lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O
InChIKey: UIUYPHONWLBVQL-ZWCPXBSBSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 4403.9
Compound (SMILES): CCOc1ccc(N)cc1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: MUYYZQVSUWCEQX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 324.3, ALogP 3.94, HBA 3, HBD 2, PSA 64.35, QED 0.84
Compound (SMILES): CCCCC/C=C\[C@H](C)/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)CO
InChIKey: PIXIFXDTGSNYLW-VVFVXTANSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat CB1 receptor stably expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 5 mins by Lance Ultra cAMP assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 392.58, ALogP 5.27, HBA 4, HBD 2, PSA 66.76, QED 0.2
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)c3cc4cccc(Cl)c4[nH]3)C[C@@H]21
InChIKey: RIXWUAHZNHABEW-DUUCEYBISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal 6-his tagged SARS-CoV-2 main protease expressed in Escherichia coli BL-21-Gold(DE3) cells using DabcylKTSAVLQSGFRKM-(Edan) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based Spectramax M2e microplate reader based analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 470.96, ALogP 2.13, HBA 4, HBD 3, PSA 111.37, QED 0.56
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ccc4c(-c5cn[nH]c5)n[nH]c4c3)c2)no1
InChIKey: YLFOEWCQIJLDKM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 456.51, ALogP 5.63, HBA 6, HBD 5, PSA 136.55, QED 0.23
Compound (SMILES): COC(=O)CNC(=O)N[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: NKRHHNIOWNSGNH-LLYXLEJJSA-N
Target: Peroxiredoxin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06830
Assay: Inhibition of recombinant PRDX1 (unknown origin) using H2O2 as substrate preincubated for 0.5 hrs followed by substrate addition by TRX-TrxR-NADPH coupling assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 536.71, ALogP 5.84, HBA 5, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): CN1c2ccccc2Sc2ccc(C(=O)c3c(-c4ccc([N+](=O)[O-])cc4)nc4ccccn34)cc21
InChIKey: BISHDQAUZRQVTQ-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of human MARK4 expressed in Escherichia coli preincubated for 1 hr followed by ATP addition and measured after 30 mins by colorimetric assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 478.53, ALogP 6.37, HBA 7, HBD 0, PSA 80.75, QED 0.17
Compound (SMILES): O=C1c2cccc3c(S(=O)(=O)NCc4ccc(F)cc4)ccc(c23)C(=O)N1CCN1CCCCC1
InChIKey: HLVFOOOFNCDRMR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to recombinant PLK1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 495.58, ALogP 3.54, HBA 5, HBD 1, PSA 86.79, QED 0.51
Compound (SMILES): CCOc1ccc(NC(=O)C(C)C)cc1C(=O)NC(C)c1cccc(-c2nccs2)c1
InChIKey: GGILFLQLRYSOLS-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14721
Assay: Inhibition of human KV2.1 stably expressed in HEK293 cells by whole cell patch-clamp assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 437.57, ALogP 5.29, HBA 5, HBD 2, PSA 80.32, QED 0.5
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2Nc2cccc(C(F)(F)F)c2)n1
InChIKey: DIORGMDYHXVSAK-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Binding affinity to Mycobacterium tuberculosis DprE1 assessed as dissociation constant by biolayer interferometry
Measurement: Kd = 24960 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.34, ALogP 3.59, HBA 5, HBD 2, PSA 75.6, QED 0.74
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2ccco2)no1
InChIKey: JPCRURWYDRIQCT-GDNBJRDFSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 392.42, ALogP 4.7, HBA 5, HBD 3, PSA 109.4, QED 0.56
Compound (SMILES): COc1ccc(-c2snnc2-c2cc(C(C)C)c(O)cc2O)cc1
InChIKey: OCKCVMKASHLWDW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human N-terminal his tagged Hsp90alpha (1 to 241 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by Fluorescent thermal shift assay
Measurement: Kd = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 342.42, ALogP 4.42, HBA 6, HBD 2, PSA 75.47, QED 0.73
Compound (SMILES): Cc1cnc2[nH]ccc2c1-c1ccc(NC(=O)[C@H](N)CC(C)C)cc1
