lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCCCC#N)CCCC3)cc(O)c2[C@@H]2C[C@H](CO)CC[C@H]21
InChIKey: KLBPFBHIAMXJAI-GMKZXUHWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse CB2 expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 453.67, ALogP 7.12, HBA 4, HBD 2, PSA 73.48, QED 0.39
Compound (SMILES): CCCCCCCCOC(=O)NS(=O)(=O)Nc1cccc(-c2cc3ccccc3[nH]2)c1
InChIKey: LKGGPLHYSWLQPL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibition of wild type rabbit N-terminal His-tagged ALOX15 expressed in Escherichia coli using arachidonic acid as substrate by spectrophotometric assay
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 443.57, ALogP 5.58, HBA 4, HBD 3, PSA 100.29, QED 0.34
Compound (SMILES): CC(CO)Nc1cc(C(C)Sc2nncn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1
InChIKey: YUEYUIOKLGZTPK-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 1001 nM (pChEMBL 6)
Descriptors: MW 492.53, ALogP 4.04, HBA 8, HBD 2, PSA 96.17, QED 0.48
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc([C@@H](C)N4CC[C@H](F)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: NXWFOFGFIDGMDO-HLIPFELVSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd < 100 nM (pChEMBL 7)
Descriptors: MW 515.56, ALogP 5.45, HBA 5, HBD 0, PSA 54.26, QED 0.41
Compound (SMILES): Cc1nc2cc(C(C)Sc3nncn3C)cc(N)c2o1
InChIKey: RUCPKCPJIKWYEE-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 289.36, ALogP 2.7, HBA 7, HBD 1, PSA 82.76, QED 0.59
Compound (SMILES): N#Cc1cccc(NC(=O)NCc2ccc(/C(=N/O)Nc3cccc(Br)c3)s2)c1
InChIKey: GZAWQDKZZYRIME-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 24 hrs by colorimetric reagent based assay
Measurement: EC50 = 65.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 470.35, ALogP 4.95, HBA 5, HBD 4, PSA 109.54, QED 0.18
Compound (SMILES): Cn1ccc(-c2cn(-c3cncc(COc4ccc5cnc(N6CCC6)nc5c4)c3)c3ncnc(N)c23)n1
InChIKey: QIHMSZXYSGIFPC-UHFFFAOYSA-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 504.56, ALogP 3.53, HBA 11, HBD 1, PSA 125.69, QED 0.36
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1ccc(-c2cc(C)c(O)c(C)c2)o1
InChIKey: HBJHIBFARBKTMT-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ measured after 20 mins by HPLC method
Measurement: IC50 = 3155 nM (pChEMBL 5.5)
Descriptors: MW 335.4, ALogP 4.85, HBA 3, HBD 1, PSA 53.68, QED 0.74
Compound (SMILES): Cc1cccc(S(=O)(=O)CC2CCN(CCCc3noc4cc(F)ccc34)C2)c1
InChIKey: SYVDJXDQBYVOLF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 416.52, ALogP 4, HBA 5, HBD 0, PSA 63.41, QED 0.58
Compound (SMILES): CC(=O)c1c(-c2ccc(O)cn2)oc2ccc(O)c(CN3CCCC3)c12
InChIKey: QPAVKZPMZMIFLQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG ion channel by Q patch-clamp method
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 352.39, ALogP 3.7, HBA 6, HBD 2, PSA 86.8, QED 0.7
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccoc6)CC5)cc4)CC3)c2c1
InChIKey: FBKQEIXRJCOJFR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of BuChE in mouse serum using butyrylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 2731 nM (pChEMBL 5.559999942779541)
Descriptors: MW 577.77, ALogP 6.65, HBA 6, HBD 1, PSA 79.51, QED 0.15
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccc(C(F)(F)F)cc3)nc12
InChIKey: PDKGKUQPFXZOAZ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 2035 nM (pChEMBL 5.690000057220459)
Descriptors: MW 375.4, ALogP 4.43, HBA 5, HBD 2, PSA 76.72, QED 0.62
Compound (SMILES): O=Cc1ccc2c(n1)N(C(=O)Nc1cc(NC3CCCC3)c(C#Cc3ccccn3)cn1)CCC2
InChIKey: ZTXVXYNNPMYKHW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 = 108.4 nM (pChEMBL 6.960000038146973)
Descriptors: MW 466.55, ALogP 4.42, HBA 6, HBD 2, PSA 100.11, QED 0.44
Compound (SMILES): COC1=C(Cc2ccc(-c3cn(C)cc(C(=O)O)c3=O)s2)C(=O)N(c2ccc3ccccc3c2)C1
InChIKey: ZIPDAVWUASGEPT-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP (unknown origin)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 486.55, ALogP 4.46, HBA 6, HBD 1, PSA 88.84, QED 0.43
Compound (SMILES): O=C(NCCNS(=O)(=O)c1cc(-c2ccccc2Oc2ccc(O)c(O)c2)cs1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: GKKQHNVETDYPOL-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to full length human Bcl-2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed by 5-FAM-QEDIIIINIARHLAQVGDSMD-RSIPPG tracer addition and measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 661.6, ALogP 6.76, HBA 7, HBD 5, PSA 136.99, QED 0.08
