-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to recombinant human N-terminal GST tagged EED (1 to 441 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of EED interaction to H3K27me3 peptide incubated for 2 hrs in presence of biotinylated H3K27me3 peptide (19 to 33 residues) by HTRF assay
Measurement: IC50 = 11.57 nM (pChEMBL 7.940000057220459)
Descriptors: MW 330.35, ALogP 3.48, HBA 6, HBD 2, PSA 84.04, QED 0.53
Compound (SMILES): CCc1nn(CCOCCOC)c(CC)c1NC(=O)c1ccn2c1CCc1cnc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc1-2
InChIKey: PXOSVHWTKXCACO-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: TTK Enzyme Assay: The inhibitory activity of compounds on biochemically purified full-length TTK (Life Technologies, Madison, Wis., U.S.A.) was determined in the IMAP® assay (Molecular Devices, Sunnyvale, Calif., U.S.A.). Compounds were dissolved in 100% dimethylsulfoxide (DMSO). At the day of the experiment, the compound stock was diluted in 3.16 fold steps in 100% DMSO, to obtain a 10-point dilution series, followed by further dilution in IMAP reaction buffer, which consists of 10 mM Tris-HCl, pH 7.5, 10 mM MgCl2, 0.01% Tween-20, 0.1% NaN3 and 1 mM freshly prepared dithiothreitol. Compound solution was mixed with an equal volume of full-length TTK enzyme in IMAP reaction buffer. After pre-incubation of 1 hour in the dark at room temperature, fluorescein-labeled MBP-derived substrate peptide (Molecular Devices) was added and ATP to start the reaction. Final enzyme concentration was 3.9 nM, final substrate concentration 50 nM, and final ATP concentration was 5 μM. The reaction was allowed to proceed for 2 hours at room temperature in the dark. The reaction was stopped by quenching with IMAP progressive binding solution according to the protocol of the manufacturer (Molecular Devices). Fluorescein polarization was measured on an Envision multimode reader (Perkin Elmer, Waltham, Mass., USA). Dose-response curves were fitted to a four-parameter logarithmic equation in XLfit 5 (ID Business Solutions, Ltd., Guildford, U.K.).
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 657.82, ALogP 4.11, HBA 12, HBD 2, PSA 123.83, QED 0.19
Compound (SMILES): COCCNc1nc(SCc2cccc(F)c2F)nc2[nH]nnc12
InChIKey: HLDWSTIIQZUYIT-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 = 8780 nM (pChEMBL 5.059999942779541)
Descriptors: MW 352.37, ALogP 2.38, HBA 7, HBD 2, PSA 88.61, QED 0.38
Compound (SMILES): O=C1CC(c2nc(-c3ccc(F)c4cn[nH]c34)no2)CCCN1c1cccc(F)c1
InChIKey: RAAHMKJHFGYJHR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 = 1309.7 nM (pChEMBL 5.880000114440918)
Descriptors: MW 409.4, ALogP 4.19, HBA 5, HBD 1, PSA 87.91, QED 0.55
Compound (SMILES): C#C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)COc1ccc(C(F)(F)F)cc1)C2(C)C
InChIKey: SSXOXEPZLHAGPT-WAEHTFFWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal recombinant SARS-CoV-2 main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 and AcSGFRXMAFPS-NH2 as substrate preincubated for 15 mins followed by substrate addition and measured for 30 mins by SPE-MS analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 491.51, ALogP 2.21, HBA 4, HBD 2, PSA 87.74, QED 0.57
Compound (SMILES): COc1ccc(-c2cnc(C(=O)NCCCCCCCC(=O)NO)o2)cc1
InChIKey: GANSLSBKCCYMIF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 172.4 nM (pChEMBL 6.760000228881836)
Descriptors: MW 375.43, ALogP 2.93, HBA 6, HBD 3, PSA 113.69, QED 0.32
Compound (SMILES): CN(C)C(=O)C(CCN1CCN(c2nsc3ccccc23)CC1)(c1ccccc1)c1ccccc1
InChIKey: NNHUSJMVRFFWKB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 0.364 nM (pChEMBL 9.4399995803833)
Descriptors: MW 484.67, ALogP 4.88, HBA 5, HBD 0, PSA 39.68, QED 0.37
