lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](NCC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1)C(=O)N(C)C
InChIKey: MXDSGYFUHKGNKE-VQCLRJIVSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.49, ALogP 4.81, HBA 2, HBD 2, PSA 48.13, QED 0.59
Compound (SMILES): NCCNc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIKey: VWUNQWRJOLMIGW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by TR-FRET based Adapta assay
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
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 = 1 nM (pChEMBL 9)
Descriptors: MW 524.6, ALogP 2.05, HBA 8, HBD 1, PSA 114.21, QED 0.49
Compound (SMILES): CCC(C(=O)Nc1ccc(-c2cccnc2)cn1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: JGTPAYSMILQONM-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 438.51, ALogP 2.97, HBA 7, HBD 2, PSA 126.83, QED 0.55
Compound (SMILES): CCOc1cc(NC(=O)/C(C#N)=C(/C)O)c(F)cc1C(=O)Nc1c(Cl)cccc1Cl
InChIKey: GLLDMMUKZBEJMW-BENRWUELSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate preincubated for 30 mins followed by substrate addition by DCIP based microplate reader analysis
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 452.27, ALogP 5.08, HBA 5, HBD 3, PSA 111.45, QED 0.32
Compound (SMILES): CS(=O)(=O)Cc1ccc(CNC(=O)c2ccc3c(ccn3Cc3cccc(F)c3)c2)c(C(F)(F)F)c1
InChIKey: XGKIWPKRSVMKBA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated for 30 to 45 mins followed by substrate addition and measured after 30 to 45 mins by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 518.53, ALogP 5.32, HBA 4, HBD 1, PSA 68.17, QED 0.34
Compound (SMILES): O=C([C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)N1CCCC(CCO)C1
InChIKey: AIHCFBIIDQTCFS-DNLFPKPLSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.51, ALogP 5.37, HBA 2, HBD 2, PSA 56.33, QED 0.54
Compound (SMILES): CCN1CCN(C(=O)CC[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)C(=O)Nc2ccc(C(=O)O)cc2)CC1
InChIKey: BDGPCEOYAHYVAJ-ZIGLLSCRSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of coagulation factor XIa (unknown origin) assessed as chromogenic substrate hydrolysis using CS-21(66) as substrate incubated for 1 hr by spectrophotometer based microplate reader method
Measurement: IC50 = 89.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 595.06, ALogP 2.09, HBA 9, HBD 3, PSA 162.65, QED 0.28
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: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 497.6, ALogP 3.63, HBA 7, HBD 1, PSA 96.25, QED 0.44
Compound (SMILES): CCCNCCC(=O)Nc1c(C)[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)Nc4cc(C(C)(C)C)on4)ccc32)c1C
InChIKey: WITREMUKDRSQSQ-ZHZULCJRSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 547.66, ALogP 5.38, HBA 6, HBD 6, PSA 153.18, QED 0.16
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2Nc2cccc(Cl)c2C)cc1OC
InChIKey: FIRSADZWNMOOCD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 92640 nM (pChEMBL 4.03000020980835)
Descriptors: MW 396.87, ALogP 5.66, HBA 4, HBD 2, PSA 59.59, QED 0.56
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/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 677.83, ALogP 6.02, HBA 7, HBD 3, PSA 129.73, QED 0.12
Compound (SMILES): CC(N)(C(=O)NC(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)C(F)(F)F
InChIKey: XEJFCWCMVQOEOY-GCEPXUMISA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 483.41, ALogP 4.67, HBA 3, HBD 3, PSA 87.98, QED 0.47
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human melanocortin receptor 1 expressed in human T-Rex-293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 1.072 nM (pChEMBL 8.970000267028809)
Descriptors: MW 1812.13
Compound (SMILES): CC(C)(CO)Nc1ccc(C(=O)Nc2cc(C#N)cc(N3CCOCC3)n2)c(N2CCC3(CC2)CC3)n1
InChIKey: JUDMHQISOOEMJE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 116.2 nM (pChEMBL 6.929999828338623)
Descriptors: MW 505.62, ALogP 3, HBA 9, HBD 3, PSA 126.64, QED 0.52
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: Displacement of [3H]GX-545 Nav1.7 (unknown origin) expressed in HEK cells by liquid scintillation counting based radioligand competition assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
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: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 442.52, ALogP 2.7, HBA 5, HBD 1, PSA 93.51, QED 0.74
Compound (SMILES): 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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 430.45, ALogP 4.99, HBA 3, HBD 2, PSA 61.96, QED 0.6