Compound (SMILES): C=CCc1cn([C@@H]2O[C@H](COc3ccc4ccc(NC)nc4c3)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: HFPAIYWAULVIGY-FGSUIDRYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 462.51, ALogP 2.03, HBA 10, HBD 4, PSA 140.57, QED 0.3
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cc(F)c(OC)c(Cl)c1
InChIKey: PKQRPCRLIZVQTF-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 552.02, ALogP 2.41, HBA 7, HBD 1, PSA 97.41, QED 0.53
Compound (SMILES): CC(=O)Nc1ccnc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)c1
InChIKey: OIHVMSQPIZRQMT-LBPRGKRZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 396.48, ALogP 3.27, HBA 7, HBD 2, PSA 101.8, QED 0.62
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(S)O[C@H]4C[C@H](Oc5ccncn5)C[C@@H]4COP(=O)(S)O[C@@H]2[C@@H]3OCC(F)(F)F)c(=O)[nH]1
InChIKey: JPJLZIKQFHEQOK-CZQZYHMKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING R232 mutant transfected in HEK293T cells co-expressing ISRE Nano-Luc incubated for 30 mins in presence of digitonin by luciferase reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 731.57, ALogP 3.09, HBA 16, HBD 4, PSA 214.12, QED 0.22
Compound (SMILES): COc1ccc(OC)c(-c2nc(SCC(=O)c3ccccc3)nc(Nc3ccc(S(N)(=O)=O)cc3)c2C#N)c1
InChIKey: IXTMPOJLWTVNJU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 561.65, ALogP 4.4, HBA 10, HBD 2, PSA 157.29, QED 0.16
Compound (SMILES): CC(C)Oc1ccc(F)c(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c1
InChIKey: OUCDNSRNVVOKPA-RUZDIDTESA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length N-terminal GST tagged human CDK2(1 to 298 residues)/CyclinA2 (1 to 432 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 120 mins by EZ reader method
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 438.55, ALogP 4.85, HBA 6, HBD 2, PSA 70.51, QED 0.57
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-NCFDXLCNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse kappa opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 463.58, ALogP 2.4, HBA 5, HBD 4, PSA 97.82, QED 0.53
Compound (SMILES): CCC(CC)C(=O)OCO[P@@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O[P@](=O)(OCOC(=O)C(CC)CC)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIKey: PODJJDFZEXASEU-FIDMBHLCSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of wild-type human STING expressed in HEK293T cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation measured after 7 hrs by luciferase reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 918.74, ALogP 4.24, HBA 24, HBD 2, PSA 299.82, QED 0.1
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(C3(O)COC3)cc(C(F)(F)F)n2)c1
InChIKey: JRGOTCSPPUSINK-CYBMUJFWSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 461.44, ALogP 3.05, HBA 7, HBD 2, PSA 102.16, QED 0.59
Compound (SMILES): CC(C)c1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cc1C#N
InChIKey: MOXBYMQBYZTOJA-AREMUKBSSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length N-terminal GST tagged human CDK2(1 to 298 residues)/CyclinA2 (1 to 432 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 120 mins by EZ reader method
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 447.56, ALogP 5.06, HBA 6, HBD 2, PSA 85.07, QED 0.57
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(CN4CCC(F)(F)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: GZDRGWUQGIQZIK-MRXNPFEDSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd < 100 nM (pChEMBL 7)
Descriptors: MW 519.52, ALogP 5.18, HBA 5, HBD 0, PSA 54.26, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: KTXAEFBBMKNZQD-FGTNARQOSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Agonist activity at human C5aR1 expressed in CHO cells assessed as induction of ERK1/2 phosphorylation at Thr202/Tyr204 residues incubated for 10 mins by AlphaLISA assay
Measurement: EC50 = 359.75 nM (pChEMBL 6.440000057220459)
Descriptors: MW 873.07, ALogP -1.96, HBA 11, HBD 12, PSA 346.15, QED 0.03
Compound (SMILES): CCCCOc1cc(C(=O)Nc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)c2ccccc2n1
InChIKey: RTKBIHCZDFXHLC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 2 group E member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y466
