lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3cccc(OCc4ccccc4)c3)ccc2O1
InChIKey: NRSQCUIRNSRHIV-JIYROHSKSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Binding affinity to human recombinant FABP5 assessed as inhibition constant measured for 1 hr by fluorescence based analysis
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 545.64, ALogP 6.41, HBA 5, HBD 1, PSA 76.07, QED 0.25
Compound (SMILES): CN(CCO)c1nc(N)c(C(=O)NC(=N)N)nc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: BOYNPXOAZSIHCX-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14940
Assay: Inhibition of human NHE5 transfected in chinese hamster PS120 cells measured after 9 mins by BCECF-AM staining based NH4Cl pre-pulse method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.46, ALogP -0.82, HBA 9, HBD 5, PSA 188.38, QED 0.3
Compound (SMILES): CC1(Cn2cc(-c3ccc4c(c3)CCN4C(=O)Cc3cccc(C(F)(F)F)c3)c3c(N)n[nH]c(=O)c32)COC1
InChIKey: BAKGRUNTNCPVDR-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay
Measurement: IC50 = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 537.54, ALogP 4.16, HBA 6, HBD 2, PSA 106.24, QED 0.4
Compound (SMILES): CCOC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cccc(C)c3)C(C)C2)cc1[N+](=O)[O-]
InChIKey: SUAPNVRQFMEDTQ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 473.55, ALogP 2.92, HBA 7, HBD 0, PSA 116.05, QED 0.26
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(CCCCCCCCCCN)cc3)nc3ccccc3c2[nH]1
InChIKey: OKQAXSQTMANCAP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 513.77, ALogP 9.16, HBA 4, HBD 3, PSA 79.62, QED 0.12
Compound (SMILES): CNCCN(C)Cc1ccccc1OCc1ccc(-c2nccs2)cc1.Cl.Cl
InChIKey: YISDCHAMFPKENV-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 367.52, ALogP 4.04, HBA 5, HBD 1, PSA 37.39, QED 0.62
Compound (SMILES): CCc1nn(C(C)c2nn(-c3ccncc3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: NOJWCSGBIZNRSH-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 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 418.89, ALogP 3.97, HBA 8, HBD 1, PSA 100.33, QED 0.47
Compound (SMILES): COc1cc2c(cc1O)C[C@@H]1c3c(ccc(O)c3O2)CCN1C
InChIKey: NEQWPVBUZDJIHK-GFCCVEGCSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of D1 receptor (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 313.35, ALogP 2.98, HBA 5, HBD 2, PSA 62.16, QED 0.85
Compound (SMILES): CN1C(=O)[C@@H](Cc2c[nH]c3c(Cl)c(F)ccc23)N(C=O)C1=O
InChIKey: JTQDNMQENCMSFD-SNVBAGLBSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin)
Measurement: IC50 = 366.4 nM (pChEMBL 6.440000057220459)
Descriptors: MW 323.71, ALogP 1.92, HBA 3, HBD 1, PSA 73.48, QED 0.69
Compound (SMILES): CCc1ccc(-n2c(=O)c(-c3ccc4nn(C)cc4c3)cc3[nH]nc(C4CC4)c32)cn1
InChIKey: JZXIUYXKLAIZJQ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2a in human HCT116- MTAP null cells assessed as reduction in symmetric dimethyl arginine formation incubated for 48 hrs by Hoechst 33342 staining based fluorescence analysis
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 410.48, ALogP 4.1, HBA 6, HBD 1, PSA 81.39, QED 0.48
Compound (SMILES): COCc1ccc(-c2ccc3ncc4c(c3c2)n(C(C)C)c(=O)n4C)cn1
InChIKey: KUDXKKXSLZWRSR-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 362.43, ALogP 3.68, HBA 6, HBD 0, PSA 61.94, QED 0.56
Compound (SMILES): CP(C)(=O)c1c(C#N)ccc2c(-c3nc(NC4CNCC(F)(F)C4)nc4ccsc34)c[nH]c12
InChIKey: AIPOXKONBJUOQN-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 57.9 nM (pChEMBL 7.239999771118164)
Descriptors: MW 486.49, ALogP 4.37, HBA 7, HBD 3, PSA 106.49, QED 0.37
Compound (SMILES): COc1cccc(CN2CC=CCC(C3CCN(c4nc(C)cc(C)n4)CC3)C2=O)c1
InChIKey: NMRDRSZKDRKLDF-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 420.56, ALogP 3.92, HBA 5, HBD 0, PSA 58.56, QED 0.69
Compound (SMILES): CCCCCCCCCCCCCCC(Br)C(=O)SCCNC(C)=O
InChIKey: GFOBFSWBFVJQHL-UHFFFAOYSA-N
Target: Palmitoyltransferase ZDHHC3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYG2
