lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc2c(=O)[nH]c3c(C(=O)Nc4ccc(Cl)cc4)sc(=S)n3c2c1
InChIKey: KUEQKRNVNABMGJ-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal his-tagged GCN4 leucine zipper fused human MALT1 (340-281 residues) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by HTS assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 445.91, ALogP 4.26, HBA 7, HBD 2, PSA 92.67, QED 0.36
Compound (SMILES): C[C@H](CC1CCC1)C(=O)N1CC[C@@](O)(Cn2cc(C(=O)N3CCNCC3)c(C3CC3)cc2=O)C2(CCCC2)C1
InChIKey: XWMYUJFHXPWJCQ-JPZYQRIQSA-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 538.73, ALogP 3.12, HBA 6, HBD 2, PSA 94.88, QED 0.56
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5cccc(C(=O)O)c5)CC4)ccc3C2=O)C(=O)N1
InChIKey: HJHYQGLDRQGYIS-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 461.52, ALogP 2.53, HBA 5, HBD 2, PSA 107.02, QED 0.66
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCc4ccc(NC(=O)CCCCCC(=O)NCC56CC7CC(CC(C7)C5)C6)cc4)nc(C)c3c2C)cc1
InChIKey: IBTLEGXUUCCPNA-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to PDE delta (unknown origin) assessed as dissociation constant measured after 2 hrs by fluorescence polarization assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 747.98, ALogP 6.87, HBA 8, HBD 3, PSA 140.01, QED 0.1
Compound (SMILES): CCC(C(=O)Nc1ccc(-c2cccnc2)cc1F)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: SKPGQGYMUHZBMY-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 455.52, ALogP 3.71, HBA 6, HBD 2, PSA 113.94, QED 0.54
Compound (SMILES): CC(C)C[C@H](NCc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(C)(C)C
InChIKey: HMMDUVIIRCASEM-CONSDPRKSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Binding affinity to CM5 sensor chip immobilized SARS-CoV-2 spike glycoprotein assessed as dissociation constant by SPR analysis
Measurement: Kd > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 538.74, ALogP 5.98, HBA 3, HBD 4, PSA 86.02, QED 0.19
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cccc(C(F)(F)F)n2)c1
InChIKey: VROXAXIAENSXCM-GFCCVEGCSA-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 389.38, ALogP 3.83, HBA 5, HBD 1, PSA 72.7, QED 0.72
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1C(F)(F)F)c1cnn2ccc(N[C@@H]3CCCNC3)nc12
InChIKey: OVUNCUIZEBAAGC-OAHLLOKOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 489.5, ALogP 3, HBA 8, HBD 3, PSA 95.82, QED 0.51
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C(=O)c1ccc(Br)cc1
InChIKey: SEBIQVPRYPGCDP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del19 (unknown origin) using flurogenic substrate in presence of ATP by HTRF assay
Measurement: IC50 = 300.5 nM (pChEMBL 6.519999980926514)
Descriptors: MW 683.61, ALogP 6.56, HBA 9, HBD 3, PSA 116.65, QED 0.13
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: DKXNINFJXQFXDN-BHEJXMHWSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1507.75
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2cccc(F)c2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: JVUDOVCCSKKBDZ-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 538.9, ALogP 4.88, HBA 8, HBD 4, PSA 141.74, QED 0.28
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCNC(=O)Cc2ccccc2)C(C)(C)C)cc1
InChIKey: XYTALHFWBAQWAE-ZLWRCJDJSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues) (unknown origin) expressed in Escherichia coli assessed as displacement of HIF-1alpha by fluorescence polarization assay
Measurement: Kd = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 661.87, ALogP 4.15, HBA 7, HBD 4, PSA 140.73, QED 0.19
Compound (SMILES): CCNCCC(=O)Nc1c(C)[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)Nc4cc(C(C)(C)C)on4)ccc32)c1C
InChIKey: UBDXBRAHQITIQT-UYRXBGFRSA-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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 533.63, ALogP 4.99, HBA 6, HBD 6, PSA 153.18, QED 0.18
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)Nc4cc(C(C)(C)C)on4)ccc32)c(C)c1NC(=O)CCN1CCOCC1