Assay: Agonist activity at human Gal4-fused TLX LBD expressed in human HEK293T cells coexpressing Gal4-VP16 assessed as repressor activity of receptor by measuring decrease in reporter activity measured after 14 hrs by Dual-Glo Luciferase assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 468.48, ALogP 6.18, HBA 5, HBD 1, PSA 69.04, QED 0.33
Compound (SMILES): C/C(N)=N/C(=N/S(=O)(=O)N1CCOCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: LXRNYIQOWFBVSK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]- CP55940 from human CB2R expressed in CHO-K1 cells membrane by Cheng-Prusoff equation analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 489, ALogP 2.45, HBA 4, HBD 1, PSA 112.95, QED 0.52
Compound (SMILES): CC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4cc(Cl)ccc4C)n(Cc4ccco4)c(=O)c23)C1
InChIKey: WZPMLZHTAAYDCQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD2 (unknown origin) incubated for 6 hrs by HTRF method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 543.07, ALogP 4.7, HBA 8, HBD 1, PSA 97.44, QED 0.28
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(C2=CC(=O)CC2)C3=O)ccc2c1COC2=O
InChIKey: OKLZGZLAIKNUEF-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK-293 cells by voltage clamp electrophysiology assay
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 424.5, ALogP 2.26, HBA 6, HBD 1, PSA 87.15, QED 0.75
Compound (SMILES): C/C=C/CN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)C[C@H]1C
InChIKey: IMVSOTHSTUMFCM-REMYHPOOSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 450.51, ALogP 2.6, HBA 5, HBD 1, PSA 78.41, QED 0.61
Compound (SMILES): C=CCOc1ccc(C[C@H](NC(=O)[C@H](Cc2cccc(OCC=C)c2)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)cc1
InChIKey: BONKRSIPIQDBOH-ZBLUHYOBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-Diprenorphine from kappa opiod receptor (unknown origin) expressed in CHO cells incubated for 90 mins in presence of peptidase inhibitors
Measurement: Ki = 41.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 1647.01
Compound (SMILES): O=C(NO)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: ADPLAAPGYKOMIV-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length human HDAC11 using FAM-labeled acetylated peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 486.42, ALogP 3.89, HBA 4, HBD 2, PSA 86.71, QED 0.17
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H]2NC(=O)[C@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)CSCS2
InChIKey: BZGYSFMJVCMPRM-LUZRJMTQSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15822
Assay: Inhibition of human alpha2beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1690.67
Compound (SMILES): CC(C)c1ccnc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2C[C@H]2CC[C@H](C)CC2)c1
InChIKey: HVEKUPRTCOLYET-GUDVDZBRSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: FRET Assay: An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with residues 17 to 125 (containing p53 binding surface, Science (1994) 265, 346-355), with N-terminal His and Thioredoxin tag was generated in pET32a expression vector and expressed in E. coli strain BL21(DE3)Rosetta. Protein was purified using Ni-affinity chromatography, followed by size exclusion chromatography using Superdex 75 26/60 column. To assess inhibition of p53 binding to HDM2, a FITC labeled 8-mer peptide (sequence: Ac-Phe-Arg-Dpr-Ac6c-(6-Br)Trp-Glu-Glu-Leu-NH2; Anal Biochem. 2004 Aug. 1; 331(1):138-46) with strong affinity towards p53 binding pocket of HDM2 was used. The HDM2 assay buffer contained 1× Phosphate Buffered Saline (Invitrogen, Cat#14190), 0.01% BSA (Jackson ImmunoResearch, Cat#001-000-162), 0.01% Tween-20. In the 1× assay buffer recombinant HDM2 protein, peptide and Lumi4-Tb Cryptate-conjugate mouse anti-6×His antibody (cisbio, Cat# Tb61HISTLB) were added and transferred to ProxiPlate PLUS (PerkinElmer, Cat#6008269), containing compounds so that final DMSO concentration is 0.1%. Final concentrations of reagents in the assay wells are 0.5 nM HDM2, 0.25 nM anti HIS (Tb label) antibody and 3 nM peptide. After two hour incubation at room temperature in a humidified chamber plates were read on EnVision plate reader with the following settings: excitation: UV, 340 nM, two emission filters: 520 nm and 495 nm respectively. Ratio of em520/em495 was used to calculate % inhibition and to obtain IC50 with 4-parameter logistic equation.