Compound (SMILES): CC[C@@H](c1ccccc1)n1nnc2cnc3ccc(-c4ccc(N)nc4)cc3c21
InChIKey: HHTRNZISTLVIJX-NRFANRHFSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) using GST-cMyc-p53 as substrate incubated for 30 mins in presence of Mg/ATP mix by HTRF-based analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 380.46, ALogP 4.62, HBA 6, HBD 1, PSA 82.51, QED 0.49
Compound (SMILES): C[C@H](O)[C@H](Nc1c(NC[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)c(=O)c1=O)C(=O)O
InChIKey: RYAVBNKSYSIREG-QEJZJMRPSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid-beta (unknown origin) aggregation at 1:10 compound:amyloidbeta ratio incubated for 24 hrs by ThT fluorescence assay
Measurement: IC50 = 8080 nM (pChEMBL 5.090000152587891)
Descriptors: MW 447.49, ALogP 1.08, HBA 8, HBD 5, PSA 154.06, QED 0.34
Compound (SMILES): CCN(CC)CCCNc1cc2nc(/C=C/c3ccc(C(C)C)cc3)n(CCOC(C)=O)c(=O)c2cc1F
InChIKey: RKYTYRXJHUFWSD-SDNWHVSQSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Displacement of thiazole orange from His-tagged BLM (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as decrease in fluorescence intensity by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.67, ALogP 5.54, HBA 7, HBD 1, PSA 76.46, QED 0.23
Compound (SMILES): CC(=O)N[C@H]1[C@@H](OCCOCCOCCn2cc(CCC(=O)NC[C@H]3O[C@@H]4O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@H]4O)O[C@@H]%10CNC(=O)CCc3cn(CCOCCOCCO[C@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O)[C@H]%10O)[C@H]4NC(C)=O)nn3)O[C@@H]9CNC(=O)CCc3cn(CCOCCOCCO[C@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[C@H]4NC(C)=O)nn3)O[C@@H]8CNC(=O)CCc3cn(CCOCCOCCO[C@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H]4NC(C)=O)nn3)O[C@@H]7CNC(=O)CCc3cn(CCOCCOCCO[C@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]4NC(C)=O)nn3)O[C@@H]6CNC(=O)CCc3cn(CCOCCOCCO[C@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]4NC(C)=O)nn3)O[C@@H]5CNC(=O)CCc3cn(CCOCCOCCO[C@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)nn3)nn2)O[C@H](CO)[C@H](O)[C@@H]1OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: LSDCFWKTANPBFC-OPPINWNCSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galectin 3 by surface plasma resonance analysis
Measurement: EC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 5472.36
Compound (SMILES): C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC[N+](C)(C)C.[I-]
InChIKey: UDUISXUXPXLDDU-NTISSMGPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate and measured for 60 secs by Ellman's method
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 397.5, ALogP 3.16, HBA 4, HBD 1, PSA 64.63, QED 0.58
Compound (SMILES): CN(C)c1ccc(-n2nc(N)c(C(=O)NCc3ccc(C(=O)NO)cc3)n2)cc1
InChIKey: CBWXEJVKFOMOMO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 395.42, ALogP 0.96, HBA 8, HBD 4, PSA 138.4, QED 0.36
Compound (SMILES): O=C1CC2(CN3CCC2CC3)Oc2c1ccc1ccccc21
InChIKey: HFCLZIJGNOFDCH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor in HEK293 cells assessed as calcium mobilisation by Fluo-4 dye based assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 293.37, ALogP 3.27, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccccc2C#N)s1
InChIKey: SSCSZGDYUNPIMS-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 351.39, ALogP 3.04, HBA 7, HBD 1, PSA 100.79, QED 0.78
Compound (SMILES): N#Cc1ccc(N(CCCCCCCCCCSc2ccc(OS(N)(=O)=O)cc2)n2cnnc2)cc1
InChIKey: RFSCOUUMGDGSJA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 528.7, ALogP 4.91, HBA 9, HBD 1, PSA 127.13, QED 0.21
Compound (SMILES): COc1ccc(-c2cc(CC3CCOCC3)nc(N3CCNCC3)c2)cc1
InChIKey: JZTJDKUPEDCVKO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 367.49, ALogP 3.14, HBA 5, HBD 1, PSA 46.62, QED 0.88
