lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O
InChIKey: CTCKWRVXWBIVLC-XKIFMCPMSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to full length human His-tagged ROR1 (937 residues ) assessed as dissociation constant by SPR analysis
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1491.71
Compound (SMILES): O=c1c2ccccc2sc2c([N+](=O)[O-])ccc(NCCC[C@@H]3CCCN4CCCC[C@H]34)c12
InChIKey: ZUCBXJLVUPRMSX-YLJYHZDGSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 40 peptide (unknown origin) aggregation incubated for 2 hr by ThT fluorescence based spectrofluorimetric analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 451.59, ALogP 5.78, HBA 6, HBD 1, PSA 75.48, QED 0.22
Compound (SMILES): O=C1CCC(CS(=O)(=O)c2ccc(Cl)cc2)C(=O)N1
InChIKey: LQWHIMHUNQNNLT-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN thalidomide binding domain assessed as inhibition constant by microscale thermophoresis analysis
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 301.75, ALogP 1.17, HBA 4, HBD 1, PSA 80.31, QED 0.85
Compound (SMILES): Cc1cnc(OCc2cn(-c3ccc(F)c(OC(F)F)c3)nn2)nc1
InChIKey: SFJAFALJAQCZQG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: NMDA receptor FLIPR assay: NMDA receptors are ion channels that are highly permeable to Ca2+ ions, rendering it possible to monitor NMDA receptor function using cell-based calcium flux assay. In this assay, co-agonists glutamate and glycine are added to cells heterologously expressing human GluN1/GluN2B NMDA receptors to initiate cellular Ca2+ influx. The time course of the changes in intracellular calcium is measured using a fluorescent dye and a FLIPR (Fluorometric Imaging Plate Reader) device.Twenty four hours before measurements, the expression of the NMDA receptors in the stable cell line is induced with Tet-On inducible system in the presence of a non-selective NMDA receptor blocker. On the day of the experiment, cell culture media is carefully washed and the cells are loaded with Calcium 5 Dye Kit (Molecular Devices) in dye loading buffer containing 149 mM NaCl, 4 mM KCl, 2 mM CaCl2, and 1.5 mM MgCl2, 10 mM HEPES and 5 mM D-glucose; pH 7.4. After 1 h incubation at the room temperature, the dye is washed away with the assay buffer (149 mM NaCl (standard assay) or 150 mM (HTS assay), 4 mM KCl (standard assay) or 3 mM (HTS assay), 2 mM CaCl2, 0.01 mM EDTA, 10 mM HEPES and 5 mM D-glucose; pH 7.4) In the FLIPR TETRA reader, various concentrations of the test compounds are added to the cells for 5 min while fluorescence is monitored to detect potential agonist activity. Next, co-agonists, glutamate and glycine are added for another 5 minutes. The concentration of glutamate corresponding to EC80 (standard assay) or EC40 (HTS assay) is used to maximize the assay's signal window or the ability to detect NMDA receptor antagonists and negative allosteric modulators, respectively. A saturating concentration (10 μM) of glycine is also present in the assay. A non-selective NMDA receptor antagonist, (+)MK-801 is used as a positive control for antagonist activity. The fluorescent signal in the presence of test compounds is quantified and normalized to the signal defined by the appropriate control wells.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 351.29, ALogP 2.69, HBA 7, HBD 0, PSA 74.95, QED 0.68
Compound (SMILES): C[C@H](NC(=O)Cn1ncc2cccn2c1=O)c1ccc(Cl)cc1
InChIKey: LDSSYMKWVWLCJN-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 330.78, ALogP 2.03, HBA 5, HBD 1, PSA 68.4, QED 0.8
Compound (SMILES): O=C(O)c1ccc2cccc(NS(=O)(=O)c3ccccc3)c2n1
InChIKey: FCWDLMKGYPCUSF-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of C-terminal 6His-tagged full length NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 using nitrocefin as substrate incubated for 15 mins followed by substrate addition by absorbance based microplate reader analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 328.35, ALogP 2.73, HBA 4, HBD 2, PSA 96.36, QED 0.77
Compound (SMILES): CCCCCCC(CCCCCC)C(=O)OCC1(CO)CC(=C(C)C)C(=O)O1