Assay: Inhibition of ZDHHC3 (unknown origin)
Measurement: IC50 ~ 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 436.5, ALogP 6.24, HBA 3, HBD 1, PSA 46.17, QED 0.22
Compound (SMILES): O=C(c1cc(O)ccc1F)N1CCC(Cc2cccc(Sc3cc(C(F)(F)F)ccn3)c2)CC1
InChIKey: XVJTVRACOGMHHO-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 490.52, ALogP 6.19, HBA 4, HBD 1, PSA 53.43, QED 0.43
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCCCN)c2n1
InChIKey: LXCURVGCNPAVES-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 639.2, ALogP 5.73, HBA 10, HBD 2, PSA 114.43, QED 0.19
Compound (SMILES): N#Cc1ccc(O[C@@H]2c3ccccc3C[C@@H]2N2CCC[C@@H](N)C2)cc1
InChIKey: IVKKIBLLVHIRDV-JRGCBEDISA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Antagonist activity at TRPC6 (unknown origin) assessed as inhibition of channel activity
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 333.43, ALogP 3.03, HBA 4, HBD 1, PSA 62.28, QED 0.94
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](CCC(=O)O)NC1=O
InChIKey: KSFYNFUHCCFSPV-ISDJWDENSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta-5 in human erythrocytes using Suc-LLVY-AMC as substrate by AK-740 assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 584.76, ALogP 3.55, HBA 5, HBD 5, PSA 153.7, QED 0.19
Compound (SMILES): COc1ccc(-n2cncc2-c2cc(Cc3ccccc3)c(O)cc2O)cc1
InChIKey: KRCJKRBQSSOGRJ-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 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 372.42, ALogP 4.55, HBA 5, HBD 2, PSA 67.51, QED 0.54
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(C2CC2)cc1O
InChIKey: WAVSOPWPCLDOMW-JKSUJKDBSA-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 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 284.4, ALogP 4.99, HBA 2, HBD 2, PSA 40.46, QED 0.77
Compound (SMILES): Cc1nn(CC2CCCCC2)c(C)c1-c1cncc(-c2ccnc3nc[nH]c23)c1
InChIKey: NWHYLXMGKMRHNA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) at 1:1 protein:compound ratio by MST assay
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 386.5, ALogP 5.08, HBA 5, HBD 1, PSA 72.28, QED 0.53
Compound (SMILES): Nc1ccc2c(c1)NC(=O)CC2
InChIKey: KSQKSHQUEREEKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II incubated for 15 mins by stopped-flow instrument based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 162.19, ALogP 1.15, HBA 2, HBD 2, PSA 55.12, QED 0.56
Compound (SMILES): C[C@](O)(CN1CCN(c2cnc(C#N)nc2)CC1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: GKHJPIFJNLOQBN-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCaP cells assessed as reduction in R1881-induced AR transcriptional activity preincubated for 60 mins followed by R1881 addition and measured after 24 hrs by Steady-Glo reagent based luciferase assay
Measurement: IC50 = 135.7 nM (pChEMBL 6.869999885559082)
Descriptors: MW 459.43, ALogP 1.75, HBA 8, HBD 2, PSA 129.17, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)C2(NC(=O)NCCc3c[nH]c4ccc(OC)cc34)CCCCC2)cc1
InChIKey: HLMPDXYUGHGHEH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.57, ALogP 4.37, HBA 4, HBD 4, PSA 104.48, QED 0.4
Compound (SMILES): O=C(CCl)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIKey: XDJHXNYYVDYPJK-VXKWHMMOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant Cathepsin S (unknown origin) expressed in Escherichia coli using Z-Val-Val-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 494.03, ALogP 2.88, HBA 5, HBD 2, PSA 96.97, QED 0.46
Compound (SMILES): CN(CCN)Cc1ccccc1OCc1ccc(-c2nccs2)cc1.Cl.Cl
InChIKey: PXNKYWVAMAOSLI-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 353.49, ALogP 3.78, HBA 5, HBD 1, PSA 51.38, QED 0.67
Compound (SMILES): CC(C)C(=O)Nc1ccc(N(C)C)c(C(=O)NCc2cccnc2)c1
InChIKey: BBURIPNKRLKCGK-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 340.43, ALogP 2.67, HBA 4, HBD 2, PSA 74.33, QED 0.85