Compound (SMILES): O=C(O)CCc1nc2c(Cl)cccc2c(=O)n1CC(=O)NCC1CCCCO1
InChIKey: CEHCIOXIFMBXND-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Binding affinity to N-terminal His-tagged HDAC6 UBD (1109 to 1213 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 10 mins using N-terminal FITC-labeled LRLRGG as substrate by fluorescence polarization assay
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 407.85, ALogP 1.75, HBA 6, HBD 2, PSA 110.52, QED 0.72
Compound (SMILES): Cc1c(/C=C/n2nnnc2CN2CCOC2)cccc1-c1ccccc1
InChIKey: SEUONAWNEXDIHA-ZHACJKMWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Antagonist activity at human PD-1/PD-L1 interaction measured after 1 hr by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 347.42, ALogP 3.07, HBA 6, HBD 0, PSA 56.07, QED 0.71
Compound (SMILES): Cc1ccc(O)cc1-c1nc(C(N)=O)c2[nH]c(=O)n(CCc3ccc(Cl)c(Cl)c3)c2n1
InChIKey: GCIUVXYMBZUSCO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using l-a-phosphatidylinositol sodium salt and l-a-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 458.31, ALogP 3.45, HBA 6, HBD 3, PSA 126.89, QED 0.42
Compound (SMILES): Cc1cc(CN2C(=O)CN(c3ccc(OC(F)(F)F)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: QQTFNQJWRWAZKZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 480.44, ALogP 4.41, HBA 5, HBD 1, PSA 96.38, QED 0.59
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(Cl)ccc1OCCOC)C(=O)C1CCOCC1)C2
InChIKey: LCJCSITXLWGGNQ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 12780 nM (pChEMBL 4.889999866485596)
Descriptors: MW 565.13, ALogP 3.98, HBA 6, HBD 1, PSA 94.17, QED 0.39
Compound (SMILES): CCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CN)cc1
InChIKey: PKTBLMABRWRYOS-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue hTLR7 cells by reporter gene assay
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 365.51, ALogP 4.08, HBA 6, HBD 2, PSA 82.75, QED 0.54
Compound (SMILES): CO[C@H]1C[C@@H](C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C1
InChIKey: PWGCVQUCOPISOA-ATIWLJMLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21(DE3) cells using DABCYL-KTSAVLQSGFRKM-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by FRET assay
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 482.58, ALogP 0.36, HBA 7, HBD 3, PSA 143.14, QED 0.4
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cccc(OCc3ccccc3)c12
InChIKey: HJPAZMJTDPKOLV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using acetylthiocholine iodide as substrate incubated for 20 to 60 mins followed by substrate addition by spectrophotometric Ellman method
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 344.37, ALogP 4.74, HBA 4, HBD 1, PSA 59.67, QED 0.58
Compound (SMILES): CNc1ncc2cc(-c3cc(Br)ccc3Br)c(=O)n(CCCCN)c2n1
InChIKey: FEWQJQIZQOZLRR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of full length NanoLuc fused SIK1 (unknown origin) transfected in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of tracer by NanoBRET assay
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 481.19, ALogP 3.76, HBA 6, HBD 2, PSA 85.83, QED 0.52
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(-c5ccccc5Cl)c(=O)n(C[C@H]5CCCO5)c4n3)c(OC3CCCC3)c2)CC1
InChIKey: AIHPHCPPHHPPQY-AREMUKBSSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 (117 to 389 residues) (unknown origin) expressed in Sf9 cells using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 615.18, ALogP 6.11, HBA 9, HBD 1, PSA 84.75, QED 0.25
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cc(Cl)c([S@@+](C)[O-])cc2OC)s1
InChIKey: AJGOMNNOWHYVBQ-GDLZYMKVSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 452.95, ALogP 3.57, HBA 8, HBD 1, PSA 109.29, QED 0.57