InChIKey: ABXCJWRVCXWEGV-QGZVFWFLSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 336.44, ALogP 3.85, HBA 3, HBD 3, PSA 83.8, QED 0.66
Compound (SMILES): N=c1c2cc(-c3ccccc3)oc2ncn1/N=C/c1ccc(Br)cc1
InChIKey: RXCDGIJGHSUDRX-AMFSKMFESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 393.24, ALogP 4.42, HBA 5, HBD 1, PSA 67.17, QED 0.52
Compound (SMILES): Cc1cccc(F)c1N1CCC(N2C(=O)N(Cc3ccccc3C(F)(F)F)c3ccccc3C2C)CC1
InChIKey: ZYCSKCXVVFBZRO-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: In Vitro Assay: Adherent cells (CHO-K1 C5AR1 beta-arrestin cell line, DiscoverX, CA USA) are washed with PBS, detached by incubation with Dissociation Buffer (Gibco Cat #13151-014, 2 ml per 165 cm2 dish) for 3 minutes, then washed with 10 ml PBS (without Mg++ and Ca++) and counted. 7′500 cells/384-well are seeded out in 384-well plates (Cell culture plate MTP384 white Polystyrene, Corning, Cat #3570) in 20 μI/well Cell plating medium (F12 HAMs/10% FCS/1% P/S) and incubated at 37° C./5% CO2/24 h. 5 μl Antagonist at 6-fold end concentration or DMSO control is added to assay medium and subsequently 5 μl 1-10 nM C5a agonist at 6 fold end concentration. Cells are centrifuged for 1 min at 1000 rpm and incubated for 1.5 hour in at 37° C. Plates are equilibrated at room temperature for several minutes before adding 12 μI/well Detection Reagent (PathHunter Detection Kit, DiscoverX, Cat #93-0001). Plates are centrifuged for 1 min at 1000 rpm and incubated for 45 minutes at RT before being measured on a Fluostar Optima, BMG Labtech. IC50 values are calculated from a serial dilution range of antagonist using inhouse software and given in nmol/l.
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 511.56, ALogP 7.33, HBA 2, HBD 0, PSA 26.79, QED 0.34
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ccc4c(-c5cn[nH]c5)n[nH]c4c3)c2)n(C(C)(C)C)n1
InChIKey: JGYIFTWOLKSRDJ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 511.63, ALogP 6.59, HBA 6, HBD 5, PSA 128.34, QED 0.18
Compound (SMILES): CNC(=O)C[C@H](CC1CCN(C(=O)Cc2ccc3[nH]c(=O)cc(C)c3c2)CC1)NC(=O)c1ccc(-c2ccccc2)cn1
InChIKey: KONIAWXAEVQCES-MHZLTWQESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin)
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 579.7, ALogP 4, HBA 5, HBD 3, PSA 124.26, QED 0.28
Compound (SMILES): Fc1ccc(-c2ccncc2-n2cncc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(Cl)c1
InChIKey: QRRKNFXXVMREEW-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 by TR-FRET analysis
Measurement: EC50 < 10 nM (pChEMBL 8)
Descriptors: MW 485.79, ALogP 7.43, HBA 3, HBD 0, PSA 30.71, QED 0.28
Compound (SMILES): CCCCc1ccc(COc2ccc(/C=C/C=C3C(=O)NC(=O)NC3=O)cc2)cc1
InChIKey: KLTPCJDKNBJUHR-GQCTYLIASA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 404.47, ALogP 3.91, HBA 4, HBD 2, PSA 84.5, QED 0.52
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C(C)C)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: VRWGJEGSNQCDOR-ZWKOTPCHSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 507.57, ALogP 2.47, HBA 8, HBD 2, PSA 120.3, QED 0.37
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCCNC1=O)C2(C)C
InChIKey: DGVNIEAIBBZBMO-KBCNZALWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal hexa-histidine tagged SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using HiLyte Fluor 488TM-ESATLQSGLRKAK-QXL520TM-NH2 as substrate by FRET assay
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 513.56, ALogP 1.49, HBA 5, HBD 3, PSA 131.4, QED 0.5
Compound (SMILES): CC(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)C(Cc2cccc4ccccc24)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](C(N)=O)CSCCC3=O
InChIKey: GVJHKMIOHIOQIP-CSULOYFPSA-N
Target: Thymic stromal lymphopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: Q969D9
Assay: Binding affinity to TEV cleavable N-terminal 6xHN/ C-terminal Avi-tagged biotinylated human TSLP (29 to 159 residues) transfected in human Expi293F cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1893.18
Compound (SMILES): NCc1ccc(CN2CCC(CCN3C(=O)c4ccccc4C3=O)CC2)cc1
InChIKey: ZJWFXDPQIPCHJF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 1535 nM (pChEMBL 5.809999942779541)