Compound (SMILES): CC(C)(C)C(=O)Nc1nc(C(F)(F)F)c(-c2csc(Nc3cc(C(=O)O)cc(C(F)(F)F)c3)n2)s1
InChIKey: ZQMLDVSESSGJKV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant full length his tagged PI4KB (unknown origin) incubated for 10 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 538.5, ALogP 6.73, HBA 7, HBD 3, PSA 104.21, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCCNC1=O)C(N)=O
InChIKey: OIVYZCPDIQLCJS-IFDADTEJSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) assessed as dissociation constant incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 1290.39
Compound (SMILES): Fc1ccccc1COc1cccc(-c2n[nH]cc2-c2ccncc2)c1
InChIKey: NXHYNRVQMNWSGW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of 6His-tagged TEV-GS fused EGFR D770_N771insNPG mutant (G696 to G1210 reisudes) (unknown origin) expressed in Sf21 cells using Poly(Glu,Tyr) peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 345.38, ALogP 4.86, HBA 3, HBD 1, PSA 50.8, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)C=CS(=O)(=O)O3)cc1S(=O)(=O)N1C[C@@H](C)O[C@@H](C)C1
InChIKey: NDUKTSGGKIBARA-IYBDPMFKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 99.4 nM (pChEMBL 7)
Descriptors: MW 492.58, ALogP 2.74, HBA 7, HBD 1, PSA 119.08, QED 0.65
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)CC3CCCCC3)C[C@@H]21
InChIKey: SWCOQBGCXYYZNM-TXTPUJOMSA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 417.55, ALogP 1.65, HBA 4, HBD 2, PSA 95.58, QED 0.62
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@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(C)cc1)C(=O)N[C@H](C(N)=O)CSCCC3=O
InChIKey: XNZCBVCTRHRQLG-XZNVYLCOSA-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1850.14
Compound (SMILES): C[C@H](NC(=O)c1cn(C)c2ccc(-c3ccc4c(C(=O)NC5CC5)c[nH]c4c3)cc12)c1cccc(F)c1
InChIKey: HDMANYUBAQTUED-KRWDZBQOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.57, ALogP 5.85, HBA 3, HBD 3, PSA 78.92, QED 0.28
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN(c2ncc(OCCCCCCC(=O)NO)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: LBLOWVFFWIQMSQ-SFHVURJKSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of N-terminal FLAG tagged human PARP7 (400 to 657 residues) preincubated for 10 mins followed by PARP substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 614.63, ALogP 1.97, HBA 11, HBD 4, PSA 174.9, QED 0.12
Compound (SMILES): CCOc1c(OC)cc([N+](=O)[O-])cc1[C@@H]1N(C)C(=O)[C@H](C)N1C(=O)COc1ccc2cc(F)c(OC)c(CC(=O)O)c2n1
InChIKey: RHVRAFSNLPWBRM-PGGUUEOZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of active phospho Cbl-b (unknown origin) using His-phospho ZAP70 as substrate incubated for 30 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 600.56, ALogP 3.09, HBA 10, HBD 1, PSA 170.87, QED 0.25
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@@H](COS(=O)(=O)O)[C@@H](O[C@@H]6O[C@@H](COS(=O)(=O)O)[C@@H](O[C@@H]7O[C@@H](COS(=O)(=O)O)[C@@H](O[C@@H]8O[C@@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]8OS(=O)(=O)O)[C@H](O)[C@H]7OS(=O)(=O)O)[C@H](O)[C@H]6OS(=O)(=O)O)[C@H](O)[C@H]5OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HOGJYFYQUANKEO-HOTSSMDBSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant human heparanase expressed in Insect cells assessed as fondaparinux cleavage by measuring disaccharide product incubated for 18 to 21 hrs
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 1757.82
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(C(=O)Nc3nnc(SCc4ccccc4[N+](=O)[O-])s3)cc2)S1
InChIKey: UDPANKBSIKLXKP-OQLLNIDSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using DiFMUP as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 499.56, ALogP 4.31, HBA 10, HBD 2, PSA 144.19, QED 0.16
Compound (SMILES): O=C(CO)N1CCC2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5cnn(C6CCNCC6)c5)c4c3C2)C1
InChIKey: VRORTFJVLFCLCO-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 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 502.45, ALogP 3.96, HBA 5, HBD 3, PSA 86.18, QED 0.51