InChIKey: GLGQMGJYFTYAFE-QNGOZBTKSA-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 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 575.67, ALogP 4.71, HBA 7, HBD 5, PSA 153.62, QED 0.26
Compound (SMILES): N#Cc1ccc(-c2cc(=O)[nH]c3c(-c4ccc(Cl)cc4)c(Cc4ccccc4)nn23)c(O)c1
InChIKey: SRNJWRAFSNZZAM-UHFFFAOYSA-N
Target: ADP-ribosylation factor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P62330
Assay: Inhibition of ARF6 (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 452.9, ALogP 5.18, HBA 5, HBD 2, PSA 94.18, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIKey: OPUPLLZBHXWNJB-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant cRAF measured after 60 mins by TR-FRET assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 511.5, ALogP 5.6, HBA 5, HBD 2, PSA 89.55, QED 0.48
Compound (SMILES): CNc1ccc2ccc(OCc3cncc(-n4cc(CC5CC5)c5c(N)ncnc54)c3)cc2n1
InChIKey: DAMNTHXBYCILDT-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 451.53, ALogP 4.52, HBA 8, HBD 2, PSA 103.77, QED 0.37
Compound (SMILES): Cc1c(C(=O)NCCCc2ccc(/N=N/c3ccccc3)cc2)nn(CCCCCO)c1-c1ccccc1
InChIKey: CRMNFWPFZNWYOF-JEIPZWNWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 Receptor expressed in CHO cell membranes measured after 24 hrs by HTRF assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 509.65, ALogP 6.8, HBA 6, HBD 2, PSA 91.87, QED 0.15
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCCc6c5cnn6C)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: PIDJCJIDHRGQSZ-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 577.61, ALogP 4.19, HBA 8, HBD 0, PSA 81.31, QED 0.34
Compound (SMILES): COc1cc(C(=O)N2[C@H]3Cc4ccccc4[C@@H]2CNC3=O)cc2c(C)n[nH]c12
InChIKey: HRKCASUVRVKFNC-IRXDYDNUSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of GST-ATAD2 BD (981 to 1108 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) and biotinylated tetra-acetylated histone H4 peptides as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 376.42, ALogP 2.12, HBA 4, HBD 2, PSA 87.32, QED 0.72
Compound (SMILES): Cc1cc(Cn2ncn(-c3ccccc3)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: OTIZNZQIOQSYBC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 = 1027 nM (pChEMBL 5.989999771118164)
Descriptors: MW 381.43, ALogP 2.94, HBA 6, HBD 1, PSA 86.35, QED 0.71
Compound (SMILES): Cc1c(CN2CCN(C(=O)C3CCCC3)CC2)cccc1Nc1nc2cccnc2s1
InChIKey: XCLCAIHWZKUQRP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgammat LBD transfected in HEK293T cell measured after 24 hrs by by dual-glo luciferase assay
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 435.6, ALogP 4.58, HBA 6, HBD 1, PSA 61.36, QED 0.64
Compound (SMILES): CS/C(N)=N/C(=N/S(=O)(=O)N1CCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: WSDXWALQZSEXOQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]- CP55940 from human CB1R expressed in CHO-K1 cells membrane by Cheng-Prusoff equation analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 505.07, ALogP 3.52, HBA 4, HBD 1, PSA 103.72, QED 0.51
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](CO)NC(=O)C(F)(F)c2ccc(Cl)c(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: QKHCYKNXVOWODC-UFYCRDLUSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 642.41, ALogP 3.7, HBA 6, HBD 4, PSA 133.83, QED 0.26
Compound (SMILES): N[C@@H]1C[C@H](C(=O)O)C[C@H]1c1ccc(-c2cc(C(=O)O)cc3cc(-c4ccc(C(F)(F)F)cc4)ccc23)cc1
InChIKey: YMVFXGZVOLNCHO-VYCLJVNGSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14R expressed in CHO cells preincubated for 30 mins followed by 6-amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy 6-(4-(trifluoromethyl)phenyl)naphthalen-1-yl)phenyl)piperidin-1-yl)butyl)-1H-1,2,3-triazol-1-yl)hexyl)carbamoyl)phenyl)-3-iminio-5-sulfo-3H-xanthene-4-sulfonate addition and measured after 30 mins by BD FACSCalibur flow cytometry analysis
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 519.52, ALogP 6.8, HBA 3, HBD 3, PSA 100.62, QED 0.27
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OCC3CN(C(C)C)C3)c12