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2OC)=C1C
InChIKey: FZZRNNZRLOPQDH-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 443.93, ALogP 4.33, HBA 5, HBD 0, PSA 65.07, QED 0.57
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2nc3cc(N4CCOCC4)ccc3[nH]2)n1)S(C)(=O)=O
InChIKey: NKPUMZVWYBKZHD-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition of human SRPK1 using GRSRSRSRSR as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase assay
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 494.58, ALogP 2.26, HBA 9, HBD 2, PSA 129.23, QED 0.4
Compound (SMILES): CCS(=O)(=O)Nc1cccc(-n2cnc3ccc(-c4ccc(NC(=O)NCCN(C)C)cc4)cc32)c1
InChIKey: YPLUDHDOHLNKMR-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 506.63, ALogP 4.14, HBA 6, HBD 3, PSA 108.36, QED 0.32
Compound (SMILES): [2H]C([2H])([2H])n1ncc2c(Nc3ccc(C(F)(F)F)nc3)nc(NCC(C)(N)c3ccccc3)nc21
InChIKey: HQMGDAWDSVAUCD-BMSJAHLVSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 442.45, ALogP 3.81, HBA 8, HBD 3, PSA 106.57, QED 0.42
Compound (SMILES): CC(=O)O[C@H]1[C@@H]2C(=O)c3c(C)cc(O)c4c3[C@@]1(COC4=O)C1=C2c2c(C)cc(O)c3c(=O)n(-c4cc(C)ccn4)cc(c23)C1=O
InChIKey: CHWXFJVPMSBXIT-VFVBNVAHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of wild type N-terminal 6 his tagged human PTP1B (1 to 400 residues) expressed in Escherichia coli (Rosetta, DE3) using p-NPP as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by absorbance based analysis
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 604.57, ALogP 3.54, HBA 11, HBD 2, PSA 162.09, QED 0.32
Compound (SMILES): FC(F)(F)c1ccc(-c2nnc(CNC3CCN(Cc4ccccc4)C3)o2)cc1
InChIKey: FKBZPOPRHZPSRO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellmans method
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 402.42, ALogP 4.12, HBA 5, HBD 1, PSA 54.19, QED 0.67
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(-c2ccc3ncn(-c4ccc(NS(=O)(=O)C5CC5)cc4)c3c2)cc1
InChIKey: ACFZFDLAOMCLDU-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 518.64, ALogP 4.28, HBA 6, HBD 3, PSA 108.36, QED 0.31
Compound (SMILES): C#CCC(=O)N(CC#Cc1cccc(C(N)=O)c1)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FWOWIFWGZPHPSY-URHOCTSQSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Binding affinity to full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant preincubated for 30 mins followed by FP probe addition measured after 30 mins by fluorescence polarization competition assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 505.96, ALogP 1.37, HBA 7, HBD 3, PSA 134.57, QED 0.34
Compound (SMILES): Cc1ccccc1C#Cc1ccc([S+]([O-])CC(=O)O)cc1
InChIKey: JGZHMFWAPOOIQZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells by Fluo4-AM dye based intracellular calcium flux assay
Measurement: EC50 = 2004 nM (pChEMBL 5.699999809265137)
Descriptors: MW 298.36, ALogP 2.59, HBA 2, HBD 1, PSA 60.36, QED 0.7
Compound (SMILES): Cc1ccc2oc(-c3cc(-c4ccco4)n(C(C)(C)C)n3)nc2c1
InChIKey: BCNMOBBHAMJULP-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in HEK293 cells assessed as inhibition of UDP-induced IP3 production preincubated for 0.5 hrs followed by UDP stimulation and measured after 12 hrs by ELISA analysis
Measurement: IC50 = 202.22 nM (pChEMBL 6.690000057220459)
Descriptors: MW 321.38, ALogP 5.01, HBA 5, HBD 0, PSA 56.99, QED 0.52
Compound (SMILES): O=C(O)CCCC(=O)N(c1ccc(Cl)cc1)C(C(=O)c1ccc(Cl)cc1)c1ccc(F)cc1Cl
InChIKey: VBRBJRJBWGGVFR-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 522.79, ALogP 7, HBA 3, HBD 1, PSA 74.68, QED 0.31
Compound (SMILES): CNc1nc(=O)c(-c2ccccc2Cl)c2cc(C(F)(F)F)cnn12
InChIKey: OPVSLOCPQSOWAK-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.72, ALogP 3.47, HBA 5, HBD 1, PSA 59.29, QED 0.77