Compound (SMILES): CN(C)c1cc(OCCc2ccc(F)cc2)ncn1
InChIKey: XDCAPUXQPKSVIS-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in HEK293 cells assessed as reduction of C26:0 lipo phosphatidyl choline synthesis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 261.3, ALogP 2.3, HBA 4, HBD 0, PSA 38.25, QED 0.83
Compound (SMILES): Cc1cnn(C2CCN(C(=O)c3cc(C(=O)N4CCCCC4)c4cc(OCc5ncc(C(F)(F)F)cc5Cl)ncc4c3)CC2)c1
InChIKey: QDQCEJQCCWCOAW-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11 assessed as inhibition of factor 12a mediated activation using z-GPR-AFC measured after 60 mins by fluorescence assay
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 641.09, ALogP 6.49, HBA 7, HBD 0, PSA 93.45, QED 0.24
Compound (SMILES): CC(C)O[C@H]1CC[C@H](C(=O)N2Cc3cccnc3Nc3cnc(C4COCCO4)cc32)CC1
InChIKey: MBPMVBPHRXSOQZ-MMALCEFLSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kinase-GLO reagent based assay
Measurement: IC50 = 180.8 nM (pChEMBL 6.739999771118164)
Descriptors: MW 452.56, ALogP 4.14, HBA 7, HBD 1, PSA 85.81, QED 0.75
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 N-terminal GST tagged Aurora A (unknown origin) expressed in recombinant baculovirus-infected Sf9 cells using tetra(LRRWSLG) as substrate preincubated for 15 mins followed by the addition of substrate for 90 mins in the presence of ATP by Kinase-Glo Plus reagent based luminescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: 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 427.52, ALogP 3.37, HBA 5, HBD 1, PSA 75.43, QED 0.81
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)c1cccnc1N1CCC2(CC1)CC2
InChIKey: HAPBBQDCOOMOFL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 480.57, ALogP 4.65, HBA 5, HBD 2, PSA 91.4, QED 0.54
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue-HTLR7 cells assessed as inhibition of CpGB-induced NFkappaB activation measured after overnight incubation by SEAP-based spectrophotometry assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 630.89, ALogP 4.15, HBA 10, HBD 1, PSA 88.9, QED 0.3
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(Cl)c(C(=O)N[C@@H](CNC(=O)CNC(=O)c3cccc(NC(=N)N)c3)C(=O)O)c(Cl)c2)cc1
InChIKey: ZMBQCXDWVHFFPL-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Cell Adhesion Assay: Evaluation of cell attachment to extracellular matrix proteins was performed as previously described by Yokosaki et al, J. Biol. Chem., 271: (39): 24144-24150 (1996). Briefly, wells of non-tissue culture-treated polystyrene 96-well flat-bottom microtiter plates (Linbro/Titertek, Flow Laboratories, McLean, Va.) were coated by incubation with 100 μl of each substrate in PBS at 37° C. for 1 hour. 96-well flat-bottomed tissue culture plates were coated with human plasma fibronectin for 1 hour at 37° C. After incubation, wells were washed with PBS, then blocked with 1% bovine serum albumin (BSA) for one hour. Control wells were filled with 1% BSA. SW480 cells were detached using 10 mM EDTA and resuspended in serum-free DMEM. For blocking experiments, cells were incubated with 10 μg/ml of the antibody for 15 minutes at 4° C. before plating. The plates were centrifuged at 10 g for 5 minutes before incubation for 1 hour at 37° C. in humidified 5% CO2. Nonadherent cells were removed by centrifugation (top side down) at 10 g for 5 minutes. Attached cells were stained with 0.5% crystal violet, and the wells were washed with PBS. The relative number of cells in each well was evaluated after solubilization in 40 μl of 2% Triton X-100 by measuring absorbance at 595 nm in a microplate reader. All determinations were carried out in triplicate.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 649.51, ALogP 2.1, HBA 7, HBD 7, PSA 220.64, QED 0.12
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: 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 527.59, ALogP 1.84, HBA 12, HBD 3, PSA 155.39, QED 0.3
Compound (SMILES): CC1=C(C(=O)NCc2cnn(C)c2)C(c2ccc(Cl)cc2Cl)N=C(Nc2nc3ccc(F)c(N)c3o2)N1
InChIKey: VFDXYHODIQVHQH-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 543.39, ALogP 4.29, HBA 9, HBD 4, PSA 135.39, QED 0.28
Compound (SMILES): Cc1cc(-c2cc(C)c(Nc3ccnc(Nc4ccc(C#N)cc4)n3)c(C)c2)ccn1
InChIKey: HZUFFDJBFWTDPI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type p66/p51 HIV1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 406.49, ALogP 5.82, HBA 6, HBD 2, PSA 86.52, QED 0.43