InChIKey: WTEUPKJOZIACQY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 10 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 545.04, ALogP 4.64, HBA 7, HBD 2, PSA 113.1, QED 0.33
Compound (SMILES): O=c1ncc2ccc(Cl)cc2[nH]1
InChIKey: VNNIIFBUNGEABF-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of full length recombinant human N-terminal His6-tagged MAT2A expressed in Escherichia coli using methionine and ATP as substrate incubated for 90 mins by biomol green reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 180.59, ALogP 1.58, HBA 2, HBD 1, PSA 45.75, QED 0.67
Compound (SMILES): Cn1cc2c(-c3c(-c4ccc(F)cn4)nn4c3COC(C)(C)C4)ccnc2n1
InChIKey: MNCAUYFDXJSKPL-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZY2
Assay: mBMMC chemotaxis
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 378.41, ALogP 3.34, HBA 7, HBD 0, PSA 70.65, QED 0.54
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(C)(=O)=O)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)c1
InChIKey: MCECLUGRBCRYMT-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 533.65, ALogP 4.63, HBA 6, HBD 2, PSA 94.64, QED 0.56
Compound (SMILES): COCc1ccccc1-c1ccc(C(=O)NC[C@@H](N)C(=O)O)o1
InChIKey: STBHODUQHYWLGQ-GFCCVEGCSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at rat GluN1/GluN2A NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 318.33, ALogP 1.23, HBA 5, HBD 3, PSA 114.79, QED 0.71
Compound (SMILES): Nc1nc(N2CCN(C3CCCC3)CC2)c2ncn(CCCN3CCCC3)c2n1
InChIKey: MUELMKFFEHZQRT-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 398.56, ALogP 1.96, HBA 8, HBD 1, PSA 79.34, QED 0.8
Compound (SMILES): CC1=C(C(=O)NCc2cnn(C)c2)C(c2ccc(C)cc2Cl)N=C(Nc2nc3cccc(N)c3o2)N1
InChIKey: KTJLSJPIOOTQQU-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 504.98, ALogP 3.81, HBA 9, HBD 4, PSA 135.39, QED 0.3
Compound (SMILES): CNc1cc(C(=O)N2[C@H]3Cc4ccccc4[C@@H]2CNC3=O)cn(C)c1=O
InChIKey: PDSOPMDVEOLQTR-HOTGVXAUSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of GST-ATAD2 BD (981 to 1108 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) and biotinylated tetra-acetylated histone H4 peptides as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.39, ALogP 0.66, HBA 5, HBD 2, PSA 83.44, QED 0.83
Compound (SMILES): Cc1noc(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIKey: LZAPXWCSDTYFNB-SSEXGKCCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 495.62, ALogP 6.7, HBA 6, HBD 1, PSA 73.31, QED 0.29
Compound (SMILES): CC(C)(CO)NC(=O)O[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: ZVXSANJMTVJTHE-SAZUREKKSA-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 432.44, ALogP 5, HBA 3, HBD 3, PSA 74.35, QED 0.53
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOCCOC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1
InChIKey: CWTFXHWWWKKEQI-QQRWPDCKSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues) (unknown origin) expressed in Escherichia coli assessed as displacement of HIF-1alpha by binary binding competitive fluorescence polarization assay
Measurement: Kd = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 987.65, ALogP 6.96, HBA 15, HBD 3, PSA 199.46, QED 0.06
Compound (SMILES): CC(C)n1cnc2c(NCc3nc4cc(F)c(NCCCCCCCCCCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)cc4[nH]3)nc(N3CCOCC3)nc21
InChIKey: XFQJVHJSHJOCAP-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of human CDK12 (696 to 1082 residues) /cyclinK (1 to 300 residues) using ac-YSPTSPpSYSPTSFpS-YSPTSPpSY-[PEG2]-RR-amid peptide as substrate in presence of ATP measured after 2 hrs by ADP-Glo kinase assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 923.06, ALogP 5.78, HBA 15, HBD 5, PSA 230.69, QED 0.04
Compound (SMILES): CC(C)C1CCN(C(=O)NC2CCCCc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)C1
InChIKey: ASOTWJPFLYDQES-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using fluorescein-labeled polyGAT peptide as substrate incubated for 30 mins by FRET assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 473.63, ALogP 5.08, HBA 6, HBD 2, PSA 87.97, QED 0.5