Measurement: IC50 = 2.548 nM (pChEMBL 8.59000015258789)
Descriptors: MW 490.65, ALogP 6.14, HBA 7, HBD 2, PSA 105.82, QED 0.39
Compound (SMILES): Cc1cc(Cn2ncn(-c3ccc(S(C)(=O)=O)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: SVCDFQBGIFGUEG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta (unknown origin)
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 459.52, ALogP 2.34, HBA 8, HBD 1, PSA 120.49, QED 0.58
Compound (SMILES): COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(-c2nnn(-c3ccc(CCN4CCc5ccc(-n6ccnc6)cc5C4)cc3)n2)cc1OC
InChIKey: FEBMJDUYFJOCCF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of wild type human P-gp in human MES-SA/Dx5 cells incubated for 3 days by MTT assay
Measurement: IC50 > 1280 nM (pChEMBL 5.89300012588501)
Descriptors: MW 694.75, ALogP 5.49, HBA 12, HBD 1, PSA 142.43, QED 0.2
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(C(=O)N3CCCCC3)c(-c3ccccc3)cc2=O)CC1
InChIKey: HYWCUGKNNQOOSO-RUZDIDTESA-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 6.300000190734863)
Descriptors: MW 547.74, ALogP 5.1, HBA 5, HBD 1, PSA 82.85, QED 0.52
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3cncnc3)nn2)[C@H]1O
InChIKey: XWDMEBQLOHVEDO-COQUQQDQSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of biotin-asialofetuin binding to mouse Gal3 measured after 90 mins by HTRF competition assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 653.07, ALogP 1.29, HBA 15, HBD 3, PSA 175.58, QED 0.23
Compound (SMILES): CC1(C)CN(C(=O)c2c[nH]nc2C2CCCCC2)CCC1(O)Cn1cnc(-c2ccccc2F)cc1=O
InChIKey: XTZBOEOITDXOFE-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 507.61, ALogP 4.12, HBA 6, HBD 2, PSA 104.11, QED 0.54
Compound (SMILES): CCN(CC)C(=O)c1cncc(-c2cccc(C(=O)N[C@@H](C)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)c1
InChIKey: ZJOODAFPLSLHSN-INIZCTEOSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 86010 nM (pChEMBL 4.070000171661377)
Descriptors: MW 546.98, ALogP 5.66, HBA 4, HBD 2, PSA 91.4, QED 0.38
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCCCN=[N+]=[N-])CCCC3)cc(O)c2[C@@H]2C[C@H](CO)CC[C@H]21
InChIKey: OHLWVOXZENUVRX-YMPZKCBVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse CB2 expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 469.67, ALogP 7.52, HBA 4, HBD 2, PSA 98.45, QED 0.16
Compound (SMILES): NCCNc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIKey: VWUNQWRJOLMIGW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta by TR-FRET based Adapta assay
Measurement: IC50 = 2117 nM (pChEMBL 5.670000076293945)
Descriptors: MW 390.4, ALogP 1.36, HBA 9, HBD 2, PSA 107.01, QED 0.65
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cccc2oc(C)nc12
InChIKey: QYHLNHDLALHEHR-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 524.6, ALogP 2.05, HBA 8, HBD 1, PSA 114.21, QED 0.49
Compound (SMILES): CS(=O)(=O)Cc1ccc(CNC(=O)c2ccc3c(ccn3Cc3cccc(F)c3)c2)c(C(F)(F)F)c1
InChIKey: XGKIWPKRSVMKBA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at GAL4-tagged human PPARgamma LBD expressed in HEK293T cells incubated for 12 to 14 hrs by dual-Glo luciferase assay
Measurement: EC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 518.53, ALogP 5.32, HBA 4, HBD 1, PSA 68.17, QED 0.34
Compound (SMILES): CC(=O)N1CCN(c2ccc3cnc(C(=O)Nc4cccc([C@H](C)Cc5nncn5C)c4)cc3c2)CC1.O=C(O)C(F)(F)F
InChIKey: DUJZMADKQQIZGN-FSRHSHDFSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 497.6, ALogP 3.63, HBA 7, HBD 1, PSA 96.25, QED 0.44
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)CCc3ccccn3)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
InChIKey: ZHBHQVFZEHBCQK-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 677.83, ALogP 6.02, HBA 7, HBD 3, PSA 129.73, QED 0.12
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: HJMAXNXTRYYRCZ-QPVXHZIJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human melanocortin receptor 3 expressed in human T-REx-293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 4.074 nM (pChEMBL 8.390000343322754)