InChIKey: OSTSHCFQGVZGQX-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Binding affinity to PKCdelta C1B domain (231 to 281 residues) (unknown origin) by 6-methoxynaphthalene DAG lactone probe based fluorescence quenching assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 396.57, ALogP 5.1, HBA 5, HBD 1, PSA 72.83, QED 0.25
Compound (SMILES): Nc1cccc(N2CCC(=O)NC2=O)c1
InChIKey: LOTJWUJRMOGKIV-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of ePL tagged Aiolos degradation in human DF15 cells incubated for 4 hrs by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 205.22, ALogP 0.72, HBA 3, HBD 2, PSA 75.43, QED 0.66
Compound (SMILES): CC(C)(C)N(CC(=O)O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: FWEPEQCPHBWQRU-UHFFFAOYSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Inhibition of influenza A virus polymerase PB2 expressed in HEK293T cells cotransfected with PGK-renilla-luciferase pretreated with cells for 2 hrs followed by enzyme addition and measured after 24 hrs by dual-Glo luciferase assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 376.37, ALogP 2.81, HBA 6, HBD 3, PSA 107.03, QED 0.59
Compound (SMILES): COc1ccccc1C(=O)n1nc(-c2ccccn2)cc1NCc1ccc(Cl)s1
InChIKey: CPBDFCXKCBYWQN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 424.91, ALogP 4.97, HBA 7, HBD 1, PSA 69.04, QED 0.47
Compound (SMILES): COc1ccnc(S(=O)(=O)/C=C/c2ccnc(Cl)c2)c1
InChIKey: CHNSERNVYZTEKO-QPJJXVBHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human U2OS cells co-expressing Keap1 assessed as induction of Nrf2 nuclear translocation incubated for 6 hrs by PathHunter chemiluminescence based analysis
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 310.76, ALogP 2.58, HBA 5, HBD 0, PSA 69.15, QED 0.81
Compound (SMILES): Cn1cnc2c(Nc3ccc(S(C)(=O)=O)cc3)ncnc21
InChIKey: OKUFSWPPXNFGAN-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of wild type human PI5P4Kalpha expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 303.35, ALogP 1.51, HBA 7, HBD 1, PSA 89.77, QED 0.79
Compound (SMILES): N#Cc1ccc(C(CCc2ccc(F)cc2)n2cncn2)cc1
InChIKey: JRLXDGLZPANANX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 190.11 nM (pChEMBL 6.71999979019165)
Descriptors: MW 306.34, ALogP 3.51, HBA 4, HBD 0, PSA 54.5, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)O)cc1N1CC(CN[C@H](C)c2cccc3ccccc23)Oc2ccccc21.Cl
InChIKey: SKOBPYZVQNKVSG-VAQOXHRHSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expresssed in HEK293 cells in presence of glucose by Fluo4NW dye based FLIPR assay
Measurement: EC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 452.55, ALogP 6.1, HBA 4, HBD 2, PSA 61.8, QED 0.37
Compound (SMILES): COc1cc(N2CCC(N3CC(CC#N)C3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
InChIKey: ICHJLBTWJXYJOV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in presence of ATP by HTRF assay
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 690.59, ALogP 6.05, HBA 11, HBD 2, PSA 132.19, QED 0.2
Compound (SMILES): CC[C@@H]1NC(=O)[C@@H](N2C(=O)N[C@@H](C)C2=O)CNC(=O)[C@H](CS(=O)(=O)[O-])NC(=O)/C=C/c2csc(n2)[C@H](Cc2ccc(O)cc2)NC(=O)C(=O)[C@H]([C@@H](C)CC)NC1=O.[Na+]
InChIKey: RHYFWPHGUKRDAI-DZYHNTRWSA-M
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibition of bovine pancreatic alpha chymotrypsin using N-succinyl-Gly-Gly-Phe-p-nitroanilide as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 30 mins
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 832.92, ALogP -0.93, HBA 13, HBD 8, PSA 299.47, QED 0.09
Compound (SMILES): Cc1ccc(OCc2ccc(C(=O)O)c(F)c2)c2c1CCC2
InChIKey: RRYHKRVCUCVUHN-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human GAL4-fused RXRalpha LBD expressed in human HEK293T cells cotransfected with pFR-Luc and pRL-SV40 assessed as increase in luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 300.33, ALogP 3.9, HBA 2, HBD 1, PSA 46.53, QED 0.93
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4ccc(C(=O)Nc5nc6c(C(N)=O)cccc6[nH]5)c(C(F)(F)F)c4)n3)cc2nn1C
InChIKey: DIXJAUCKOHDBNI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 614.59, ALogP 5.43, HBA 9, HBD 4, PSA 159.74, QED 0.19
Compound (SMILES): Cc1ncc(/C=C/c2ccc(O)cc2)c2c1OC(C)(C)OC2