Compound (SMILES): CC1(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(N4CCC[C@@H](CO)C4)n3)c(N3CCC4(CC3)CC4)c2)CC1
InChIKey: GJNLKZARHWPPSV-OAQYLSRUSA-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 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 553.73, ALogP 4.22, HBA 7, HBD 3, PSA 114.87, QED 0.45
Compound (SMILES): CCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: KMQMONGDBUTBPY-VPOMQUIYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 417.44, ALogP -2.6, HBA 8, HBD 6, PSA 188.28, QED 0.29
Compound (SMILES): Nc1ccc2ccc(CC[C@H]3C[C@@H](n4cc([C@H]5CCOC5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: NVECJDIQTYYRJO-IJJBFERESA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 474.57, ALogP 2.56, HBA 9, HBD 4, PSA 145.33, QED 0.35
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc(N4CCCS4(=O)=O)cc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: LSUAVKUBNKYEAQ-HXUWFJFHSA-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 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 525.68, ALogP 3.48, HBA 7, HBD 1, PSA 95.08, QED 0.64
Compound (SMILES): C[C@H]1CN(C(=O)[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)CC[C@@H]1O
InChIKey: BZXOFCLXOAHZLT-CBYWYSCWSA-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 442.48, ALogP 4.98, HBA 2, HBD 2, PSA 56.33, QED 0.6
Compound (SMILES): COc1cc2cc(C#N)ccc2c(OC)c1Oc1cc(NCCCCO)nc(Nc2ccc(C#N)cc2)n1
InChIKey: UDYMWTOPFZBPBY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorimetric analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 510.55, ALogP 5.11, HBA 10, HBD 3, PSA 145.34, QED 0.23
Compound (SMILES): Nc1nc(NCCc2ccc(OCCCC(=O)NO)cc2)nc2nc(-c3ccco3)nn12
InChIKey: MGOBEEYFYBDGSS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) assessed as release of 7-amino-4-methylcoumarin incubated in room temperature for 15 min measured by Spectra max microtitre plate reader
Measurement: IC50 = 107.5 nM (pChEMBL 6.96999979019165)
Descriptors: MW 438.45, ALogP 1.68, HBA 11, HBD 4, PSA 165.72, QED 0.16
Compound (SMILES): COCCNc1ccc(C(=O)Nc2cccc(S(=O)(=O)C3CCCC3)c2)c(N2CCC3(CC2)CC3)n1
InChIKey: PMHVDPHHWRTNOB-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 512.68, ALogP 4.49, HBA 7, HBD 2, PSA 100.63, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCNc2nccc(-c3c(-c4cccc(OC)c4)nc4sccn34)n2)cc1
InChIKey: OEDDQSURBHYSLH-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 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 550.67, ALogP 4.32, HBA 10, HBD 2, PSA 119.74, QED 0.23
Compound (SMILES): CC(C)(C(=O)Nc1ccc(-c2cncc(C(F)(F)F)n2)cc1)c1ccnc(NS(C)(=O)=O)n1
InChIKey: UJRYCNAIXUVDAJ-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 480.47, ALogP 3.24, HBA 7, HBD 2, PSA 126.83, QED 0.55
Compound (SMILES): CN1c2ccccc2C(NC(=O)c2ccc(C(F)(F)F)[nH]c2=O)c2ccccc21
InChIKey: HHYFFPCETBOAMZ-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 = 7220 nM (pChEMBL 5.139999866485596)
Descriptors: MW 399.37, ALogP 3.99, HBA 3, HBD 2, PSA 65.2, QED 0.68
Compound (SMILES): CC(CC1CCCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3F)cc2=O)CC1
InChIKey: AFRAOQBZUOLLHD-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 469.6, ALogP 4.4, HBA 5, HBD 1, PSA 75.43, QED 0.64
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(CN2CCN(C(=O)OC(C)(C)C)CC2=O)C2(CCCC2)C1
InChIKey: WNZSZPNACNYHNZ-DMDVIOLWSA-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 519.73, ALogP 4.2, HBA 5, HBD 1, PSA 90.39, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(Cc3ccccc3)nc3cnc(Nc4ccc(OC)cc4)nc32)c1
InChIKey: YVAOFMPVFXYQFT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using poly-Glu-Tyr (4:1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 504.55, ALogP 4.64, HBA 8, HBD 2, PSA 111.03, QED 0.3
Compound (SMILES): O=C(NCC1CCCCCC1)c1cn(CCO)c2ccccc12
InChIKey: MYBCCWNSOWQCCF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced calcium-flux measured after 60 mins by FLIPR analysis