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: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant full length human His-tagged PDK1 expressed in Baculovirus expression system in presence of ATP measured by Bradford protein assay
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): O=C(C(O)c1cccc(N2CCN(C3CC3)CC2)c1)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIKey: HKMJNBMBANFUDM-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 566.68, ALogP 1.62, HBA 8, HBD 1, PSA 102.86, QED 0.53
Compound (SMILES): COc1cc(-c2nc(SCC(=O)Nc3ccccc3)nc(Sc3nccs3)c2C#N)cc(OC)c1OC
InChIKey: UFWOIYSVUCDACE-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of GST-tagged DCN1 (unknown origin) using AcUBE2M1-21 incubated for 30 mins by HTRF assay
Measurement: IC50 = 8010.31 nM (pChEMBL 5.099999904632568)
Descriptors: MW 551.68, ALogP 5.38, HBA 11, HBD 1, PSA 119.25, QED 0.16
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: 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 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: Displacement of [3H]-PGE2 from human EP3 receptor assessed as inhibition constant incubated for 2 hrs by TopCount scintillation counting method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 575.52, ALogP 4.05, HBA 8, HBD 2, PSA 127.23, QED 0.46
Compound (SMILES): O=C1CCC(N2Cc3cc([C@@H]4CCCN(Cc5ccccc5)CC4)ccc3C2=O)C(=O)N1
InChIKey: KAJNVQAGLMPGCW-HWYAHNCWSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.54, ALogP 3.22, HBA 4, HBD 1, PSA 69.72, QED 0.76
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: 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 = 2750 nM (pChEMBL 5.559999942779541)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 510.64, ALogP 4.63, HBA 6, HBD 2, PSA 108.47, QED 0.48
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: AHQXXKNHJLFYBO-YOKMJXCNSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as stimulation of calcium mobilization by Fluo-4 AM dye based analysis
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1457.71
Compound (SMILES): CC(C)S(=O)(=O)Nc1ccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c(Cl)c1
InChIKey: DEDSYKQSMZFCKD-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human full-length FXR expressed in HeLa cells co-expressing human RXRalpha after 24 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 422.98, ALogP 4.72, HBA 3, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): Cc1cc(NC(=O)c2ccc(S(C)(=N)=O)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: YRWFXFAFGSRKDD-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 518.63, ALogP 4.69, HBA 7, HBD 2, PSA 102.28, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C
InChIKey: WKKNLNXKJPEDFS-SKURCNKNSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant full length N-terminal His-tagged human LDHA expressed in Escherichia coli using pyruvate as substrate and NADH as cofactor incubated for 2 hrs by fluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 2053.51
Compound (SMILES): C[C@H](c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)COC3)c1)C2=O)N1CCC2(CC1)CC2
InChIKey: SEEUPUQNIMMZCO-HXUWFJFHSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 565.64, ALogP 5.44, HBA 6, HBD 0, PSA 63.49, QED 0.4
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 GST-Xa tagged human AAK1 (30 to 330 residues) expresssed in bacteria using (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 369.84, ALogP 4.88, HBA 4, HBD 1, PSA 61.03, QED 0.71
Compound (SMILES): CC(C)(C)OC1CN(Cc2cc3ccc(CNC(=O)c4cc(=O)n5ccccc5n4)cc3[nH]2)C1
InChIKey: UHMCBSCAUJSRCU-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 459.55, ALogP 3.11, HBA 6, HBD 2, PSA 91.73, QED 0.46
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
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 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 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 582.71, ALogP 3.02, HBA 9, HBD 3, PSA 144.83, QED 0.37
Compound (SMILES): Cn1cnnc1[C@H]1CC[C@H]1c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: DNMQEGPWGMYKRR-HOTGVXAUSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 412.42, ALogP 4.66, HBA 4, HBD 0, PSA 51.02, QED 0.63
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 wild type BRAF using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 6.12 nM (pChEMBL 8.210000038146973)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Detection of MOR cAMP Agonist Activity: The experiment was performed using a cAMP detection kit from Cisbio (Cisbio #62AM4PEJ).