Compound (SMILES): CNCCN(C)Cc1ccccc1OCc1ccc(Cl)cc1.Cl.Cl
InChIKey: XXZWRXPZJBFPOQ-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 318.85, ALogP 3.57, HBA 3, HBD 1, PSA 24.5, QED 0.81
Compound (SMILES): N#C[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCOCC1
InChIKey: FZHAMMSCJANXDB-PKTZIBPZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant Cathepsin S (unknown origin) expressed in Escherichia coli using Z-Val-Val-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 441.57, ALogP 3.09, HBA 5, HBD 2, PSA 100.45, QED 0.58
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCN2CCCCC2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
InChIKey: JHFFONGZFFVFJV-SRWPCTQNSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [125I]-1-DMe-NPFF from human NPFF1 receptor
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 924.16, ALogP 1.05, HBA 10, HBD 10, PSA 291.19, QED 0.04
Compound (SMILES): O=C(NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)c2c[nH]nn2)CN1C(=O)c1c[nH]nn1)C(=O)Nc1c[nH]nn1)c1c[nH]nn1
InChIKey: MPIFVMNRKJQQJJ-WQGACYEGSA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: Displacement of [177Lu]LU-PSMA-617 from human recombinant GCPIII assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 609.57, ALogP -3.1, HBA 13, HBD 8, PSA 302.99, QED 0.07
Compound (SMILES): CC(C)(C)C[C@H](NC(=O)OCc1cccnc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: IHUXEYBNEOAQPK-ULQDDVLXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 418.49, ALogP 1.32, HBA 6, HBD 3, PSA 126.49, QED 0.52
Compound (SMILES): O=C1NCCOCCNc2ncc(Cl)c(n2)Nc2cc1[nH]n2
InChIKey: SXVMAWWNAHHYKH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Binding affinity to N-terminal full length human MST1 expressed in intact HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.74, ALogP 0.77, HBA 7, HBD 4, PSA 116.85, QED 0.57
Compound (SMILES): CCC(C)(C)c1ccc(Oc2ccccc2S(=O)(=O)N[C@H](C=O)CC(=O)O)cc1
InChIKey: LTEHKBJNCLKNEL-INIZCTEOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of Caspase-1 (unknown origin)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 419.5, ALogP 3.49, HBA 5, HBD 2, PSA 109.77, QED 0.57
Compound (SMILES): Cc1ccc(CNC(=O)Cc2ccc(N(Cc3cccc(C)c3)C(=O)C3CCCC3)cc2)cc1
InChIKey: NUMACGXJWZBHGB-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 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 454.61, ALogP 5.89, HBA 2, HBD 1, PSA 49.41, QED 0.46
Compound (SMILES): COc1cc(F)c([C@@H]2CN(c3c(OC)ccn(C)c3=O)C(=O)[C@H]2NC(=O)NC2CCc3cc(Cl)ccc3C2)c(F)c1
InChIKey: RVXXDYYACUHEPV-ZGCXKRIGSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) expressed in CHO cells by cAMP assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 587.02, ALogP 3.69, HBA 6, HBD 2, PSA 101.9, QED 0.46
Compound (SMILES): CNC(=O)c1ccc(-c2ccc3ncc(S(=O)(=O)n4ccc5ccccc54)n3c2)cc1F
InChIKey: ISTKRONIWILSQA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-Met
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 448.48, ALogP 3.69, HBA 6, HBD 1, PSA 85.47, QED 0.45
Compound (SMILES): CNC(=O)c1ncn2cc(-c3c(F)ccc(NS(=O)(=O)c4cc(Cl)cnc4OC)c3F)cnc12
InChIKey: WXGFRXUUUIMTGO-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 508.89, ALogP 2.89, HBA 8, HBD 2, PSA 127.58, QED 0.41
Compound (SMILES): COC1C=CC(=O)N1Nc1ccc(C(F)(F)F)c(Cl)n1
InChIKey: KIGUTQJPRNUYGZ-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in human Jurkat cells assessed as suppression of IL-2 expression incubated for 6 hrs by Bright-Glo Luciferase based microplate reader analysis
Measurement: EC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 307.66, ALogP 2.45, HBA 4, HBD 1, PSA 54.46, QED 0.87
Compound (SMILES): Cc1ccc(CN2Cc3cc4ccc(C)c(C)c4nc3OC2=O)o1
InChIKey: BWMRUXKQBJJQMY-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 322.36, ALogP 4.27, HBA 4, HBD 0, PSA 55.57, QED 0.71