Descriptors: MW 377.49, ALogP 3.04, HBA 4, HBD 1, PSA 66.64, QED 0.79
Compound (SMILES): CN(CCN)Cc1ccccc1OCc1ccc(-c2ccccc2)cc1.Cl.Cl
InChIKey: AVWYTPYJFCZPDK-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 346.47, ALogP 4.32, HBA 3, HBD 1, PSA 38.49, QED 0.66
Compound (SMILES): COc1ccc(-c2cccc(COc3ccc(OCC(=O)O)c(F)c3)c2)c(C)c1
InChIKey: QLKAZDYSJFQTRN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human recombinant FFA1 stably expressed in CHO cells assessed as increase in calcium flux by Fluo4-AM dye based FLIPR assay
Measurement: EC50 = 56.9 nM (pChEMBL 7.25)
Descriptors: MW 396.41, ALogP 4.85, HBA 4, HBD 1, PSA 64.99, QED 0.59
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1cccc(-c2ccncc2)c1
InChIKey: XRGXDUCTNDYOPY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Allosteric inhibition of human recombinant AurkA kinase domain (123 to 403 residues) expressed in Escherichia coli Rosetta cells incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 332.36, ALogP 3.41, HBA 4, HBD 1, PSA 60.45, QED 0.8
Compound (SMILES): CC(C)(C)NP(=O)(NC(C)(C)C)c1nncc2c1CC1CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2
InChIKey: ZIGDITICULVAJV-BMQKOIKESA-N
Target: Cytochrome P450 7A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22680
Assay: Binding affinity to recombinant human CYP7A1 assessed as substrate-type binding by measuring dissociation constant by spectrophotometric titration method
Measurement: Kd = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 516.71, ALogP 5.39, HBA 4, HBD 3, PSA 87.14, QED 0.47
Compound (SMILES): O=C(Nc1cccc(-c2cn[nH]c2)c1)C1CN(c2cccc(Cl)c2)N(c2cccc(Cl)c2)C1=O
InChIKey: RQMPOPBIQZOZBC-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of Escherichia coli K12 His-tagged MurA expressed in Escherichia coli BL21 cells using UNAG as substrate pre incubated for 15 mins followed by substrate addition and measured after 15 mins by microplate reader analysis
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 492.37, ALogP 5.41, HBA 4, HBD 2, PSA 81.33, QED 0.37
Compound (SMILES): Cl.O=C(Cc1cccs1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: NMZTYFMMLJHPKN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Naloxone from MOR (unknown origin) expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by scintillation counter method
Measurement: Ki = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 404.58, ALogP 5.03, HBA 3, HBD 0, PSA 23.55, QED 0.55
Compound (SMILES): Clc1ccc2c(c1)CC1(CCOCC1)Cc1nnc([C@H]3CC[C@H](Oc4ccccn4)CC3)n1-2
InChIKey: VVNYWTLIUKPJGZ-XGAFWQRZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 465, ALogP 5.32, HBA 6, HBD 0, PSA 62.06, QED 0.52
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c(C)c1NC(=O)[C@H](O)c1ccco1
InChIKey: XSBCFLGDNDHVIP-ZDQJCKGKSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 (1 to 590) expressed in Escherichia coli using tubulin as substrate incubated for 5 mins in presence of [gamma-32P]-ATP by radiometric assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 542.57, ALogP 5.02, HBA 5, HBD 5, PSA 136.46, QED 0.21
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3ccc4[nH]ccc4c3)nn2)nc(N)n1
InChIKey: CYEFGYPIAQKJEJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 1012 nM (pChEMBL 6)
Descriptors: MW 406.45, ALogP 3.69, HBA 7, HBD 2, PSA 122.09, QED 0.47
Compound (SMILES): COc1ccc2nc(N3CCCCC3)c(-c3cc(-c4cccc(O)c4)[nH]c(=S)c3C#N)cc2c1
InChIKey: YEQILMUTFWLAAX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by ADP Glo luminescent assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 468.58, ALogP 6.2, HBA 6, HBD 2, PSA 85.17, QED 0.35
Compound (SMILES): O=C(CO)N1CCC2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5cn[nH]c5)c4c3C2)C1
InChIKey: RPVTZCAFWIIYBU-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP1-Dual cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 = 5860 nM (pChEMBL 5.230000019073486)
Descriptors: MW 419.31, ALogP 3.56, HBA 3, HBD 3, PSA 85.01, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)N2CCN(CCCC3OC(=O)c4ccccc43)CC2)cc1.Cl