InChIKey: VGWOEAXBGYNGIU-QPJJXVBHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate incubated for 30 mins by spectrophotometric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 297.35, ALogP 3.91, HBA 4, HBD 1, PSA 51.58, QED 0.91
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2cccc3ccc(OC)nc23)cn1
InChIKey: OBZZMDAWHDDOFN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 436.56, ALogP 4.21, HBA 7, HBD 2, PSA 92.27, QED 0.47
Compound (SMILES): C#CCOc1ccc(CCN(CC=C)Cc2cccc(OC)c2OCc2ccccc2)cc1
InChIKey: DAFYSNZQSCAABE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.57, ALogP 5.52, HBA 4, HBD 0, PSA 30.93, QED 0.26
Compound (SMILES): NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)NCc2ccc(/N=N\c3ccc(C(=O)NCC(N)=O)cc3)cc2)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: URMFZBUGRWCFIJ-XSLXYKFTSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1a receptor transfected in HEK293 cells by FRET assay
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 1068.21
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)N1CCN(C(=O)c2cccc(CNc3n[nH]c4ccccc34)c2)CC1
InChIKey: WCQUWTXTZOPQFM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.52, ALogP 4.79, HBA 4, HBD 2, PSA 81.33, QED 0.41
Compound (SMILES): CCS(=O)(=O)N1CC[C@H](Nc2c(Br)cnc3[nH]c(-c4cc(C)n(-c5ccc(NC(=O)CN(C)C)cc5C)c4C)nc23)C1
InChIKey: AWRINZIYPCALKP-NRFANRHFSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of human MLK3 by ATP-competitive binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 657.64, ALogP 4.44, HBA 8, HBD 3, PSA 128.25, QED 0.24
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)nc3)nc(NCC(N)c3ccccc3)nc21
InChIKey: MQEGGLKJFKEMEC-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 50.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 428.42, ALogP 3.63, HBA 8, HBD 3, PSA 106.57, QED 0.43
Compound (SMILES): CCN(CC)CCNC(=O)c1cccc(CN2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)CC2)c1
InChIKey: QQSYVSYPVNXBFR-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 535.72, ALogP 3.11, HBA 8, HBD 2, PSA 93.7, QED 0.37
Compound (SMILES): Cc1ccccc1NC1=C([N+](=O)[O-])C2(NN1)C(=O)Nc1ccc([N+](=O)[O-])cc12
InChIKey: HWAVOPJJRDSISW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 = 15480 nM (pChEMBL 4.809999942779541)
Descriptors: MW 382.34, ALogP 1.72, HBA 8, HBD 4, PSA 151.47, QED 0.46
Compound (SMILES): CC[C@H](C)CNCc1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1
InChIKey: LFABIILHNFFOIM-INIZCTEOSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 12.77 nM (pChEMBL 7.889999866485596)
Descriptors: MW 418.5, ALogP 2.41, HBA 7, HBD 2, PSA 92.8, QED 0.46
Compound (SMILES): CC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(C)(C)O)co1
InChIKey: RTJGVFANTDWUEG-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS/Nigericin stimulated mouse BMDM cells assessed as reduction in cleaved-IL-1 beta level by ELISA method
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 442.97, ALogP 4.92, HBA 5, HBD 3, PSA 108.64, QED 0.59
Compound (SMILES): Cc1cc(-c2scnc2C)c(C)cc1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(C#N)CC1)C(C)(C)C
InChIKey: GHPGTOYKAZPYSV-JCTONOIOSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/Elongin B/Elogin C (unknown origin) using (FAM)-labeled HIF-1alpha peptide as substrate assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 551.71, ALogP 3.15, HBA 7, HBD 3, PSA 135.42, QED 0.48
Compound (SMILES): CNCCN(C)Cc1cncc(-c2cccc(NS(=O)(=O)C(F)(F)F)c2)c1
InChIKey: ROCOETXXIYNORP-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) by AlphaLISA assay in vitro assay
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 402.44, ALogP 2.66, HBA 5, HBD 2, PSA 74.33, QED 0.71
Compound (SMILES): NC(=O)C1Cc2nc(-c3ccc(F)c(C(F)(F)F)c3)n(-c3ccnc(N[C@@H]4CCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: SXQDTTHBQYQAML-OEMAIJDKSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 543.53, ALogP 3.11, HBA 7, HBD 2, PSA 119.03, QED 0.46
Compound (SMILES): O=c1[nH]c(-c2ccc([N+](=O)[O-])cc2)nc2cc(O)c(O)c(O)c12
InChIKey: RGAOXYJNRORBQC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 315.24, ALogP 1.62, HBA 7, HBD 4, PSA 149.58, QED 0.32
Compound (SMILES): Cc1ccc(CNCC(O)Cn2c3ccccc3c3ccccc32)cc1