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(N4CCc5nn(C)c(C(C)C)c5C4)n3)nc2)CC1
InChIKey: JPDVIPAPCHQSIE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 8.67 nM (pChEMBL 8.0600004196167)
Descriptors: MW 493.64, ALogP 3.31, HBA 9, HBD 1, PSA 78.24, QED 0.54
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: HXVUFUQHFFIAAD-CDFPPUFDSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 0.047 nM (pChEMBL 10.329999923706055)
Descriptors: MW 3952.41
Compound (SMILES): CC(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@@H]2NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCCCC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC2=O)C(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](C(N)=O)CSCCC3=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: UKNSBQUNQYJBJW-HWLIXZHZSA-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 = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 1721.98
Compound (SMILES): Cc1ccc2ncccc2c1-c1ccc(O)c(C(=O)O)c1
InChIKey: BPSYEVVQJDPPAQ-UHFFFAOYSA-N
Target: Interleukin-1 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P01584
Assay: Binding affinity to Interleukin-1beta (unknown origin) assessed as dissociation constant
Measurement: Kd = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.3, ALogP 3.61, HBA 3, HBD 2, PSA 70.42, QED 0.75
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIKey: CAMWINOYCFVBTD-IIOZZNNQSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in T-Rex-CHO-K1 cells assessed as stimulation of cAMP production incubated for 45 mins by HTRF assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 670.68, ALogP 5.32, HBA 7, HBD 3, PSA 148.1, QED 0.3
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(C2CCCC2)cc1O
InChIKey: OIUUIMOOYFBDMT-ZWKOTPCHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Partial agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated cAMP formation preincubated with compound for 10 mins followed by forskolin induction and measured after 30 mins by HTRF analysis
Measurement: EC50 = 112.5 nM (pChEMBL 6.949999809265137)
Descriptors: MW 312.45, ALogP 5.77, HBA 2, HBD 2, PSA 40.46, QED 0.7
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)c1ccc2c(c1)OCCO2
InChIKey: VMGILAFQSYPLSV-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 291.25, ALogP 2.99, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)NC2(C)C
InChIKey: VLQCMPZMBMSOCT-BMFZPTHFSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 286.38, ALogP 3.99, HBA 3, HBD 1, PSA 55.17, QED 0.51
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: XBWYQGMQBNVPMF-VOTSOKGWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin)
Measurement: IC50 = 2.21 nM (pChEMBL 8.65999984741211)
Descriptors: MW 562.63, ALogP 5.45, HBA 10, HBD 2, PSA 129.7, QED 0.21
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2Cc1ccc(CO)cc1
InChIKey: OEZQCNKPEFXLFB-UHFFFAOYSA-N
Target: YTH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96MU7
Assay: Inhibition of GST-tagged YTHDC1 (unknown origin) by HTRF assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 303.75, ALogP 2.06, HBA 6, HBD 2, PSA 75.86, QED 0.72
Compound (SMILES): O=C(NCCc1ccccc1Cl)c1cn(-c2ccccc2)nn1
InChIKey: GTFFENXGBPVGOQ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 326.79, ALogP 2.89, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): Cc1cc(-c2nc(Br)cn2Cc2ccccc2)cn(C)c1=O
InChIKey: JFFIYBNFIPYLQV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 358.24, ALogP 3.37, HBA 4, HBD 0, PSA 39.82, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)c2cn(-c3ccc(C(=O)O)s3)c3ccccc23)cc1
InChIKey: KJLIOPDDBOTDAU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of N-terminal his6-tagged human recombinant RORgamma LBD (261 to 518 residues) expressed in Sf9 insect cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 79900 nM (pChEMBL 4.099999904632568)