InChIKey: ZOVJIOMMZOYISG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 378.47, ALogP 3.44, HBA 4, HBD 0, PSA 49.85, QED 0.75
Compound (SMILES): Cc1nn(C(C)c2nn(-c3cccnc3)c3cc(F)ccc23)c2ncnc(N)c12
InChIKey: FIGJGGMOHOJXFU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 388.41, ALogP 3.2, HBA 8, HBD 1, PSA 100.33, QED 0.51
Compound (SMILES): C[C@@H](Nc1c[nH]c(=O)c(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)c1)c1cc(F)cc(F)c1
InChIKey: YEGXADASXTZKKP-QGZVFWFLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) by ELISA
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 481.55, ALogP 3.83, HBA 5, HBD 3, PSA 80.47, QED 0.48
Compound (SMILES): COc1ccc(-c2noc(C)c2-c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: RFMZITXZPYNTOS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 371.44, ALogP 5.9, HBA 4, HBD 0, PSA 44.49, QED 0.42
Compound (SMILES): Fc1ccc(Nc2ncnc3ccc(-c4c[nH]c5ncccc45)cc23)c(F)c1
InChIKey: UWMXKOHTMOEUML-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 373.37, ALogP 5.19, HBA 4, HBD 2, PSA 66.49, QED 0.46
Compound (SMILES): CC(C)=C1C(=O)Nc2cc(-c3cnn(C)c3)c(NS(=O)(=O)c3ccccc3F)cc21
InChIKey: NBIKVVDURUWVJW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 426.47, ALogP 3.77, HBA 5, HBD 2, PSA 93.09, QED 0.62
Compound (SMILES): COc1cc(-c2cc(=O)c3c(O)cc4c(c3o2)C=CC(C)(C)O4)ccc1O
InChIKey: AGOMJPUUTGWSSH-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in mouse BMDM cells assessed as reduction in IL-1beta release by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.37, ALogP 4.06, HBA 6, HBD 2, PSA 89.13, QED 0.71
Compound (SMILES): COC(=O)c1ccc(-c2cn(Cc3cc(C(F)(F)F)ccc3OC)nn2)cc1
InChIKey: UGKXWRGLLOSBNE-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 treated mouse J774.A1 cells assessed as inhibition of ATP-stimulated IL-1beta secretion pre-incubated for 30 mins followed by ATP addition measured after 30 mins by ELISA
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 391.35, ALogP 3.81, HBA 6, HBD 0, PSA 66.24, QED 0.62
Compound (SMILES): CC[C@H](CO)NC(=O)c1cc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)cs1
InChIKey: NJEKCFJYMFUHPJ-GOSISDBHSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Binding affinity to GST tagged ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells incubated for 1 hr by fluorescence based lanthascreen assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 409.49, ALogP 4.6, HBA 4, HBD 3, PSA 78.01, QED 0.44
Compound (SMILES): O=c1nc(NCc2ccccc2)[nH]c2c1CN(Cc1ccc(Cl)c(Cl)c1)CC2
InChIKey: UCKBOACQHLVKGB-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 415.32, ALogP 4.25, HBA 4, HBD 2, PSA 61.02, QED 0.65
Compound (SMILES): Cc1cc(OCc2cccc(Br)c2)cc2oc(=O)c(CC(=O)O)c(C)c12
InChIKey: NSYQZXYVKFLXFN-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Homo sapiens
UniProt: P40879
Assay: Inhibition of DRA (unknown origin) expressed in FRT cells coexpressing iodide-sensitive YFP assessed as reduction in iodine flux measured after 10 mins by fluorescence based assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 417.25, ALogP 4.38, HBA 4, HBD 1, PSA 76.74, QED 0.62
Compound (SMILES): C=C(C)C(=O)Nc1ccccc1-c1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1C
InChIKey: OHVOBPXDRXREPU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-fused RORgamma LBD (unknown origin) expressed in HEK293T cells incubated for 48 hrs by luciferase based assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 476.6, ALogP 5.15, HBA 4, HBD 2, PSA 92.34, QED 0.44
Compound (SMILES): C[C@@H](N)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1
InChIKey: PQGFLCPJFFDDGN-VHSKPIJISA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using L-arginine hydrochloride as substrate assessed as inhibition of urea production incubated for 20 mins by colorimetric analysis
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 287.13
Compound (SMILES): Cc1c(COc2ccc3c(n2)CCN(CCO)C3)cccc1-c1ccccc1Cl
InChIKey: GEQGZBHWUQQZNN-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/PD-L1 interaction by HTRF analysis
Measurement: IC50 = 216.35 nM (pChEMBL 6.670000076293945)
Descriptors: MW 408.93, ALogP 4.64, HBA 4, HBD 1, PSA 45.59, QED 0.64