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 314.43, ALogP 3.33, HBA 3, HBD 2, PSA 54.26, QED 0.83
Compound (SMILES): O=c1[nH]nc2ccc(Sc3cccc(Cl)c3Cl)nn12
InChIKey: GDESFULSWYTUNW-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (81 to 451 Cys330Ser) using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 313.17, ALogP 2.88, HBA 5, HBD 1, PSA 63.05, QED 0.79
Compound (SMILES): Nc1nc2c(cnn2CCCCCC(=O)NO)c2nc(-c3ccco3)nn12
InChIKey: SMQFPFXIHZOKAJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) assessed as release of 7-amino-4-methylcoumarin incubated in room temperature for 15 min measured by Spectra max microtitre plate reader
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 370.37, ALogP 1.38, HBA 10, HBD 3, PSA 149.39, QED 0.25
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccccc2Cl)N=C(Nc2nc3cccc([N+](=O)[O-])c3o2)N1
InChIKey: ZZMQPAJGAZXYDI-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 = 19310 nM (pChEMBL 4.710000038146973)
Descriptors: MW 547.92, ALogP 4.51, HBA 10, HBD 4, PSA 184.88, QED 0.2
Compound (SMILES): CC(C)(NC(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)C(=O)N1CCOCC1
InChIKey: YBPYATMBUNLKSM-QAQDUYKDSA-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 499.53, ALogP 4.5, HBA 3, HBD 2, PSA 74.43, QED 0.54
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)C2(c3cccc(Cl)c3)CC2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: NUDJMCPVARJNHB-SSKFGXFMSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 582.02, ALogP 4.01, HBA 5, HBD 3, PSA 113.6, QED 0.37
Compound (SMILES): CCCCCCCSc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: RRSAIDJTFVHSDP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to full length PLK1 (367 to 603 residues) (unknown origin) using MAGPMQS[pT]PLNGAKK tracer peptide as substrate by fluorescence polarization binding assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 371.5, ALogP 5.7, HBA 3, HBD 2, PSA 66.4, QED 0.42
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(CN4CC[C@H](F)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: MVFYKBSJLTWLFD-APWZRJJASA-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 501.53, ALogP 4.88, HBA 5, HBD 0, PSA 54.26, QED 0.45
Compound (SMILES): CCN(CCc1ccc(C(=O)NO)cc1)c1nc(N)n2nc(-c3ccco3)nc2n1
InChIKey: UNBQOQNISDAVST-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) assessed as release of 7-amino-4-methylcoumarin incubated in room temperature for 15 min measured by Spectra max microtitre plate reader
Measurement: IC50 = 174.5 nM (pChEMBL 6.760000228881836)
Descriptors: MW 408.42, ALogP 1.55, HBA 10, HBD 3, PSA 147.7, QED 0.31
Compound (SMILES): C#Cc1c(F)ccc2cccc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OCC56CCCN5CCC6)nc4c3F)c12
InChIKey: ZTNYCXFMFVBHIY-SZPZYZBQSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant in human AGS cells assessed as reduction in ERK phosphorylation measured after 3 hrs by In-Cell Western assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 566.66, ALogP 5.05, HBA 7, HBD 1, PSA 66.41, QED 0.34
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(CN2CC(Cc3ccccc3)CC2=O)C2(CCCC2)C1
InChIKey: DCQXAMDLWUXFAF-ABSJTJJKSA-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 494.72, ALogP 5.21, HBA 3, HBD 1, PSA 60.85, QED 0.57
Compound (SMILES): O=C(CCc1cnc[nH]1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: OGWLXTVCBCGRKS-MFYLVTQTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Antagonist activity at mouse mu opioid receptor expressed in CHO cell membrane assessed as reduction in DAMGO-induced [3S]-GTPgammaS binding incubated for 1.5 hrs by liquid scintillation counting method
Measurement: EC50 = 9.47 nM (pChEMBL 8.020000457763672)
Descriptors: MW 464.57, ALogP 1.8, HBA 6, HBD 4, PSA 110.71, QED 0.52
Compound (SMILES): O=C(N1CC(C(F)(F)F)C1)N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: YFMPFSBIBBZIPZ-XMMPIXPASA-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 490.53, ALogP 3.52, HBA 5, HBD 1, PSA 78.67, QED 0.71
Compound (SMILES): COc1ccc(-c2ccnc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