Descriptors: MW 1812.13
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIKey: SREGSGWKZFYIDY-UHFFFAOYSA-N
Target: Sodium channel protein type 7 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q01118
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 1 hr in presence of veratridine by sodium influx assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 543.44, ALogP 4.63, HBA 5, HBD 1, PSA 92.78, QED 0.55
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1CCCC(F)(F)F
InChIKey: LQSUUCXGVOHOFM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (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 = 1407 nM (pChEMBL 5.849999904632568)
Descriptors: MW 350.35, ALogP 3.31, HBA 6, HBD 2, PSA 95.64, QED 0.75
Compound (SMILES): N#Cc1cccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)c1
InChIKey: RTUISXSZWCJACT-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of GSPT1 degradation in human GripTite 293 MSR cells assessed as reduction in GSPT1 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): CO[C@H]1C[C@H]2C(=C[C@@H]1OC(=O)c1ccc(C)cc1)[C@H]1CN2Cc2cc3c(cc21)OCO3
InChIKey: AXULBAOLCICQBA-CIEVZJJWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine chloride as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.48, ALogP 3.58, HBA 6, HBD 0, PSA 57.23, QED 0.56
Compound (SMILES): Cc1ccc2c(c1)Sc1cc(C)ccc1C2NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: OKFSUZNKRZBHKX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 430.45, ALogP 4.99, HBA 3, HBD 2, PSA 61.96, QED 0.6
Compound (SMILES): COc1cc2ncnc(NCCc3ccc(NC(=O)Nc4ccccc4)cc3)c2cc1OC
InChIKey: AJMTUUMTBJOKEW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged AURA Ser123 to 401 residues) (unknown origin) expressed in Sf9 insect cells using tetra-LLRASLG peptide as substrate incubated for 90 mins in presence of ATP
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 443.51, ALogP 4.95, HBA 6, HBD 3, PSA 97.4, QED 0.36
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3cc(OC)ccc3[nH]2)cc1
InChIKey: FAOLANZJIDREED-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 4.66 nM (pChEMBL 8.329999923706055)
Descriptors: MW 380.45, ALogP 2.75, HBA 4, HBD 4, PSA 95.25, QED 0.36
Compound (SMILES): CC1(C(=O)N2CCC(O)(Cn3cnc(-c4ccccc4F)cc3=O)CC2)CCCCC1
InChIKey: MOBKSZVJLHMPHY-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 427.52, ALogP 3.37, HBA 5, HBD 1, PSA 75.43, QED 0.81
Compound (SMILES): CCN1CCN(CCCn2cnc3c(N4CCN(C(=O)C5CCCC5)CC4)nc(NCc4ccc(N(CC)CC)cc4)nc32)CC1
InChIKey: UWPOIKRXSJEJCM-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue-HTLR7 cells assessed as inhibition of CL264-induced NFkappaB activation measured after overnight incubation by SEAP-based spectrophotometry assay
Measurement: IC50 = 9790 nM (pChEMBL 5.010000228881836)
Descriptors: MW 630.89, ALogP 4.15, HBA 10, HBD 1, PSA 88.9, QED 0.3
Compound (SMILES): Cn1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](COc4ccc5ccc(N6CC(N)C6)nc5c4)O3)c3ncnc(N)c23)n1
InChIKey: AUVHEKDGAXGWES-WMTXJRDZSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 527.59, ALogP 1.84, HBA 12, HBD 3, PSA 155.39, QED 0.3
Compound (SMILES): O=C(CCCNC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)Nc1ccc2c(c1)C(=Cc1cccs1)C(=O)N2
InChIKey: UQXYMWSKHOCOJF-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibitory Activity Assay: Factor IX is a key component of the plasma system that forms a fibrin clot at a site of vascular injury. The activity of Factor IXa is measured by monitoring the cleavage of the fluorescent peptide, CH3SO2-D-CHG-Gly-Arg-AFC.AcOH (CHG is cyclohexyl-glycine and AFC is trifluoro aminomethyl coumarin). Factor IXa cleaves the amide bond between Arg and AFC, thereby releasing the AFC fluorophore. The free AFC can be detected with a fluorescence detector at an excitation wavelength of 405 nM and emission wavelength of 510 nM.