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NC12CCC(NC(=O)COc3ccc(Cl)cc3)(CC1)CC2
InChIKey: CAWFICHNAZTUPD-UHFFFAOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P18848
Assay: Activation of ATF4 ( unknown origin) expressed in human H4 cells incubated for 24 hrs by reporter gene assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 477.39, ALogP 4.53, HBA 4, HBD 2, PSA 76.66, QED 0.59
Compound (SMILES): NCc1cccc(NCc2ccc(-c3ccc(C(=O)O)c(O)c3)s2)c1
InChIKey: CMKYNCBFRIECMG-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Binding affinity to his-tagged NDM-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as substrate hydrolysis by measuring inhibition constant using imipenem as substrate in presence of 10 uM of Zinc by Michaelis-menten equation based analysis
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 354.43, ALogP 3.89, HBA 5, HBD 4, PSA 95.58, QED 0.54
Compound (SMILES): O=C(Nc1ccc2scnc2c1)c1cccc(-c2ccncc2)c1
InChIKey: NJENVQDBUFJYRZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Allosteric inhibition of human recombinant AurkA kinase domain (123 to 403 residues) expressed in Escherichia coli Rosetta cells incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 19730 nM (pChEMBL 4.710000038146973)
Descriptors: MW 331.4, ALogP 4.61, HBA 4, HBD 1, PSA 54.88, QED 0.6
Compound (SMILES): CNCCN(C)Cc1ccccc1OCc1ccc(Cl)c(Cl)c1.Cl.Cl
InChIKey: QIVQLDAOIIGVRD-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 353.29, ALogP 4.22, HBA 3, HBD 1, PSA 24.5, QED 0.77
Compound (SMILES): Cc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3cnccc3c2)cnc1N
InChIKey: OVNPXPGETMPUTL-VBKZILBWSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells incubated for 24 hrs by SDMA in-cell western assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 403.49, ALogP 3.46, HBA 5, HBD 2, PSA 101.21, QED 0.64
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNCC1)CCCCCOc1cc(C#N)ccc1CN3
InChIKey: YPJSFIQDRPQLPZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length N-terminal GST-tagged human CDK2 (1 to 298 residues)/cyclin E1 (1 to 410 residues) expressed in Sf21 cells using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 488.64, ALogP 4.1, HBA 9, HBD 2, PSA 103.4, QED 0.57
Compound (SMILES): COc1ccc2c(c1)c(-c1nc(N)nnc1-c1cn(C)c3ccc(Br)cc13)cn2C
InChIKey: AOVVDIKOAGOMRW-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human PDK1 by ADPGlo Kinase Assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 463.34, ALogP 4.54, HBA 7, HBD 1, PSA 83.78, QED 0.42
Compound (SMILES): N#Cc1c(N)ncnc1-c1cnn(Cc2ccc(F)c(F)c2)c1
InChIKey: XIBXZPKIDAMNCF-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis H37Ra pantothenate synthetase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 312.28, ALogP 2.12, HBA 6, HBD 1, PSA 93.41, QED 0.8
Compound (SMILES): CO[C@H]1C[C@H]2[C@@H]([C@H](OC)C[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCC(=O)N3CCCC3)[C@@]12C
InChIKey: NLHGVHZZTFWQAR-HKTKHSLASA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 (unknown origin)
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 489.74, ALogP 5.29, HBA 4, HBD 1, PSA 59, QED 0.55
Compound (SMILES): CC(C)c1cc(-c2cncn2-c2ccc(F)cc2)c(O)cc1O
InChIKey: PEXJRVZAOZAYCB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human N-terminal his tagged Hsp90alpha (1 to 241 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by Fluorescent thermal shift assay
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 312.34, ALogP 4.21, HBA 4, HBD 2, PSA 58.28, QED 0.76
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1ccc(C2CC2)c(C(N)=O)c1O
InChIKey: PYGWVVLVGYJYLJ-WMLDXEAASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP formation preincubated with compound for 10 mins followed by forskolin induction and measured after 30 mins by HTRF analysis
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 311.43, ALogP 4.38, HBA 2, HBD 2, PSA 63.32, QED 0.81
Compound (SMILES): CN(Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1)Cc1nccs1
InChIKey: OEWYFSMFZVYMCC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 6560 nM (pChEMBL 5.179999828338623)