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCCCc2ccc(NC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cc2)cc1Cl
InChIKey: LNCVWFKBGBCJSQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEE as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 618.17, ALogP 7.92, HBA 6, HBD 3, PSA 113.69, QED 0.16
Compound (SMILES): CNc1nc(NCC(N)c2cccc(C#N)c2)nc2c1cnn2C
InChIKey: BRXDUNINYCPAPD-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 322.38, ALogP 1.39, HBA 8, HBD 3, PSA 117.47, QED 0.65
Compound (SMILES): Cl.NCCNC(=O)c1cccc(COc2ccccc2NC(=O)c2cc(Cl)c(Cl)[nH]2)c1
InChIKey: RLKWCDUZQRFLJZ-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 alpha assessed as relaxation of supercoiled plasmid pNO1 DNA incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 447.32, ALogP 3.84, HBA 4, HBD 4, PSA 109.24, QED 0.42
Compound (SMILES): Clc1ccc2c(N3CCCC3)cc[n+](Cc3ccc(SCCSc4ccc(C[n+]5ccc(N6CCCC6)c6ccc(Cl)cc65)cc4)cc3)c2c1.[Br-].[Br-]
InChIKey: CDXCHBLUHFURJF-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human Choline kinase alpha 1 incubated for 10 mins by liquid-scintillation counter analysis
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 737.87, ALogP 10.06, HBA 4, HBD 0, PSA 14.24, QED 0.07
Compound (SMILES): CC(=O)N1CCc2c(C)cccc21
InChIKey: MGGCXUHPYBPBQJ-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 175.23, ALogP 1.9, HBA 1, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): CN(Cc1cccnc1N(C)S(C)(=O)=O)c1ccnc(-c2nc3cc(Cl)ccc3[nH]2)n1
InChIKey: PXPKETFTEJOGJZ-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition of human SRPK1 using GRSRSRSRSR as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 457.95, ALogP 3.1, HBA 7, HBD 1, PSA 107.97, QED 0.47
Compound (SMILES): CC(C)OC(=O)[C@@H](Cc1ncccn1)OC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: UMUQEMHROZVOTF-LJQANCHMSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human PBMC cells assessed as inhibition of ATP/nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 1 hr by ELISA
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 409.49, ALogP 3.57, HBA 6, HBD 1, PSA 90.41, QED 0.73
Compound (SMILES): COc1c(C)cnc(Cn2cc(C#CCCn3cc(C(=O)N4CCN(c5ccc(Nc6ncc7c(C)c(C(C)=O)c(=O)n(C8CCCC8)c7n6)nc5)CC4)nn3)c3c(Cl)nc(N)nc32)c1C
InChIKey: NLVNFJHOCKNBEQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to CM5 sensor chip immobilized human HSP90alpha assessed as dissociation constant by SPR analysis
Measurement: Kd = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 910.44, ALogP 5.6, HBA 18, HBD 2, PSA 222.88, QED 0.09
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc(OC)c1
InChIKey: ZFPDVMOQWQFAOM-NTUHNPAUSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP-2 using Z-Phe-Arg-AMC as substrate pretreated with enzyme for 10 mins followed by susbtrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 305.34, ALogP 3.64, HBA 4, HBD 1, PSA 70.93, QED 0.75
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(F)(CC)c3ccnc(NS(=O)(=O)C4CC4)n3)nc2)n1
InChIKey: VLRORGOUTQHPKN-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 <= 100 nM (pChEMBL 7)
Descriptors: MW 501.54, ALogP 2.84, HBA 9, HBD 2, PSA 148.95, QED 0.43
Compound (SMILES): COc1ccccc1-c1cc(C(=O)NCc2ccc(C(=O)NO)cc2)c(O)cn1
InChIKey: DRDKZFDFLAFTRX-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as a substrate by amplex red/HRP based fluorescence analysis
Measurement: IC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 393.4, ALogP 2.51, HBA 6, HBD 4, PSA 120.78, QED 0.38
Compound (SMILES): C[C@H](NC(=O)Cn1ncc2sccc2c1=O)c1ccc(Cl)cc1
InChIKey: FMKYUPJIVBJONG-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 347.83, ALogP 2.99, HBA 5, HBD 1, PSA 63.99, QED 0.79