Measurement: IC50 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 574.61, ALogP 4.88, HBA 6, HBD 3, PSA 109.3, QED 0.2
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(C(=O)N(C)C)c(-c3ccccc3CO)cc2=O)C2(CCCC2)C1
InChIKey: KURCFCBGQHCEHG-SUYFMZKJSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 591.79, ALogP 4.84, HBA 6, HBD 2, PSA 103.08, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(-n2ncc3c2/C(=C/CNC(=O)NS(=O)(=O)c2cc(Cl)c(Cl)s2)CCC3)cc1
InChIKey: VTPAQTPYSJWCDM-UKTHLTGXSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO-K1 cells assessed as reduction in sulprostone induced inhibition of forskolin stimulated cAMP production incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 575.52, ALogP 4.05, HBA 8, HBD 2, PSA 127.23, QED 0.46
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cc(C(=O)N3CCCCC3)c(-c3ccccc3)cc2=O)CC1)c1ccccc1
InChIKey: DSQCYHNINZHRRP-RUZDIDTESA-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 6.300000190734863)
Descriptors: MW 541.69, ALogP 4.69, HBA 5, HBD 1, PSA 82.85, QED 0.47
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(S(=O)(=O)Nc4ccccc4)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: ZCRLGLTZPXORIX-HNNXBMFYSA-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 510.64, ALogP 4.63, HBA 6, HBD 2, PSA 108.47, QED 0.48
Compound (SMILES): CC(C)S(=O)(=O)Nc1ccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c(Cl)c1
InChIKey: DEDSYKQSMZFCKD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluoresence-based assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 422.98, ALogP 4.72, HBA 3, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): CC(C)C[C@](C)(N)COc1ncc(-c2ccnc(Cl)c2)cc1C(F)F
InChIKey: ZCHJRHXGHGSPDX-SFHVURJKSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of AKK1 in HEK293F cells assessed as reduction in phospho mu2 formation incubated for 3 hrs by Western blot analysis
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 369.84, ALogP 4.88, HBA 4, HBD 1, PSA 61.03, QED 0.71
Compound (SMILES): COc1ccc2c(c1)C(NC(=O)c1ccc(C(F)(F)F)[nH]c1=O)c1ccccc1-2
InChIKey: AAOJXTPOZDPGFZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 400.36, ALogP 3.9, HBA 3, HBD 2, PSA 71.19, QED 0.7
Compound (SMILES): CNS(=O)(=O)c1cc(-c2sc(Nc3cccc(N4CC[C@@H](O)C4=O)n3)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: UCWFGTHMIDAVDE-HNAYVOBHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in C5a-stimulated mouse RAW 264 cells assessed as inhibition of AKT phosphorylation at Ser473 residue Pretreated for 15 mins followed by C5a stimulation measured after 3 mins by HTRF assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 582.71, ALogP 3.02, HBA 9, HBD 3, PSA 144.83, QED 0.37
Compound (SMILES): COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCN3CCN(C)S3(=O)=O)n2)c1
InChIKey: WFTAGVVIUQANFH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 1.51 nM (pChEMBL 8.819999694824219)
Descriptors: MW 485.6, ALogP 2.43, HBA 9, HBD 1, PSA 104.96, QED 0.43
Compound (SMILES): COc1ccsc1CNCC[C@@]1(c2ccccn2)CCO[C@]2(CCOC2)C1
InChIKey: ILILGGPBJCSIFA-NHCUHLMSSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04799
Assay: Inhibition for Cytochrome P450 Isoenzymes: To test the inhibitory effects of the compounds of the present disclosure on different isoforms of human cytochrome P450 isoenzymes
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.53, ALogP 3.54, HBA 6, HBD 1, PSA 52.61, QED 0.74
Compound (SMILES): O/N=C(\Nc1ccc(F)c(Cl)c1)c1ccc(Cl)cn1