Descriptors: MW 422.51, ALogP 3.95, HBA 7, HBD 1, PSA 75.8, QED 0.43
Compound (SMILES): COc1ccc(CC2CCN(C(=O)c3cccc(O)c3)CC2)cc1Sc1cc(C(F)(F)F)ccn1
InChIKey: JQOBMFBDQHSDTD-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 502.56, ALogP 6.06, HBA 5, HBD 1, PSA 62.66, QED 0.44
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNCC1)CCCCCOc1ccccc1CN3
InChIKey: NRKPJTBUHZKLGS-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: Ki = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 463.63, ALogP 4.23, HBA 8, HBD 2, PSA 79.61, QED 0.6
Compound (SMILES): CCCCCCCCCc1cc(OC)cc(=O)[nH]1
InChIKey: RTUDHHFSWFOIHC-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 251.37, ALogP 3.68, HBA 2, HBD 1, PSA 42.09, QED 0.68
Compound (SMILES): O=c1nc(NCc2cccc(F)c2)[nH]c2c1CN(Cc1ccccc1)CC2
InChIKey: QLFJKUXTDWFRGN-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.42, ALogP 3.08, HBA 4, HBD 2, PSA 61.02, QED 0.73
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(-c3ccc(Br)cc3)o2)C(=O)N1
InChIKey: LNBTWIVKVWQVDV-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.15, ALogP 2.46, HBA 4, HBD 2, PSA 88.41, QED 0.64
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CO)NC1=O
InChIKey: GSRPQGWBKLMOGQ-YWTNPKNRSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to recombinant His-tagged human TIM-3 expressed in HEK293 assessed as dissociation constant by SPR analysis
Measurement: Kd = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 1255.31
Compound (SMILES): Cc1c(NC(=O)c2ccc(CN[C@@H](C)CO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN(C)CCO)cn2)c1C.Cl.Cl.Cl
InChIKey: YZVCMNLTRYUMCX-NNUMAELLSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of human PD-1 expressed in Jurkat T cells co-transfected with NFAT response element/human PD-L1 expressed in CHO-K1 cells co-expressing cell surface protein and TCR ligand preincubated with CHO-K1 cells followed by Jurkat cell addition and measured after 6 hrs by Bio-Glo reagent based luminescence microplate reader analysis
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 596.73, ALogP 4.16, HBA 8, HBD 5, PSA 139.71, QED 0.16
Compound (SMILES): CCCCN1c2ccccc2Sc2ccc(C(=O)c3c(-c4ccc(Br)cc4)nc4ccccn34)cc21
InChIKey: GFAHLIRCVJRNMT-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of human MARK4 expressed in Escherichia coli preincubated for 1 hr followed by ATP addition and measured after 30 mins by colorimetric assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 554.51, ALogP 8.4, HBA 5, HBD 0, PSA 37.61, QED 0.2
Compound (SMILES): CCC[C@H](N)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1
InChIKey: IPVDBMOZTUUERV-OUJBWJOFSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using L-arginine hydrochloride as substrate assessed as inhibition of urea production incubated for 20 mins by colorimetric analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 315.18
Compound (SMILES): CC(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](C(N)=O)CSCCC3=O
InChIKey: YMEAICUDMWVBEE-AKSVVZABSA-N
Target: Thymic stromal lymphopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: Q969D9
Assay: Binding affinity to TEV cleavable N-terminal 6xHN/ C-terminal Avi-tagged biotinylated human TSLP (29 to 159 residues) transfected in human Expi293F cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1853.12
Compound (SMILES): O=C1Cc2ccc(C(=O)N3CCN(c4ccc(-c5cccc(Cl)c5)cn4)CC3)cc2N1
InChIKey: JKBOABOLUIZKGD-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL preincubated for 10 mins followed by substrate addition and measured every 10 sec for 10 mins
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 432.91, ALogP 3.86, HBA 4, HBD 1, PSA 65.54, QED 0.68
Compound (SMILES): Cn1cc(C[C@@H](N)C(=O)N2C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C2)c2ccccc21
InChIKey: LDWBTFHHCJWVEY-GQWAEJPESA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using L-arginine hydrochloride as substrate assessed as inhibition of urea production incubated for 20 mins by colorimetric analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 416.29
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2cnc[nH]2)no1