InChIKey: ZIWXMTLLUDXGNQ-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of phosphotidylserine liposome-stimulated Dynamin 1 (unknown origin) GTPase activity by malachite green assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 344.46, ALogP 4.25, HBA 3, HBD 2, PSA 37.19, QED 0.55
Compound (SMILES): O=C(Nc1cc(-c2nc3ccccc3[nH]2)n[nH]1)c1ccccc1Cl
InChIKey: AISQYRBRMMQGNC-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.77, ALogP 3.86, HBA 3, HBD 3, PSA 86.46, QED 0.53
Compound (SMILES): Cc1ccc(CNc2nc(NCC3(N)CC3)nc3c2cnn3C)cc1Cl
InChIKey: IAPWQNBCHDIINB-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 274.9 nM (pChEMBL 6.559999942779541)
Descriptors: MW 371.88, ALogP 2.84, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)[C@@H]3CCN(c4ccc5ncc(-c6ccccn6)n5n4)C3)cc(C(F)(F)F)c2)CC1
InChIKey: WAILKVZLYWOKPO-OAQYLSRUSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using ser/thr 06 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-lyte assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 564.62, ALogP 4.02, HBA 8, HBD 1, PSA 81.9, QED 0.38
Compound (SMILES): CC(C)c1ccc(-c2cccc(S(=O)(=O)N3CCCC(c4cccc(OC(C)(C)C(=O)NS(=O)(=O)c5cccc(C(F)(F)F)c5)c4)C3)c2)cc1
InChIKey: DSEQKAZOJLJTRO-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of N-terminal His6-tagged full-length recombinant beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 DE3/N-terminal FAM tagged BCL9 HD2(350 to 375 residues) (unknown origin) protein-protein interaction assessed as inhibition constant incubated for 3 hrs by competitive fluorescence polarization assay
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 728.86, ALogP 7.73, HBA 6, HBD 1, PSA 109.85, QED 0.18
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCN(c5ccccn5)CC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: NUHHNNRRHVNOSH-UGCAPWQASA-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 incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 519.57, ALogP 0.21, HBA 12, HBD 4, PSA 169.47, QED 0.29
Compound (SMILES): COc1c(NCc2ccc(OCc3cccc(C#N)c3)c(CNCCO)c2)cccc1-c1ccc2ccccc2c1
InChIKey: RYNQWAMUWLZKDZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 543.67, ALogP 6.66, HBA 6, HBD 3, PSA 86.54, QED 0.15
Compound (SMILES): C=C1CN2CCC[C@@]2(COc2nc(N3CCN(C(=O)/C=C/c4cc(CNC)ccn4)C[C@@H]3C)c3cc(Cl)c(-c4nc(N)cc(C)c4C(F)(F)F)c(F)c3n2)C1
InChIKey: XKXGIHHWCKZAFV-GIHGVDTBSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of Biotinylated KRAS G13D mutant (unknown origin) incubated for 20 mins in presence of BODIPY-GDP by HTRF assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 780.27, ALogP 6.43, HBA 10, HBD 2, PSA 125.63, QED 0.11
Compound (SMILES): [2H]C([2H])([2H])n1ncc2c(NC)nc(NCC(N)c3ccccc3)nc21
InChIKey: JXEKFWXRNITVMX-BMSJAHLVSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 297.37, ALogP 1.52, HBA 7, HBD 3, PSA 93.68, QED 0.66
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)s1
InChIKey: ICMZRTCSBPPBTR-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 462.38, ALogP 5.21, HBA 6, HBD 1, PSA 77, QED 0.54
Compound (SMILES): CCN1CCC(n2cc(-c3cc(C(F)(F)F)c(C#N)c(N4CC[C@@H]4C)n3)cn2)CC1
InChIKey: RAXKFFVGWRKQCK-AWEZNQCLSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human KHK-C preincubated for 15 mins followed by substrate addition and measured after 20 mins in presence of ATP by Rapidfire MS analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 418.47, ALogP 4.09, HBA 6, HBD 0, PSA 60.98, QED 0.75
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1NCC1CCCCC1
InChIKey: SVPHYWJVRHGVGN-UHFFFAOYSA-N
Target: Bifunctional peptidase and arginyl-hydroxylase JMJD5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N371
Assay: Inhibition of N-terminal his6-tagged human recombinant JMJD5 (183 to 416 residues) using RPS6 as substrate by SPE-MS analysis
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 278.31, ALogP 2.47, HBA 4, HBD 3, PSA 99.52, QED 0.76
Compound (SMILES): CSc1nc(O)c(C(=O)Nc2ccc(-c3cnn[nH]3)cc2)c(=O)[nH]1
InChIKey: GXZDQJWPRRTCOO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin) assessed as decrease in uric acid level
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 344.36, ALogP 1.23, HBA 7, HBD 4, PSA 136.65, QED 0.41