InChIKey: NZPKPQLSRJDJRR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 24 hrs by colorimetric reagent based assay
Measurement: EC50 = 727 nM (pChEMBL 6.139999866485596)
Descriptors: MW 300.12, ALogP 3.78, HBA 3, HBD 2, PSA 57.51, QED 0.38
Compound (SMILES): CCC(=O)N(CC(C)N1CCC(Cc2ccccc2)CC1)c1ccc(OC)cc1
InChIKey: BUJGTPKYUIQBLY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Sprague-Dawley rat brain membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 394.56, ALogP 4.78, HBA 3, HBD 0, PSA 32.78, QED 0.65
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(N5CCOCC5)c(C#N)cc4F)cc3n2)CC1
InChIKey: ODDUUXAHBDCKIJ-HHHXNRCGSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length N-terminal GST tagged human CDK2(1 to 298 residues)/CyclinA2 (1 to 432 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 120 mins by EZ reader method
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 490.58, ALogP 3.77, HBA 8, HBD 2, PSA 97.54, QED 0.56
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3c(N)ncnc32)CC1
InChIKey: GTVVGKPRDJCRGQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 (458 to 768 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 555.53, ALogP 4.61, HBA 7, HBD 1, PSA 93.17, QED 0.25
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(Nc3cnc(C(=O)O)s3)cc2F)N1CC(C)(C)F
InChIKey: CQQRNRUURFSUDJ-JCQPUDPBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of degradation of ERalpha in human MCF7 cells incubated for 4 hrs in presence of anti-ERalpha rabbit monoclonal antibodies measured after 4 hrs by immunofluorescent staining based assay
Measurement: EC50 = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 514.57, ALogP 6.43, HBA 5, HBD 3, PSA 81.25, QED 0.28
Compound (SMILES): O=C(NCCc1cccc(F)c1)Nc1ccc(Cl)cc1
InChIKey: KAUSKGQWURVSHB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity against human CB1 receptor expressed in HEK293 cells membrane measured after 60 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 292.74, ALogP 3.84, HBA 1, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(C3CCCCC3)nn2)[C@H]1O
InChIKey: KYUWWJKKGSQBSZ-XBSVYHDWSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of biotin-asialofetuin binding to mouse Gal3 measured after 90 mins by HTRF competition assay
Measurement: IC50 = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 640.68, ALogP 2.37, HBA 13, HBD 3, PSA 149.8, QED 0.31
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3CC[C@](C)(O)C3)ccn2)c1
InChIKey: LFHBXQRTSFHMCM-GYCJOSAFSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 1001 nM (pChEMBL 6)
Descriptors: MW 448.53, ALogP 2.41, HBA 7, HBD 2, PSA 113.24, QED 0.6
Compound (SMILES): Cc1nnn(C2CCN(CCN(C)C)CC2)c1-c1cccc(Oc2cc(Br)ccc2Br)n1
InChIKey: RSOZHLZHAXOEGJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (unknown origin) by fluorescence anisotropy method
Measurement: IC50 = 856 nM (pChEMBL 6.070000171661377)
Descriptors: MW 564.33, ALogP 5.16, HBA 7, HBD 0, PSA 59.31, QED 0.4
Compound (SMILES): O=C(CO)N1C[C@H]2[C@H]3O[C@]4(Nc5ccc(Cl)cc53)c3ccc(Cl)c(Cl)c3N[C@]24C1
InChIKey: PZTOYRAOYAZFMD-KEHCIXGTSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q8C6L5
Assay: Inhibition of mouse cGAS expressed in RAW-Lucia ISG transfected with HT-DNA assessed as suppression of lipofectamine 2000:ds-DNA complex induced activation of cGAS incubated for 1 hr by Quanti-luc reagent based assay
Measurement: IC50 = 37600 nM (pChEMBL 4.420000076293945)
Descriptors: MW 452.73, ALogP 3.61, HBA 5, HBD 3, PSA 73.83, QED 0.62