InChIKey: YONGDOSHIZGABP-NSIKDUERSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 392.42, ALogP 3.83, HBA 5, HBD 4, PSA 124.94, QED 0.5
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccc(NC(=O)Nc3ccccc3)cc2)nc1O
InChIKey: ZHDZMAWHUOGZQW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST-tagged human recombinant c-MET (956 to 1390 residues) expressed in Baculovirus infected Sf9 cell expression system by ELISA analysis
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 440.89, ALogP 6.29, HBA 4, HBD 3, PSA 98.04, QED 0.35
Compound (SMILES): COc1ccccc1OCC1CN(C(=O)C2CCC(N(Cc3ccc(F)cc3)C(=O)OC(C)(C)C)CC2)CCO1
InChIKey: ASQLZTBQCHFXRN-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity against human FXR transfected in HEK293T cells co-transfected with pCDNA-hFXR and pRL-TK incubated for 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 556.68, ALogP 5.44, HBA 6, HBD 0, PSA 77.54, QED 0.43
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(NC(=O)Nc4ccccc4)cc3)nc(O)c2C#N)cc1
InChIKey: SNXZUTHORCCCOO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST-tagged human recombinant c-MET (956 to 1390 residues) expressed in Baculovirus infected Sf9 cell expression system by ELISA analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 436.47, ALogP 5.65, HBA 5, HBD 3, PSA 107.27, QED 0.37
Compound (SMILES): N#CCc1cn(-c2cccc(NC3CCCN(C(=O)C4CC4)C3)c2)c(-c2ccc3ccccc3c2)n1
InChIKey: MAACZSCHHJKDPJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) by HotSpot assay
Measurement: IC50 = 143.2 nM (pChEMBL 6.840000152587891)
Descriptors: MW 475.6, ALogP 5.57, HBA 5, HBD 1, PSA 73.95, QED 0.4
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CCC(Nc3ncc(C#N)c(-c4cnn(CC(F)(F)F)c4)n3)CC2)c1
InChIKey: RCNKCTKLWHVLHI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of N-terminal GST-tagged full-length human CDK2(1 to 298 residues) /FLAG-tagged human Cyclin E1 (1 to 410 residues) expressed in baculovirus-infected Sf21 cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 495.49, ALogP 1.77, HBA 10, HBD 1, PSA 134.62, QED 0.55
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCc2ccccc2CN3)CCOCC1
InChIKey: WRUPOOCNYKMMMP-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.59, ALogP 4.79, HBA 7, HBD 2, PSA 76.37, QED 0.57
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CN(CCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)C3)cc2F)N1CC(F)(F)CO
InChIKey: XXGISHVVRYYHCS-SONOPUAISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to Estrogen receptor in human MCF7 cells assessed as inhibition constant incubated for 24 hrs in presence of [3H]-estradiol by scintillation counting analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 728.72, ALogP 6.29, HBA 6, HBD 3, PSA 88.67, QED 0.17
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(NC(=O)Nc4ccccc4)cc3)nc(O)c2C#N)cc1
InChIKey: HJBJDOWJXRJZNS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST-tagged human recombinant c-MET (956 to 1390 residues) expressed in Baculovirus infected Sf9 cell expression system by ELISA analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 420.47, ALogP 5.95, HBA 4, HBD 3, PSA 98.04, QED 0.38
Compound (SMILES): COc1ccc(CCNC(=O)CCCCn2c(=O)c3ccccc3n(Cc3cccc(Cl)c3)c2=O)cc1OC
InChIKey: FRTNBSDXSDTPQA-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human recombinant CES2 activity assessed as fluorescence of the AP product using Benz-AP as substrate
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 550.06, ALogP 4.41, HBA 7, HBD 1, PSA 91.56, QED 0.26
Compound (SMILES): O=C(Nc1ccc(Cl)c(F)c1)c1ccc2c(c1)OCCO2
InChIKey: LJVSOYAPWRTBDY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A incubated for 15 mins by Amplex Red reagent and horseradish peroxidase based fluorescence microplate reader analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 307.71, ALogP 3.5, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): Cn1cc(CNCc2ccc(CN)cc2)c2cc(C(=O)NCCN3CCNCC3)ccc21