Compound (SMILES): O=c1c2nccnc2nc(SCc2ncc[nH]2)n1CCc1ccccc1
InChIKey: VUUJZBXOKKDKGH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.43, ALogP 2.44, HBA 7, HBD 1, PSA 89.35, QED 0.42
Compound (SMILES): CCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: HQOJWPMGNNENIR-NZIKQTDFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal His tagged recombinant human PTP1B expressed in Escherichia coli using pNPP as substrate assessed as substrate hydrolysis
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 1600.88
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2cc(-c2cccc4cccc(C)c24)n3C)C[C@@H]1CC#N
InChIKey: ZYBYKTHIGYVFTG-DQEYMECFSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant/SOS1 (unknown origin) interaction incubated for 2 hrs in presence of GTP by HTRF assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 563.71, ALogP 4.69, HBA 8, HBD 0, PSA 90.52, QED 0.3
Compound (SMILES): Cc1cccc(CN(C)C(=O)c2ccc(CN3CCN(c4nnc(NC(=O)Cc5ccccc5)s4)CC3)cc2)c1
InChIKey: LWPNEJNVKWNOPD-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 554.72, ALogP 4.62, HBA 7, HBD 1, PSA 81.67, QED 0.33
Compound (SMILES): CC(C)c1nc(-c2cnc(N)c(C(F)(F)F)c2)cn1C12CC(N3CCOCC3)(C1)C2
InChIKey: PBGYQVNFXQACEE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Biological Activity Assay: The DLK dissociation constants (Kd) have been determined in the KINOMEscan KdELECT Service at DiscoveRx. A fusion protein of full length of human DLK (amino acids 1-859) and the DNA binding domain of NFkB was expressed in transiently transfected HEK293 cells. From these HEK 293 cells, extracts were prepared in M-PER extraction buffer (Pierce) in the presence of Protease Inhibitor Cocktail Complete (Roche) and Phosphatase Inhibitor Cocktail Set II (Merck) per manufacturers' instructions. The DLK fusion protein was labeled with a chimeric double-stranded DNA tag containing the NFkB binding site (5′-GGGAATTCCC-3′) fused to an amplicon for qPCR readout, which was added directly to the expression extract (the final concentration of DNA-tag in the binding reaction is 0.1 nM).
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 421.47, ALogP 3.63, HBA 6, HBD 1, PSA 69.2, QED 0.82
Compound (SMILES): Cc1ccccc1Nc1ncc(C(=O)NC2CC(F)(F)C2)cc1NC(=O)c1cc(F)cc(C(F)(F)F)c1
InChIKey: NGXZMXRHDTWOHB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PIK3CA (unknown origin) using diC8-PIP2 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 522.45, ALogP 6.07, HBA 4, HBD 3, PSA 83.12, QED 0.34
Compound (SMILES): COc1cc(C(=O)O)cc2c1NC(C(=O)O)C1CC=CC21
InChIKey: HDUQTHDCZONVRX-UHFFFAOYSA-N
Target: DNA adenine methylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEE8
Assay: Inhibition of recombinant N-terminal 6-His tagged Escherichia coli DAM using ODN1 and ODN2 as substrate incubated for 20 mins in presence of S-adenosyl-L-methionine by high-throughput FRET assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.29, ALogP 1.93, HBA 4, HBD 3, PSA 95.86, QED 0.74
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cccc(-c2nc(NC(P(=O)(O)O)P(=O)(O)O)c3ccsc3n2)c1
InChIKey: PIVFQBVBUKWFDW-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of N-terminal His6 tagged human GGPPS expressed in Escherichia coli BL21(DE3) cells in presence of FPP and [14C]IPP by scintillation counting analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 538.39, ALogP 3.8, HBA 7, HBD 6, PSA 181.97, QED 0.19
Compound (SMILES): CC(C)(C)CN(C(=O)CCl)C1CCS(=O)(=O)C1
InChIKey: NMHVAHHYKGXBMY-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Gst-tagged human Pin1 assessed as inhibition constant measured after 14 hrs by FP binding assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 281.81, ALogP 1.29, HBA 3, HBD 0, PSA 54.45, QED 0.73
Compound (SMILES): Cc1cccc(OCC(=O)Nc2cc(C(=O)N3CCCC3)cn(C)c2=O)c1
InChIKey: WSXJJKSDELPPSQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Positive allosteric modulation of human Y4 receptor transfected with COS-7 cells co-transfected with delta6Galphaqi4-myr assessed as potentiation of pancreatic polypeptide EC20 response measured after 240 secs by calcium 2+ flux assay
