lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cccc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: AERRQWVEIKSWPF-NQIIRXRSSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using HT-497 as substrate preincubated with compound followed by substrate addition and measured after 30 mins in the presence of ATP by ELISA analysis
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 442.38, ALogP 2.53, HBA 10, HBD 7, PSA 177.14, QED 0.24
Compound (SMILES): CCCSc1ncc2cc3cnccc3c([N+](=O)[O-])c2n1
InChIKey: DUZXXKXHOMCSKA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human Haspin (470 to 798 residues) expressed in bacterial expression system using ARTKQTARKSTGGKAPRKQLA as substrate measured after 30 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 300.34, ALogP 3.59, HBA 6, HBD 0, PSA 81.81, QED 0.24
Compound (SMILES): COc1ccc(OC)c(C2NCCc3c2[nH]c2ccc(F)cc32)c1.Cl
InChIKey: KGKBNSYYGXHYPC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.37, ALogP 3.56, HBA 3, HBD 2, PSA 46.28, QED 0.77
Compound (SMILES): COc1ccc(C(=O)[C@]2(C)C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(CC2CC2)[C@@H]4C6)cc1
InChIKey: KBXAUUMMWQQIIR-DTKTUBKVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 146.7 nM (pChEMBL 6.829999923706055)
Descriptors: MW 529.68, ALogP 5.2, HBA 6, HBD 0, PSA 57.23, QED 0.46
Compound (SMILES): COc1c(/C=C\c2cccc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)c2)cnc2ccccc12
InChIKey: WEOVEFLSZNJWGH-KHPPLWFESA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET kinase using IGF1Rtide as substrate incubated for 40 mins and measured by ADP-Glo assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 560.62, ALogP 6.43, HBA 5, HBD 1, PSA 57.7, QED 0.28
Compound (SMILES): COC(=O)C(=O)Nc1ncc(Br)s1
InChIKey: YOWHFUKXRPXFAQ-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of recombinant Escherichia coli MurA assessed using UDP-N-acetylglucosamine as substrate preincubated for 30 mins in presence of 1 mM DTT followed by substrate addition and measured by malachite green based colorimetric assay
Measurement: IC50 = 235000 nM (pChEMBL 3.630000114440918)
Descriptors: MW 265.09, ALogP 1.02, HBA 5, HBD 1, PSA 68.29, QED 0.61
Compound (SMILES): CCN1C(=O)N[C@@H](c2cnc(C)s2)CCCCCOc2nc(cn3ccnc23)-c2cc(ncc2OC)[C@H]1C
InChIKey: ZYGDDUFFDBXRQV-YLJYHZDGSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO cells incubated for 1 to 2 hrs by IP-one detection reagent based fluorescence assay
Measurement: EC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 535.67, ALogP 5.35, HBA 9, HBD 1, PSA 106.77, QED 0.38
Compound (SMILES): COc1ccccc1-c1nc(N)nc2ccccc12
InChIKey: CUSJWWGUDQVSKR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 1 hr by microplate beta scintillation counting based radioligand inhibition assay
Measurement: Ki = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 251.29, ALogP 2.89, HBA 4, HBD 1, PSA 61.03, QED 0.76
Compound (SMILES): COc1cc(C(=O)NCCOCCNC(=O)c2ccc(-c3ccc(N4CCN(C)CC4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3)cc2)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIKey: RNIJLXCNROLXFF-PYDFUJFNSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-(4'-((17-(5,5-difluoro-7-(1H-pyrrol-2-yl)-5H-5l4,6l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)-15-oxo-4,7,10-trioxa-14-azaheptadecyl)carbamoyl)-4-(4-methylpiperazin-1-yl)-[1,1'-biphenyl]-3-yl)-6-hydroxy-4-(trifluoromethyl)nicotinamide tracer from N-/C-terminal NanoLuc-fused full-length WDR5 (unknown origin) transfected in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1185.09
Compound (SMILES): COc1cc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc(OC)c1
InChIKey: OEJLNUAEUPASMM-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human primary T-cells assessed as reduction of IL-2 stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL-2 stimulation for 15 mins by FACS method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 393.4, ALogP 3.72, HBA 8, HBD 3, PSA 114.3, QED 0.45