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 388.53, ALogP 3.54, HBA 6, HBD 1, PSA 52.61, QED 0.74
Compound (SMILES): C[C@@H]1CN(c2nc(NC(=O)c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)ccc2F)CCO1
InChIKey: PDTCCTNCOOIRCK-GOSISDBHSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 547.65, ALogP 2.81, HBA 8, HBD 3, PSA 124.1, QED 0.46
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 human IDO1 protein assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate by methylene blue reagent based enzymatic assay
Measurement: IC50 = 1922.7 nM (pChEMBL 5.71999979019165)
Descriptors: MW 300.12, ALogP 3.78, HBA 3, HBD 2, PSA 57.51, QED 0.38
Compound (SMILES): CN(C)CCn1c(=O)c2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3
InChIKey: NRDCMNGWQAOTPF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of TDP1 (unknown origin) using 5'-Cy5-GATCTAAAAGACTT-pY-3' as substrate measured after 15 mins by gel based fluorescence assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 404.42, ALogP 3.33, HBA 7, HBD 0, PSA 62.16, QED 0.49
Compound (SMILES): CCC(=O)N(CC(C)N1CCC(Cc2ccccc2)CC1)c1ccc(OC)cc1
InChIKey: BUJGTPKYUIQBLY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 394.56, ALogP 4.78, HBA 3, HBD 0, PSA 32.78, QED 0.65
Compound (SMILES): N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4csc5ccccc45)cc3F)n2)cc1
InChIKey: KCGBYQWBUWEDEB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV1 p66/p51 reverse transcriptase assessed as inhibition of [3H]dGTP incorporation using poly (rA) as templates incubated for 40 mins by spectrofluorometer
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 455.49, ALogP 7, HBA 6, HBD 2, PSA 73.63, QED 0.3
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(N5CCOCC5)c(C#N)cc4F)cc3n2)CC1
InChIKey: ODDUUXAHBDCKIJ-HHHXNRCGSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of full length N-terminal GST fused human CDK5(1 to 292 residues)/ p25 (99 to 307 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 60 mins by EZ reader method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 490.58, ALogP 3.77, HBA 8, HBD 2, PSA 97.54, QED 0.56
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC2=O)cc1
InChIKey: ZXASXKALOQVMQO-SARDKLJWSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using H-D-Pro-Phe-Arg-p-nitroanilide as chromogenic substrate assessed as liberation of p-nitroaniline measured every 5 mins for 60 min by multimode plate reader analysis
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 1520.79
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 (459 to 765 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 555.53, ALogP 4.61, HBA 7, HBD 1, PSA 93.17, QED 0.25
Compound (SMILES): CN1CCC(NC(=O)[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)C1=O
InChIKey: ZRJOGZOMMZLXSF-FDTIFPJHSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 441.45, ALogP 4.09, HBA 2, HBD 2, PSA 65.2, QED 0.64
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: Displacement of Fluormone ES2 from full length human ERalpha incubated for 60 min by fluorescent polarization assay
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
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 at human CB1 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization incubated for 15 mins FLIPR assay
Measurement: IC50 = 51.29 nM (pChEMBL 7.289999961853027)
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), Homo sapiens
UniProt: P17931
Assay: Inhibition of biotin-asialofetuin binding to human Gal3 measured after 90 mins by HTRF competition assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 640.68, ALogP 2.37, HBA 13, HBD 3, PSA 149.8, QED 0.31
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(C(C)(C)Cc3nncn3C)c2)nc(C2CC2)n1
InChIKey: IZVBSWOGXMXJHP-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 390.49, ALogP 3.56, HBA 6, HBD 1, PSA 85.59, QED 0.7
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: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
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 BD1 (unknown origin) by fluorescence anisotropy method
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