Descriptors: MW 361.42, ALogP 4.93, HBA 4, HBD 1, PSA 59.3, QED 0.52
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)c4ccc(Cl)nc4)C(=C)[C@@H]3C[C@H]12
InChIKey: KAWYNYJWSDMZSQ-GSZDEIQRSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human THP-1 cells assessed as inhibition of nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 40 mins and further stimulated with nigericin for 40 mins by ELISA method
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 387.86, ALogP 4.12, HBA 5, HBD 0, PSA 65.49, QED 0.33
Compound (SMILES): CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@H]5COCCO5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: SEOFRNNPVLILNV-HXOSKORISA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 864.04, ALogP 7.92, HBA 12, HBD 3, PSA 181.26, QED 0.08
Compound (SMILES): COc1ccc(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC1(C)CCC1
InChIKey: XNHUNYFSLSUGKB-YJYCIDBESA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 526.67, ALogP 4.56, HBA 5, HBD 3, PSA 113.96, QED 0.43
Compound (SMILES): COC(=O)[C@H](CO)NC(=O)c1cc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)cs1
InChIKey: JZOLFOPEGZITRE-SFHVURJKSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 439.47, ALogP 3.36, HBA 6, HBD 3, PSA 104.31, QED 0.4
Compound (SMILES): CC(C)=C1C(=O)Nc2cc(-c3cnn(C)c3)c(NS(=O)(=O)c3ccccc3Br)cc21
InChIKey: ZQWSNHJCGVCTQF-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 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 487.38, ALogP 4.4, HBA 5, HBD 2, PSA 93.09, QED 0.53
Compound (SMILES): CN(C)C(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)/C(C#N)=C/c1cccc(P(C)(C)=O)c1
InChIKey: UVCJEXNRDHTCSN-QFTJCQGQSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal His6-tagged recombinant human Bfl-1 (1 to 151 residues) expressed in Escherichia coli BL21-Gold (DE3) using HyLite Fluor 647-labeled BIM peptide as substrate incubated for 120 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.45, ALogP 3.68, HBA 4, HBD 1, PSA 90.27, QED 0.36
Compound (SMILES): Nc1nc2ccc(C(=O)N3CCN(C(=O)/C=C/c4ccc5c(c4)OC(F)(F)O5)CC3)cc2s1
InChIKey: WPNJQWJBKKJYEH-QHHAFSJGSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at GPR183 (unknown origin) transfected in HEK293 cells incubated for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 472.47, ALogP 3.2, HBA 7, HBD 1, PSA 97.99, QED 0.59
Compound (SMILES): C[C@H](CCC(=O)N1CCc2nc(NCCc3ccccc3)ncc2C1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DLJDYVREYUOUKR-JQEWPSKJSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX in using LPC as substrate by fluorescence based microplate reader assay
Measurement: IC50 = 57.83 nM (pChEMBL 7.239999771118164)
Descriptors: MW 628.9, ALogP 6.42, HBA 6, HBD 3, PSA 98.58, QED 0.31
Compound (SMILES): CCCCCCCCNC(=O)c1ccc(Cn2c(CCCC)nc3c(N)nc4ccccc4c32)cc1
InChIKey: VHJVTQGWOOLYBV-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells assessed as increase in inducible SEAP level incubated for overnight by QUANTI-Blue reagent based assay
Measurement: EC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 485.68, ALogP 6.65, HBA 5, HBD 2, PSA 85.83, QED 0.21
Compound (SMILES): COCCN1CCN(c2ccc(Oc3cc(CN4CCC(CNC(C)=O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1
InChIKey: AUPHEGBHBGKBKL-UHFFFAOYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin (unknown origin)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 627.62, ALogP 5.36, HBA 8, HBD 1, PSA 83.06, QED 0.3
Compound (SMILES): CC(C)COC(=O)ONC(=O)CCC1CCCCC1
InChIKey: VEHSBUWJEACVCX-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of recombinant NDM-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using meropenem as substrate by spectrometric analysis
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 271.36, ALogP 3.19, HBA 4, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CC1CCOCC1