InChIKey: GFAXQCAMJCJGEA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human haspin preincubated for 30 mins followed by ATP and ULight-histone H3 peptide/ULight-eIF4E binding protein addition and measured after 2 hrs by LANCE Ultra TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 434.59, ALogP 1.56, HBA 6, HBD 4, PSA 87.35, QED 0.41
Compound (SMILES): O=C(c1ccc2ccc(=O)[nH]c2c1)N1CCN(c2ccc(-c3cc(F)cc(Cl)c3)cn2)CC1
InChIKey: DSIWAOPKBIQLSC-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL preincubated for 10 mins followed by substrate addition and measured every 10 sec for 10 mins
Measurement: IC50 = 59.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 462.91, ALogP 4.35, HBA 4, HBD 1, PSA 69.3, QED 0.49
Compound (SMILES): CCOc1ccc(NC(=O)C(C)C)cc1C(=O)NC(C)c1cccc(Br)c1
InChIKey: VJBGQNHPMIMFDB-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14721
Assay: Inhibition of human KV2.1 stably expressed in HEK293 cells by whole cell patch-clamp assay
Measurement: IC50 ~ 1000 nM (pChEMBL 6)
Descriptors: MW 433.35, ALogP 4.93, HBA 3, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): Cc1ccc(OCCN)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(C#N)s2)c1
InChIKey: CELAOFOLFMGHRU-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 405.52, ALogP 4.42, HBA 5, HBD 2, PSA 88.14, QED 0.61
Compound (SMILES): CCOc1ccc(C[C@@H](NC(=O)CC)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C)cc1
InChIKey: HVJJJQKBRUTERR-UCBUJTIVSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red fluorescent probe from SNAP-tagged human vasopressin V2 receptor expressed in HEK293 cells assessed as inhibition constant measured every 1 min for 1 hr by HTRF assay
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 1216.46
Compound (SMILES): CC(C)CC(CN)C(=O)Nc1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: TXVBJUVOCGLXHC-UHFFFAOYSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 336.44, ALogP 3.79, HBA 3, HBD 3, PSA 83.8, QED 0.64
Compound (SMILES): Cc1cccc(-c2c[nH]c3ccnc(Nc4ccc(Oc5ccnc6cc(OCC(C)(C)O)ccc56)c(F)c4)c3c2=O)c1
InChIKey: OZIZRJFBDUUQNT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) by FRET based Z'-LYTE assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 576.63, ALogP 7.27, HBA 7, HBD 3, PSA 109.36, QED 0.17
Compound (SMILES): CNC(=O)c1ncn2cc(-c3c(F)ccc(NS(=O)(=O)c4cc(C#N)cnc4OC)c3F)ccc12
InChIKey: SSLJTNRXSFBMNK-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin) using GFP-eIF2alpha as substrate incubated for 1.5 hrs in presence of ATP by plate reader analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 498.47, ALogP 2.72, HBA 8, HBD 2, PSA 138.48, QED 0.42
Compound (SMILES): Cl.O=C1COc2c(C(O)CNCCCCc3ccccc3)ccc(O)c2N1
InChIKey: BYWZKWGUQVYQAJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 0.02239 nM (pChEMBL 10.649999618530273)
Descriptors: MW 356.42, ALogP 2.37, HBA 5, HBD 4, PSA 90.82, QED 0.43
Compound (SMILES): CNCCN(C)Cc1ccccc1OCc1ccc(-c2cncs2)cc1.Cl.Cl
InChIKey: JXJBLPMTPSTDTB-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 367.52, ALogP 4.04, HBA 5, HBD 1, PSA 37.39, QED 0.62
Compound (SMILES): COc1nnc(-c2ccc3c(c2)nc(CN2CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC2)n3C[C@@H]2CCO2)[nH]1
InChIKey: NZRKMHYXVVJZDS-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity human GLP-1R stably expressed in HEK293 cells assessed as reduction in intracellular cAMP level incubated for 30 mins by multiplate reader analysis
Measurement: EC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 618.11, ALogP 5.77, HBA 9, HBD 1, PSA 103.21, QED 0.21
Compound (SMILES): Cc1cccc2c1ccc1cc(C(C)C)c3c(c12)O[C@H](OC(=O)/C=C/c1ccc(O)c(O)c1)[C@H](c1ccc(O)c(O)c1)O3
InChIKey: PSHRTNAETFCBOD-WNPPLKHISA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AhR receptor (unknown origin) expressed in mouse CBG2.8D cells assessed as inhibition of TCDD-induced receptor activation pretreated for 3 hrs followed by TCDD challenge and measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 578.62, ALogP 7.34, HBA 8, HBD 4, PSA 125.68, QED 0.07
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1cn(CCCCCF)c2ccccc12)[C@@H](C)O
InChIKey: DWONOJIJAQHCPC-DYVFJYSZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 364.42, ALogP 2.43, HBA 5, HBD 2, PSA 80.56, QED 0.53