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), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS expressed in THP1-Dual cells 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 = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 452.73, ALogP 3.61, HBA 5, HBD 3, PSA 73.83, QED 0.62
Compound (SMILES): O=C(C(O)c1cccc(Cl)n1)N1CC2=C(C1)CN(S(=O)(=O)c1cnc3c(c1)OCCO3)C2
InChIKey: INPIPJBCEJYINS-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 478.91, ALogP 0.78, HBA 8, HBD 1, PSA 122.16, QED 0.5
Compound (SMILES): Cc1cc(NCCN(C)CCCc2ccccc2)c2ccc(OCc3cncc(-n4ccc5c(N)ncnc54)c3)cc2n1
InChIKey: NOCGLNUOZIWOOQ-UHFFFAOYSA-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 572.72, ALogP 5.81, HBA 9, HBD 2, PSA 107.01, QED 0.19
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)NC4CCN(C)CC4)ccc32)c1C
InChIKey: XMEBSCYLAYBKPC-QJOMJCCJSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 535.69, ALogP 3.41, HBA 5, HBD 5, PSA 121.6, QED 0.32
Compound (SMILES): O=C(NCc1ccc2cc(CNC3CC34CCC4)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: FPJMATOLWXNAPO-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 427.51, ALogP 3.14, HBA 5, HBD 3, PSA 91.29, QED 0.44
Compound (SMILES): C[C@H](Cc1nncn1C)c1cc(C2CCOC2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: YYBNSINWFNHMKK-GICMACPYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 471.48, ALogP 4.24, HBA 6, HBD 0, PSA 73.14, QED 0.56
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length human HDAC8 using FAM-labeled acetylated peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 504.41, ALogP 4.03, HBA 4, HBD 2, PSA 86.71, QED 0.17
Compound (SMILES): C[C@H](O)CS(=O)(=O)Nc1ccc(C(=O)Nc2ccnc(N3CCO[C@H](C)C3)n2)c(N2CCC3(CC2)CC3)c1
InChIKey: DOLVECCMSLJDFR-RBUKOAKNSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 544.68, ALogP 2.46, HBA 9, HBD 3, PSA 136.99, QED 0.46
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: Displacement of [3H]-PGE2 from human EP3 receptor assessed as inhibition constant incubated for 2 hrs by TopCount scintillation counting method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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: Inhibition of recombinant human GST tagged truncated LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate in presence of ATP preincubated for 50 mins followed by anti-phospho-LRRKtide antibody addition and measured after 30 mins by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 274.33, ALogP 0.64, HBA 6, HBD 2, PSA 103.06, QED 0.84
Compound (SMILES): O=C(NC[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)NC1CC(O)C1
InChIKey: DFSQJMKGNJTLFV-JOILNGPSSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 443.47, ALogP 4.57, HBA 2, HBD 4, PSA 77.15, QED 0.47
Compound (SMILES): Cn1cnnc1CC(c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1)C(F)(F)F
InChIKey: PPNUOLJCZIDXRV-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 454.37, ALogP 4.88, HBA 4, HBD 0, PSA 51.02, QED 0.53
Compound (SMILES): Cn1cnnc1OC1(c2cccc(N3Cc4c(cc(CN5CCC(F)CC5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: LEVLYOWXMGQSAM-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 545.54, ALogP 4.23, HBA 7, HBD 0, PSA 72.72, QED 0.43
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (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): CN(C)C(=O)c1cn(CC2(O)CCN(C(=O)N(C)CC3CCCCC3)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: YZUCCKKSBLKESJ-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 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 562.76, ALogP 4.85, HBA 5, HBD 1, PSA 86.09, QED 0.55
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc(CS(C)(=O)=O)cc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: IAKVZJUTYKWHCL-LJQANCHMSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 498.65, ALogP 3.48, HBA 7, HBD 1, PSA 91.84, QED 0.65
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 recombinant human BRD4 BD1 (42 to 168 residues) expressed in Escherichia coli BL21(DE3) incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 443.45, ALogP 3.49, HBA 4, HBD 3, PSA 98.74, QED 0.66