Compound (SMILES): Cc1cc(NCCN(C)CCCc2ccccc2)c2ccc(OCc3cncc(-n4ccc5c(N)ncnc54)c3)cc2n1
InChIKey: NOCGLNUOZIWOOQ-UHFFFAOYSA-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 572.72, ALogP 5.81, HBA 9, HBD 2, PSA 107.01, QED 0.19
Compound (SMILES): O=C(NO)c1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: VYFPACOFYPKCOH-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length human HDAC11 using FAM-labeled acetylated peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 504.41, ALogP 4.03, HBA 4, HBD 2, PSA 86.71, QED 0.17
Compound (SMILES): Cc1nc(C)c(S(=O)(=O)NC(=O)NC/C=C2\CCCc3cnn(Cc4ccc(Cl)cc4Cl)c32)s1
InChIKey: SAJKZGWBQROAKJ-OVCLIPMQSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO-K1 cells assessed as reduction in sulprostone induced inhibition of forskolin stimulated cAMP production incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 540.5, ALogP 4.72, HBA 7, HBD 2, PSA 105.98, QED 0.47
Compound (SMILES): C[C@@H]1CCCN1c1c(C(N)=O)c2c(N)ncnc2n1C
InChIKey: UUCAXNFJUZAYAM-SSDOTTSWSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Binding affinity to human GST tagged truncated LRRK2 G2019S mutant incubated for 2 hrs by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 274.33, ALogP 0.64, HBA 6, HBD 2, PSA 103.06, QED 0.84
Compound (SMILES): CC(C)CCS(=O)(=O)N1CC=C(c2ccc3cc(O)c(N4CC(=O)NS4(=O)=O)c(F)c3c2)C1
InChIKey: UUCICFGUQUGUBQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTPN1 (unknown origin) by Mobility shift assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 497.57, ALogP 1.94, HBA 6, HBD 2, PSA 124.09, QED 0.63
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2CO)cc1
InChIKey: NBXJRHJDXBVLRO-INIZCTEOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity human BRD4 BD2 incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 443.45, ALogP 3.49, HBA 4, HBD 3, PSA 98.74, QED 0.66
Compound (SMILES): Cc1nocc1-c1cc(C(N)=O)c2c(c1)c1ccc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)cc1n2CC1CC1
InChIKey: WYGFPBKKGYQLRD-IYBDPMFKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 (1 to 477 residues) measured after 60 mins by TR-FRET assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 486.57, ALogP 4.52, HBA 6, HBD 1, PSA 103.59, QED 0.45
Compound (SMILES): C[C@@H](CN1CCC2(CC1)NC(=O)Nc1ccccc12)NC(=O)c1ccc(F)cc1
InChIKey: ZFTHKCSBZRGVPP-HNNXBMFYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of PLD2 (unknown origin) expressed in human HEK cells by immunoprecipitation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.47, ALogP 3.07, HBA 3, HBD 3, PSA 73.47, QED 0.74
Compound (SMILES): Oc1ccccc1C1=NNC(c2ccccc2F)C1
InChIKey: XMDMAAGFWYQMJD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 6.08 nM (pChEMBL 8.220000267028809)
Descriptors: MW 256.28, ALogP 2.97, HBA 3, HBD 2, PSA 44.62, QED 0.87
Compound (SMILES): C[C@@H]1C[C@@H](C(N)=O)N(Cc2ccc(OCc3cccc(F)c3)cc2)C1
InChIKey: VGHJWAMLODRXST-KUHUBIRLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in Sf9 cells preincubated for 15 min followed by addition of benzylamine and measured after 60 min by Luminex assay
Measurement: IC50 = 2176 nM (pChEMBL 5.659999847412109)
Descriptors: MW 342.41, ALogP 3.1, HBA 3, HBD 1, PSA 55.56, QED 0.88
Compound (SMILES): CN(CCc1ccc(C(=O)NO)cc1)c1nc(N)n2nc(-c3ccco3)nc2n1
InChIKey: IOMJKXFMIZAAME-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (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 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 394.4, ALogP 1.16, HBA 10, HBD 3, PSA 147.7, QED 0.32