InChIKey: OKRHSKXIJIQZKQ-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 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 587.7, ALogP 4.41, HBA 7, HBD 3, PSA 129.73, QED 0.22
Compound (SMILES): Fc1ccc(CCOc2ccc(-c3cccnc3)cn2)cc1
InChIKey: ORFSLMVMPYSSHX-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 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 294.33, ALogP 3.9, HBA 3, HBD 0, PSA 35.01, QED 0.72
Compound (SMILES): Cn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CNC(=O)[C@@H]2CC(F)(F)CN2)CC4)n1
InChIKey: PAPMRSSOFOUSDE-INIZCTEOSA-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 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 511.36, ALogP 2.87, HBA 5, HBD 3, PSA 95.05, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: SSKZFTPQIDXAEU-MGFKLGSVSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3aR expressed in CHO cells assessed as induction of ERK1/2 phosphorylation at Thr202/Tyr204 residues incubated for 10 mins by AlphaLISA assay
Measurement: EC50 = 2944.42 nM (pChEMBL 5.53000020980835)
Descriptors: MW 943.16, ALogP -1.15, HBA 11, HBD 12, PSA 349.23, QED 0.03
Compound (SMILES): Cc1nc2[nH]c3c(C4CC4)cccc3c2cc1-c1nnc(C(CC(=O)NCc2ccccc2)C(C)C)o1
InChIKey: FIEODOYVCMKNJZ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of human recombinant PDHK2 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme complex for 45 mins followed by substrates addition and further incubated for 90 mins in presence of ATP at Km concentration by spectrophotometric assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 493.61, ALogP 6.4, HBA 5, HBD 2, PSA 96.7, QED 0.26
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc3ccn(Cc4cccc(F)c4)c3n2)cn1)NO
InChIKey: UAYSICJTVLYLES-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) preincubated for 60 mins followed by reagent A addition and measured after 60 mins in presence of ATP by using microplate reader method
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 451.51, ALogP 4.01, HBA 8, HBD 3, PSA 109.89, QED 0.18
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3cn[nH]c3c2)[C@@H](O)[C@H]1O
InChIKey: KMUBLUXUXPWEHM-XKDXWZMYSA-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 378.44, ALogP 1.81, HBA 7, HBD 4, PSA 125.87, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2nc(C)c(C)nc2C)cc1S(N)(=O)=O
InChIKey: DXUPECBKZNEANA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 21598.1 nM (pChEMBL 4.670000076293945)
Descriptors: MW 334.4, ALogP 1.61, HBA 5, HBD 2, PSA 115.04, QED 0.88
Compound (SMILES): COc1cc(NC(=O)c2ccccc2Nc2cccc(Cl)c2C)cc(OC)c1OC
InChIKey: JQJLSDCXRGCLNB-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase I using DNA pBR322 as substrate assessed as DNA relaxation incubated for 45 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 50910 nM (pChEMBL 4.289999961853027)
Descriptors: MW 426.9, ALogP 5.67, HBA 5, HBD 2, PSA 68.82, QED 0.51
Compound (SMILES): O=P(O)(O)Oc1cc(-c2cc(OP(=O)(O)O)c(OP(=O)(O)O)c(OP(=O)(O)O)c2)cc(OP(=O)(O)O)c1OP(=O)(O)O
InChIKey: XJTGIQJLTGTMQT-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of 2-FAM-InsP5 binding to human SHIP2 catalytic domain (419 to 832 residues) assessed as change in polarization by fluorescence polarization based displacement assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 730.08, ALogP 0.18, HBA 12, HBD 12, PSA 400.56, QED 0.12
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccccc2Cl)N=C(Nc2nc3cc(F)ccc3o2)N1
InChIKey: NZHSHMWVSZDUJC-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 520.91, ALogP 4.74, HBA 8, HBD 4, PSA 141.74, QED 0.3
Compound (SMILES): CCC(C)n1cc(-c2nc(Nc3ccc(C(=O)N4CCN(C(C)C)CC4)cn3)ncc2F)c2cccnc21
InChIKey: JBPAAOAEZFTBLA-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin) using ULight-MBP peptide substrate in presence of ATP by TR-FRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 516.63, ALogP 4.91, HBA 8, HBD 1, PSA 92.07, QED 0.37