InChIKey: ZQCKQPQUWLVIJS-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells expressing NF-kappaB/AP-1 inducible SEAP assessed as increase in SEAP activity incubated for 24 hrs by QUANTI-Blue assay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 338.46, ALogP 3.94, HBA 5, HBD 1, PSA 65.96, QED 0.77
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCCOCC3)nc(N3CCOCC3)n2)cc1)Nc1ccc2c(c1)COC2=O
InChIKey: IZBOSUKBYZAVDW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by Lance ultra assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 531.57, ALogP 2.92, HBA 10, HBD 2, PSA 131.04, QED 0.47
Compound (SMILES): CN1CCN(C(c2cccnc2)c2nnnn2CCc2ccccc2)CC1
InChIKey: VGNIHZIDQKBDHQ-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Positive allosteric modulation of EAAT2 (unknown origin) transfected in African green monkey COS-7 cells assessed as increase in glutamate uptake preincubated for 10 mins followed by 3-H-L-glutamate addition and measured after 10 mins by scintillation counter analysis
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 363.47, ALogP 1.65, HBA 7, HBD 0, PSA 62.97, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)c2cncnc2N[C@@H]2C[C@H](CCc3ccc4cc(Br)c(N)nc4c3)[C@@H](O)[C@H]2O)s1
InChIKey: PEERFMLNTDLRON-AZUKQJKYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity (unknown origin) using histone H4/SAM as substrate incubated for 80 mins by AlphaLISA assay
Measurement: IC50 = 358.1 nM (pChEMBL 6.449999809265137)
Descriptors: MW 568.5, ALogP 4.13, HBA 9, HBD 4, PSA 134.25, QED 0.24
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OC)CCCSc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: HQKOXOOJJROFRT-UHFFFAOYSA-M
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 HAT (unknown origin) using 3H-acetyl-CoA as substrate assessed as H3 peptide acetylation preincubated with compound for 15 mins followed by substrate addition and measured after 30 mins by microbeta scintillation counter analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 382.46, ALogP 4.04, HBA 5, HBD 0, PSA 40.8, QED 0.63
Compound (SMILES): CC(C)(C)OC(=O)N1Cc2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2C1
InChIKey: VTLMGIZRNCFDOJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by ADP-glo plus luminescence assay
Measurement: IC50 = 112.3 nM (pChEMBL 6.949999809265137)
Descriptors: MW 602.7, ALogP 4.11, HBA 10, HBD 2, PSA 134.28, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(=O)O)sc2Oc2cccc(F)c2)cc1
InChIKey: OZTYGCKABLJWQK-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at P2Y14R (unknown origin) stably expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production by cAMP-Glo assay
Measurement: IC50 = 87.71 nM (pChEMBL 7.059999942779541)
Descriptors: MW 371.39, ALogP 4.94, HBA 4, HBD 2, PSA 75.63, QED 0.67
Compound (SMILES): CC(=O)c1ccc(-c2cc3ccccc3oc2=O)nc1C
InChIKey: LUHQMEIHDMZVBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II by stopped-flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 279.3, ALogP 3.37, HBA 4, HBD 0, PSA 60.17, QED 0.53
Compound (SMILES): CCc1ccc(C(=O)N(Cc2cccc(C)c2)c2ccc(CC(=O)NCc3ccc4c(c3)OCO4)cc2)cc1
InChIKey: CKMVXGRUVIWMLE-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 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 520.63, ALogP 5.99, HBA 4, HBD 1, PSA 67.87, QED 0.29
Compound (SMILES): CCCC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccc(C)cc4)cc3F)ncnc2cc1OC
InChIKey: MTQNLQINVQTEEY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.6, ALogP 6.58, HBA 6, HBD 2, PSA 102.44, QED 0.23
Compound (SMILES): COc1cccc(N2CCC(n3c(=O)n(Cc4ccccc4C(F)(F)F)c4ccccc43)CC2)n1
InChIKey: FMHKAWCXVAFGSP-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at recombinant human ProLink-tagged C5aR1 expressed in CHO-K1 cells assessed as reduction in hC5a stimulated beta-arrestin-2 recruitment by DISCO assay
Measurement: IC50 = 2477 nM (pChEMBL 5.610000133514404)