Compound (SMILES): CS(=O)(=O)Nc1ccc2[nH]c(C(=O)N3CCC(Nc4nccc(Oc5cccc(C(F)(F)F)c5)n4)CC3)cc2c1
InChIKey: OZSLGAJYCZUZFL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using [2,8-3H]dGTP as substrate by fluorescence based assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 574.59, ALogP 4.86, HBA 7, HBD 3, PSA 129.31, QED 0.29
Compound (SMILES): CC(C)[C@H]1CCCN1c1cc(-c2ccccc2O)nnc1N
InChIKey: FQZVWWGALUEODH-CQSZACIVSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 bromodomain 5 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 298.39, ALogP 3.06, HBA 5, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): CCCCCNc1ccc(-c2cccnc2)cc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: WNIOIENDLUWWSF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by radioligand competition binding assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 417.6, ALogP 6.05, HBA 3, HBD 2, PSA 54.02, QED 0.51
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(NC(=O)Cc2cccc3ccccc23)cn1
InChIKey: LIUOOORWOOGXTR-CCEZHUSRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic p53 (379-382 residues) (RHKK(Ac)AMC) as substrate
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 422.49, ALogP 4.65, HBA 4, HBD 3, PSA 97.11, QED 0.31
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnn(C)c3Cc3ccc(Cl)cc3)cc12
InChIKey: BOEKPVCGEJPQQI-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of His tagged human recombinant CDK8/Cyclin C expressed in baculovirus expression system incubated for 15 mins by FRET-based LanthaScreen binding competition assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 337.81, ALogP 3.91, HBA 4, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(NS(=O)(=O)c1cccs1)C2
InChIKey: XSPWNLMWMBEEBH-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 400.55, ALogP 1.88, HBA 5, HBD 2, PSA 92.34, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)C[C@@]23C[C@@H]4C[C@@H](C[C@@](O)(C4)C2)C3)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: CQWQFVNFRPNLID-DRGWLBTESA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Induction of ubiquitin proteasomal system dependent BLK degradation in human Ramos cells measured after 12 hrs by Western blot analysis
Measurement: EC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 526.64, ALogP 5.02, HBA 7, HBD 5, PSA 142.26, QED 0.27
Compound (SMILES): O=C(c1ccc(-c2cc3cccnc3[nH]2)cc1)N1CCCC1
InChIKey: OPVUJCFSNFINJR-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP substrate incubated for 2 hrs by ADP-Glo kinase function assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 291.35, ALogP 3.47, HBA 2, HBD 1, PSA 48.99, QED 0.79
Compound (SMILES): O=C(Nc1cnccc1-c1ccccc1)c1ccnc(Nc2ccc(Cl)cc2)c1
InChIKey: PKEPHTDOSDZCGK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant N-terminal His6-tagged GSK-3-beta (14 to 306 residues) H355L mutant expressed in baculovirus-infected Sf21 cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 400.87, ALogP 5.79, HBA 4, HBD 2, PSA 66.91, QED 0.44
Compound (SMILES): CC(C)c1cc(S(=O)(=O)N2CC3(CN(C4CCOCC4)C3)C2)n(C)n1
InChIKey: MNFPTYONPVKCRV-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Inhibition of EBP in HEK293T cells using zymosterol-d5 as substrate preincubated for 30 mins followed by substrate addition and measured after 4 hrs by LC-MS analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 368.5, ALogP 1.03, HBA 6, HBD 0, PSA 67.67, QED 0.79
Compound (SMILES): COc1cccc2c3c(oc12)CN(CCCCOc1ccc2c(c1)NC(=O)CC2)CC3
InChIKey: UCGXXGOWEGSYJJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 420.51, ALogP 4.54, HBA 5, HBD 1, PSA 63.94, QED 0.57