Measurement: EC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 369.42, ALogP 1.95, HBA 5, HBD 1, PSA 80.64, QED 0.87
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)c1cnccc1-c1ccc(C(F)(F)F)cc1)c1ccc(F)c(C(F)(F)F)c1
InChIKey: WWVNWRHJFWKQHE-FQEVSTJZSA-N
Target: NKGD2-MICA (PROTEIN COMPLEX), Homo sapiens
UniProt: Q29983
Assay: Inhibition of NKG2D (unknown origin)/MICA (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 513.41, ALogP 5.48, HBA 3, HBD 1, PSA 62.3, QED 0.46
Compound (SMILES): COc1cc(-c2cn[nH]c2)cc2c(=O)[nH]c(C3COc4ccc(OCCN(C)C)cc4C3)nc12
InChIKey: CHSHJINQCNONGT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 461.52, ALogP 2.98, HBA 7, HBD 2, PSA 105.36, QED 0.44
Compound (SMILES): O=C(CN(Cc1ccccc1)Cc1ccco1)Nc1cccc(F)c1F
InChIKey: XVHGYXJJMITBCI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate measured for 3 mins by Ellman's method
Measurement: IC50 = 13320 nM (pChEMBL 4.880000114440918)
Descriptors: MW 356.37, ALogP 4.2, HBA 3, HBD 1, PSA 45.48, QED 0.69
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: UVJCNNGXGCEAMU-JVKIRPSHSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to human ROR1 expressed in HEK293 cells by cell based assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1669.93
Compound (SMILES): Cn1ncc2c(Nc3cccc(-c4ccccc4)c3)nc(NCCN)nc21
InChIKey: DGOVFCFZXRBQDE-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 743.6 nM (pChEMBL 6.130000114440918)
Descriptors: MW 359.44, ALogP 3.14, HBA 7, HBD 3, PSA 93.68, QED 0.49
Compound (SMILES): CCN(c1ccc(OCCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)cc1)S(=O)(=O)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: HDSSZDBWFRXBFB-MEEXYRAHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 1062.36
Compound (SMILES): CCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CN2CCC(c3ccncc3)CC2)cc1
InChIKey: XDGNKGMSZIJJFS-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue hTLR7 cells by reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 510.71, ALogP 6.39, HBA 7, HBD 1, PSA 72.86, QED 0.26
Compound (SMILES): CCc1nc(N)nc(N)c1Cc1cccc(-c2cccc(C(=O)O)c2)c1.Cl
InChIKey: XWGWPRHPOVKRJW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of wild type Plasmodium falciparum DHFR using DHF as substrate assessed as inhibition constant in presence of NADPH by UV-Vis spectrometry analysis
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 348.41, ALogP 3.16, HBA 5, HBD 3, PSA 115.12, QED 0.65
Compound (SMILES): CO[C@@]1(c2cc(C)cc(-c3cc(C)n4cnc(NC(N)=O)cc34)n2)CCOC1
InChIKey: KCNDGFPTNZEEGQ-FQEVSTJZSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding affinity to His-tagged human recombinant TYK2 JH2 (556 to 871 residues) incubated for 10 hrs by microplate reader based analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 381.44, ALogP 2.77, HBA 6, HBD 2, PSA 103.77, QED 0.72
Compound (SMILES): Cc1ccc(Sc2cc(C(=O)N3Cc4ccc(OCCC[N+](C)(C)[O-])cc4C3)ccc2O)cc1C
InChIKey: DGEMEOCCSKWKLT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity HSP90alpha (unknown origin) incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 43110 nM (pChEMBL 4.369999885559082)
Descriptors: MW 492.64, ALogP 5.66, HBA 5, HBD 1, PSA 72.83, QED 0.25
Compound (SMILES): C[C@H](NC(=O)c1ccc2[nH]c(=O)n([C@H](C)C(C)(C)C)c2c1)c1ccc(Cl)cc1
InChIKey: RRFZKCWPDPRERT-UONOGXRCSA-N
Target: N-acetyllactosaminide beta-1,3-N-acetylglucosaminyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY97
Assay: Inhibition of B3GNT2 (unknown origin) using N-acetyl-lactosamine and UDP-GlcNAc as substrate incubated for 1.5 to 2 hrs by UDP-Glo based analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 399.92, ALogP 5.08, HBA 3, HBD 2, PSA 66.89, QED 0.64
Compound (SMILES): COc1cc(OC)c(C(=O)/C=C/c2ccccc2F)c(O)c1C(=O)/C=C/c1ccccc1F
InChIKey: KCJOSTCFHXOQPP-PHEQNACWSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of Bovine XO using xanthine as substrate assessed as decrease in uric acid level measured after 10 mins by spectrophotometric analysis
Measurement: IC50 = 728 nM (pChEMBL 6.139999866485596)
Descriptors: MW 450.44, ALogP 5.48, HBA 5, HBD 1, PSA 72.83, QED 0.36
Compound (SMILES): CN(C)CCCNc1cnc(C(=O)Nc2cc(F)cc3cccnc23)cn1