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc(NS(=O)(=O)CCC(F)(F)F)cc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: XFBBMYVUTGKTIQ-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 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 581.66, ALogP 4.63, HBA 7, HBD 2, PSA 103.87, QED 0.47
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCOCC3)c(F)c2)nc1N1CCC2(CCNC2=O)CC1
InChIKey: HSFWURMPJUTJKI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 440.52, ALogP 2.61, HBA 7, HBD 2, PSA 82.62, QED 0.76
Compound (SMILES): FC(F)(F)c1cccc(-c2nc(NCc3ccccn3)c3ccccc3n2)c1
InChIKey: FPBSXRGEPCVHDY-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of PI5P4Kalpha (unknown origin) by ADP-Glo assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 380.37, ALogP 5.32, HBA 4, HBD 1, PSA 50.7, QED 0.52
Compound (SMILES): O=C1CCCCCCCCC[C@@H](C(=O)NCc2cccc3ccccc23)NC(=O)[C@H](CC(=O)N2CCCC2)N1
InChIKey: WHUXUNCFBPTRPV-SVBPBHIXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit using Suc-LLVY-AMC as substrate measured over 1.5 to 2 hrs by plate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 534.7, ALogP 3.96, HBA 4, HBD 3, PSA 107.61, QED 0.54
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(Cn2cc(C(=O)N3CCCCC3)c(-c3ccccc3F)cc2=O)C(C)(C)C1
InChIKey: ATFGRWSMUZQIOT-XKWLHOGNSA-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 593.78, ALogP 5.88, HBA 5, HBD 1, PSA 82.85, QED 0.44
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@@H]2CCCN(C)C2)c2nc(N)ncc2c1
InChIKey: BTNXVVHACPIWSH-MRXNPFEDSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of 6His tagged AURORA B (1 to 344 residue) (unknown origin) using 5FAM-GRTGRRNSI-NH2 as substrate preincubated for 30 mins followed by substrate addition and further incubated for 60 mins in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.48, ALogP 3.79, HBA 6, HBD 3, PSA 87.3, QED 0.62
Compound (SMILES): O=C(Nc1ccccc1Cl)Nc1ccc2c(c1O)S(=O)(=O)CCC2
InChIKey: LZVNQXGGQLKJHG-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human CXCR2 expressed in HEK293 cells assessed as inhibition of CXCL8-induced beta-arrestin recruitment preincubated for 30 mins followed by addition of agonist incubated for 90 mins by beta arrestin assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 366.83, ALogP 3.41, HBA 4, HBD 3, PSA 95.5, QED 0.71
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)Nc4cc(C(C)(C)C)on4)ccc32)c(C)c1NC(=O)CCN(C)C
InChIKey: RRKUAEQKZDBQLE-UYRXBGFRSA-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 533.63, ALogP 4.94, HBA 6, HBD 5, PSA 144.39, QED 0.27
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)c1sc(=S)n2c1[nH]c(=O)c1ccccc12
InChIKey: UFQFGVWFMFDLFP-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal his-tagged GCN4 leucine zipper fused human MALT1 (340-281 residues) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by HTS assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 398.43, ALogP 3.73, HBA 7, HBD 2, PSA 109.51, QED 0.31
Compound (SMILES): Cc1cc(NC(=O)c2ccc(S(=O)(=O)NC3(C)COC3)cc2N2CCC3(CC2)CC3)nc(OCCC(F)(F)F)n1
InChIKey: LCSSDNZIYSFPFH-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 583.63, ALogP 3.82, HBA 8, HBD 2, PSA 122.75, QED 0.46
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)C3COC3)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: YCWDSTRLGSNMHI-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 576.67, ALogP 3.79, HBA 8, HBD 2, PSA 116.76, QED 0.51
Compound (SMILES): COc1cc(N2CCOCC2)c(-c2cnn(C)c2)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: LLUHSVVGRQBIMO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Wild type EGFR (unknown origin)
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 568.02, ALogP 5.11, HBA 10, HBD 2, PSA 106.43, QED 0.28
Compound (SMILES): Cn1c(NCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)nc(-c2ccncn2)cc1=O
InChIKey: TXPSKLWBTUAZNW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse AChE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 461.96, ALogP 3.84, HBA 8, HBD 2, PSA 97.62, QED 0.42