Compound (SMILES): CCCCSc1ncc2cc3cnccc3c([N+](=O)[O-])c2n1
InChIKey: DSJVWZMZNMIHAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human Haspin (470 to 798 residues) expressed in bacterial expression system using ARTKQTARKSTGGKAPRKQLA as substrate measured after 30 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 1041 nM (pChEMBL 5.980000019073486)
Descriptors: MW 314.37, ALogP 3.98, HBA 6, HBD 0, PSA 81.81, QED 0.18
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(cc(C(F)F)nc3-c3ccccc3OCC(F)F)C2=O)cc1
InChIKey: HUVZVKMDHMFFJO-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of human GCS using C8-ceramide and UDP-glucose as substrate incubated for 1 hrs by Rapidfire mass spectrometric analysis
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 474.45, ALogP 5.72, HBA 4, HBD 1, PSA 62.66, QED 0.45
Compound (SMILES): COc1ccn2c(C(C)=O)cc(C(=O)Nc3cc(CO)cc(-c4cnn(C)c4)c3F)c2c1
InChIKey: BFOSEOLXWOXFQF-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His6-tagged human CBP bromodomain (1081 to 1197 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by HTRF assay
Measurement: IC50 = 12.04 nM (pChEMBL 7.920000076293945)
Descriptors: MW 436.44, ALogP 3.43, HBA 7, HBD 2, PSA 97.86, QED 0.45
Compound (SMILES): C[C@H](C(=O)N[C@@H](Cn1cc(C(=O)N(C)C)nn1)c1ccc(OCC2CCC2)cc1)c1ccccc1
InChIKey: ZJEFTVYPNMDZPG-CYFREDJKSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 475.59, ALogP 3.82, HBA 6, HBD 1, PSA 89.35, QED 0.48
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: XHNSLHVFMWEJNG-IIRFRQLJSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of biotinylated human FXIa assessed as inhibition of p-nitroaniline release using Pyr-Pro-Arg-pNA as substrate measured for 20 mins
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 2001.38
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccccc3)cc2C)[C@H]1NC(C)=O
InChIKey: HZTRIABPXFPWKK-OYUWMTPXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 8.63 nM (pChEMBL 8.0600004196167)
Descriptors: MW 464.61, ALogP 4.61, HBA 4, HBD 3, PSA 87.66, QED 0.48
Compound (SMILES): Fc1ccccc1-c1nnn2c1CO[C@H]1CN(Cc3ccccc3)C[C@@H]12
InChIKey: BZGBCMQYDJZLBR-HKUYNNGSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 350.4, ALogP 3.04, HBA 5, HBD 0, PSA 43.18, QED 0.73
Compound (SMILES): C#CCN1CCN(c2ccc(-c3ccc4[nH]c5nccc(-c6ccc(Cc7ccccc7)cc6)c5c4c3)cc2)CC1
InChIKey: IINNPWUWJAFATL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant GST-tagged ALK L1196M mutant (1064 to 1427 residues) (unknown origin) expressed in Sf9 cells using TMB peptide as substrate preincubated for 10 mins followed by ATP addition and measured after 15 mins by ELISA analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 532.69, ALogP 7.4, HBA 3, HBD 1, PSA 35.16, QED 0.23
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(NC(=O)COCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1)NO
InChIKey: QRYILJVNTYJYEU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length C-terminal His/Flag-tagged human HDAC1 (1 to 482 residues) using Z-Lys(Ac)-AMC as substrate preincubated for 90 mins followed by trypsin addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 155.5 nM (pChEMBL 6.809999942779541)
Descriptors: MW 694.7, ALogP 0.42, HBA 11, HBD 6, PSA 238.64, QED 0.05
Compound (SMILES): Cc1cc2ncccc2cc1Nc1ncc2c(n1)n([C@H]1CCN(C)C1)c(=O)n2C
InChIKey: BKFQDJSERMBSAM-HNNXBMFYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr followed by 8 Gy irradiation and measured after 1 hr by ELISA
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 389.46, ALogP 2.61, HBA 8, HBD 1, PSA 80.87, QED 0.58
Compound (SMILES): N#CC1CCN(c2cc3cc(NC(=O)C4CC4c4cncnc4)ncc3cc2Cl)CC1
InChIKey: KVHYYBFHPMONCA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition measured after 90 mins in presence of ATP by TR-FRET based LanthaScreen assay
Measurement: IC50 = 0.08128 nM (pChEMBL 10.09000015258789)
Descriptors: MW 432.92, ALogP 4.16, HBA 6, HBD 1, PSA 94.8, QED 0.66