InChIKey: FIZXKWDGFOFELX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 368.42, ALogP 2.78, HBA 6, HBD 2, PSA 83.04, QED 0.62
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: KSCWOJVKBKZOFQ-FKWFRFQNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity against mouse MC1R expressed in HEK293 cells assessed as increase in cAMP level incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 814.68, ALogP 0.8, HBA 7, HBD 9, PSA 258.69, QED 0.04
Compound (SMILES): O=[N+]([O-])c1cccc(Cc2nnn[nH]2)c1
InChIKey: LGTVZBSWTKWYQF-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat liver KMO
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 205.18, ALogP 0.7, HBA 5, HBD 1, PSA 97.6, QED 0.59
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(C=C5CCNCC5)cc4)c(F)c3)c2cc1OC
InChIKey: NSGWCABLFXBDMY-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 528.58, ALogP 6.59, HBA 6, HBD 3, PSA 93.74, QED 0.25
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)NC(CO)(CO)CO
InChIKey: JLFKELVBPUSMGW-KTKRTIGZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to histamine H3 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 385.59, ALogP 3.86, HBA 4, HBD 4, PSA 89.79, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CC(C)C)C(=O)NCCc1ccc(-c2ccccc2)cc1
InChIKey: KOTHAHAWGTUZAM-VVZGZWEYSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of recombinant human PEPD using Ala-Pro as substrate assessed as alanine release by measuring increase in fluorescense signal by fluorescence based analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 550.74, ALogP 3.27, HBA 5, HBD 4, PSA 124.76, QED 0.3
Compound (SMILES): Cc1cn(S(=O)(=O)c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)c(=O)[nH]c1=O
InChIKey: QTCPUQCPILDKJV-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Displacement of BODIPY-lenalidomide from human N-terminal NanoLuc-fused CRBN expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 1377 nM (pChEMBL 5.860000133514404)
Descriptors: MW 432.41, ALogP -1.16, HBA 8, HBD 2, PSA 155.48, QED 0.58
Compound (SMILES): Cc1c(-c2cc(N)c3cnc(Nc4cc(C)n(C)n4)nc3c2)cnc2c1NCCO2
InChIKey: XVMXLEGZGCDXJL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using myelin basic protein as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 402.46, ALogP 3.17, HBA 9, HBD 3, PSA 115.8, QED 0.45
Compound (SMILES): O[C@@H]1[C@H](O)C=C[C@H]1Cn1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21
InChIKey: XQUITDSAALFRRH-LNSITVRQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) assessed as inhibition constant by TR-FRET based LanthaScreen competitive binding assay
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 497.72, ALogP 2.6, HBA 7, HBD 3, PSA 96.09, QED 0.28
Compound (SMILES): O=C(Cn1cc(C(=O)C(F)(F)F)c2ccccc21)Nc1cccs1
InChIKey: SNLFEPAZMGHABM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human BXPC-3 cells assessed as reduction in IFNgamma induced kynurenine level incubated for 48 hrs by LC-MS analysis
Measurement: IC50 = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 352.34, ALogP 4.09, HBA 4, HBD 1, PSA 51.1, QED 0.72
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(F)cc1F
InChIKey: QTYRKAJCKPDQQN-UHFFFAOYSA-N
Target: GPR27-V2 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at CLuc-tagged human GPR27-V2 expressed in HEK293 cells incubated for 10 mins by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 388.39, ALogP 4.02, HBA 3, HBD 2, PSA 75.27, QED 0.69
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC2(CC2)C[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(N)=O)C(C)(C)C
InChIKey: QFTTVHGJIGPMTG-OFQRWUPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using SEQ peptide as substrate pre-incubated for 30 min followed by substrate addition measured after 4 hrs by FRET assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 502.56, ALogP 1.5, HBA 6, HBD 3, PSA 147.9, QED 0.41
Compound (SMILES): [O-][n+]1cccc(NCCc2ccc(Cl)cc2)c1
InChIKey: ZOKNCGRCXSPAFC-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 248.71, ALogP 2.63, HBA 2, HBD 1, PSA 38.97, QED 0.67
Compound (SMILES): COc1ccc(C2=C(c3cn(CCCn4ccnc4)c4ccc(OC)cc34)C(=O)NC2=O)cc1