Descriptors: MW 482.51, ALogP 5.12, HBA 6, HBD 0, PSA 52.29, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)c2nc3ccccc3[nH]2)cc1
InChIKey: HCANMHAKFKATHC-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 26890 nM (pChEMBL 4.570000171661377)
Descriptors: MW 288.33, ALogP 2.4, HBA 4, HBD 1, PSA 72.05, QED 0.8
Compound (SMILES): O=CN(O)C[C@H](O)[C@H](O)[C@H](O)/C=C/P(=O)([O-])O.[Na+]
InChIKey: SQOCQFLSKBTBDU-WOEGCCIPSA-M
Target: Phosphoheptose isomerase (SINGLE PROTEIN), Burkholderia pseudomallei (strain K96243)
UniProt: Q93UJ2
Assay: Inhibition of Burkholderia pseudomallei K96243 GMHA expressed in Escherichia coli BL21 (DE3) cells using sedoheptulose-7-phosphate as substrate preincubated for 30 mins followed by substrate and ATP addition measured after 30 mins by luminescence based analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 271.16, ALogP -2.39, HBA 6, HBD 6, PSA 158.76, QED 0.13
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](NC(=O)/C=C/C(=O)c4ccccc4)C(=C)[C@@H]3C[C@H]12
InChIKey: OBRVKWWHBCGTHU-BTEPHSQGSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human THP-1 cells assessed as inhibition of nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 40 mins and further stimulated with nigericin for 40 mins by ELISA method
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 405.49, ALogP 3.77, HBA 4, HBD 1, PSA 72.47, QED 0.36
Compound (SMILES): C=CC(=O)Nc1ccccc1-c1ccc(NC(=O)c2cccc(C#N)c2)cc1C
InChIKey: BQCDRWKWOKFSFN-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 381.44, ALogP 4.91, HBA 3, HBD 2, PSA 81.99, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccn([C@@H](CC2CC2)C(=O)N[C@@H](CC2CCNC2=O)C(=O)C(=O)NCc2ccccc2)c1=O
InChIKey: NLVRHQFXQFSBQK-BCXZNTRWSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin) assessed as inhibition constant using Z-RR-AMC as fluorogenic substrate by fluorescence based microplate analysis
Measurement: Ki = 293.2 nM (pChEMBL 6.53000020980835)
Descriptors: MW 593.68, ALogP 2.43, HBA 8, HBD 4, PSA 164.7, QED 0.27
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)C2(NC(=O)Oc3ccccc3)CCCCC2)cc1
InChIKey: DLNJTNZPQFEVIC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.52, ALogP 5.41, HBA 3, HBD 2, PSA 67.43, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)NNc2nc(-c3cc4ccccc4oc3=O)cs2)cc1
InChIKey: SUVQZUDRYTTZIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 assessed as inhibition constant
Measurement: Ki = 413.8 nM (pChEMBL 6.380000114440918)
Descriptors: MW 377.43, ALogP 3.98, HBA 6, HBD 2, PSA 84.23, QED 0.42
Compound (SMILES): Cl.NCC(=O)NCCCCCCn1nnc(-c2ccsc2)n1
InChIKey: REXYUWUISMGSPE-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate preincubated with enzyme for 15 mins followed by substrate addition measured after 30 mins by UV-HPLC analysis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 308.41, ALogP 1.04, HBA 7, HBD 2, PSA 98.72, QED 0.67
Compound (SMILES): C[C@@H](Nc1ncnc2ccc(-c3c[nH]c4ncccc34)cc12)c1cccc(Cl)c1
InChIKey: YSSDIMWSDMYHCK-CQSZACIVSA-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 = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 399.89, ALogP 6, HBA 4, HBD 2, PSA 66.49, QED 0.39
Compound (SMILES): C[C@@H](O)C(=O)N1CCC2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccnc(C(F)(F)F)c5)c4c3C2)C1
InChIKey: GXZSTUKRHBLSHA-JMXUPQJJSA-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 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 512.36, ALogP 5.64, HBA 3, HBD 2, PSA 69.22, QED 0.47
Compound (SMILES): Cn1cnc(-c2ccc(F)cc2)c1-c1ccc2ncc(C#CC(C)(C)O)cc2c1
InChIKey: UIFIIPQKSMQHIZ-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of recombinant human TNIK (1 to 367 residues) using RLGRDKYKTLRQI as substrate incubated for 40 mins in presence of ATP at Km concentration by radiometric scintillation counting analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 385.44, ALogP 4.56, HBA 4, HBD 1, PSA 50.94, QED 0.51