InChIKey: DKVCPRHFJGTGJH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 456.5, ALogP 3.51, HBA 7, HBD 1, PSA 87.38, QED 0.41
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(CCOC)c3ccnc(NS(=O)(=O)C4CC4)n3)c(F)c2)n1
InChIKey: CWGSSVVIDYOUNX-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 530.58, ALogP 3.13, HBA 9, HBD 2, PSA 145.29, QED 0.36
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCCC1C(=O)O
InChIKey: JKKHUZMARVOQRC-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 interaction incubated for 1 hr by HTRF assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 479.96, ALogP 5.5, HBA 5, HBD 1, PSA 68.23, QED 0.5
Compound (SMILES): Cc1cncn1-c1ccc(C(=O)Nc2cc(F)c(F)cc2C(=O)O)nn1
InChIKey: GUELXUFAEFUKPJ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING in human THP1-Blue ISG cells incubated for 24 hrs in presence of PMA by luciferase reporter assay
Measurement: EC50 = 22770 nM (pChEMBL 4.639999866485596)
Descriptors: MW 359.29, ALogP 2.2, HBA 6, HBD 2, PSA 110, QED 0.74
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1cccc(Cl)c1.Cl
InChIKey: NTMDCIITEAOVHI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae AchE1 using acetylthiocholine iodide as substrate by spectrophotometric Ellman's method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.84, ALogP 2.87, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc(C)n3Cc3ccc(Cl)cn3)cc12
InChIKey: HVBQLGWWTGUETJ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of His tagged human recombinant CDK8/Cyclin C expressed in baculovirus expression system incubated for 15 mins by FRET-based LanthaScreen binding competition assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 338.8, ALogP 3.53, HBA 5, HBD 1, PSA 72.28, QED 0.62
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CCCN([C@@H]3CCOC3)C2)s1
InChIKey: IEQMWYUTDGVAMD-CVEARBPZSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 531.04, ALogP 3.85, HBA 10, HBD 1, PSA 111.59, QED 0.46
Compound (SMILES): Cc1cc(C#N)ccc1NC(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SNTYWZOZKXLYFK-QPXQOZNCSA-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 incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 474.48, ALogP 0.85, HBA 11, HBD 4, PSA 177.13, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1cccc2c1C(=O)C(=O)N2C
InChIKey: FEWLZFWSZHIFPY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type N-terminal His-tagged c-Abl (2 to 1130 residues) (unknown origin) expressed in Sf21 insect cells using Tk-substrate preincubated for 5 mins followed by substrate addition and measured after 40 mins in the presence of ATP by HTRF based FRET assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 565.6, ALogP 4.92, HBA 6, HBD 2, PSA 84.99, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCc2cccc(B(O)O)c2)cc1
InChIKey: YPEGTILDHVQISR-IBGZPJMESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20s constitutive proteasome beta-5c
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 475.38
Compound (SMILES): Cn1cc(-c2ccnc(Nc3ccc(Cl)c(OCCOCCn4ccnc4[N+](=O)[O-])c3)n2)c2ccccc21
InChIKey: OLLQYECYDXUUIF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by mobility shift assay
Measurement: IC50 = 2671 nM (pChEMBL 5.570000171661377)
Descriptors: MW 533.98, ALogP 5.23, HBA 10, HBD 1, PSA 122.16, QED 0.14
Compound (SMILES): O=C(NCCCCCNc1c2c(nc3ccccc13)CCCC2)C1CCN(C(=O)c2ccccn2)CC1
InChIKey: IZNBACCYGFHUTP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured every min for 10 mins by DTNB based Ellman's assay
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 499.66, ALogP 4.76, HBA 5, HBD 2, PSA 87.22, QED 0.41
Compound (SMILES): O=C(CCN1CCC(O)(c2ccccc2)C1)c1ccc2c(c1)OCCO2
InChIKey: XJVJPVLPZVERKG-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 353.42, ALogP 2.62, HBA 5, HBD 1, PSA 59, QED 0.84
Compound (SMILES): Fc1cc(F)cc(CNc2cnc3[nH]cc(-c4ccc(C(F)(F)F)cc4)c3c2)c1
InChIKey: GIUDIYZVSXHPDJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human 130-end recombinant CLK1 assessed as remaining activity using ERMRPRKRQGSVR as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 403.35, ALogP 6.14, HBA 2, HBD 2, PSA 40.71, QED 0.4