Compound (SMILES): CNC[C@]1(c2ccc(Cl)cc2F)[C@H](CC(C)(C)C)N[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)[C@@H]1c1cccc(Cl)c1F
InChIKey: BUJKRAMZMRLBTD-LJQIRTBHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5-FAM labeled PDI peptide from MDM2 (1 to 118 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 1.5 hrs by fluorescence polarization competition assay
Measurement: Ki = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 604.52, ALogP 6.63, HBA 4, HBD 4, PSA 90.46, QED 0.23
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)CCCc1ccccc1)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: FGDZETADFOPJNH-PMERELPUSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TG2 (unknown origin) using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate and measured by colorimetric assay
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 568.72, ALogP 4.1, HBA 4, HBD 2, PSA 98.82, QED 0.24
Compound (SMILES): Cn1cc2cc(-c3ccc(NC[C@@H]4CC45CCN(CC4CCOCC4)CC5)nn3)ccc2n1
InChIKey: HQZKTVUTROSHLA-QFIPXVFZSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of human muscarinic acetylcholine M4 receptor expressed in CHO cells co-expressing Gqi5 in the presence of acetylcholine at EC80 concentration by calcium mobilization assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 446.6, ALogP 3.97, HBA 7, HBD 1, PSA 68.1, QED 0.62
Compound (SMILES): Nc1ccc2ncnc(Nc3ccc4c(ccn4Cc4cccc(F)c4)c3)c2c1
InChIKey: WYXMKTQSYLOAAG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (14 to 721 residues) (unknown origin) by western blot analysis
Measurement: IC50 = 3.01 nM (pChEMBL 8.520000457763672)
Descriptors: MW 383.43, ALogP 5.1, HBA 5, HBD 2, PSA 68.76, QED 0.42
Compound (SMILES): Nc1cccc(CNc2cc(C(F)(F)F)cc3[nH]ncc23)c1
InChIKey: PBTNIQXFONVAPB-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal hexa-histidine tagged human TDO (19 to 388 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 306.29, ALogP 3.78, HBA 3, HBD 3, PSA 66.73, QED 0.65
Compound (SMILES): CC1(C)c2cc(N3CCOCC3)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCC4CC4)ccn3)ccc21
InChIKey: LWMPTEZPBQOOSS-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 518.61, ALogP 5.72, HBA 6, HBD 0, PSA 64.8, QED 0.32
Compound (SMILES): O=C1N(CCc2ccccc2)c2ccc(F)cc2C1(Cl)Cl
InChIKey: KYMKXPCMJSKOFB-UHFFFAOYSA-N
Target: Parkinson disease protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99497
Assay: Inhibition of pET3a-His-tagged DJ1 (unknown origin) expressed in Escherichia coli BL21 assessed as decrease in esterase activity using DiFMUAc as substrate
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 324.18, ALogP 4.05, HBA 1, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): O=C(O)/C=C1\CCCc2c(/C=C/c3c(Cl)cccc3Cl)cccc2C1O
InChIKey: JVXBXDVALLBIBY-CYZWUHAYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cortical membrane homogenates measured after 1 hr by TopCount scintillation counting method
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 389.28, ALogP 5.54, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): O=C(Nc1nccs1)C(c1ncn2c1CCC2)N1Cc2ccc(C#Cc3ccc(CN4CCCCC4)cc3)cc2C1=O
InChIKey: GVOVNRNBMZTWHO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 576.73, ALogP 5.01, HBA 7, HBD 1, PSA 83.36, QED 0.33
Compound (SMILES): C[C@H]1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccn(CCN(C)C)n4)c4ccccc43)cn12
InChIKey: PTMREIGUVZHIEP-JPHFWNGBSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length GST-tagged p38alpha expressed in Escherichia coli preincubated for 2 hrs followed by ATP addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 679.87, ALogP 6.13, HBA 11, HBD 2, PSA 122.67, QED 0.19
Compound (SMILES): O=S(=O)(N1CCNCC1)N(Cc1ccc(-c2nnc(C(F)(F)F)o2)cc1F)c1cccnc1
InChIKey: UVZLMQMSSNANJH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using BML-AK511 as substrate incubated for 60 mins by fluorimetric assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 486.45, ALogP 2.45, HBA 7, HBD 1, PSA 104.46, QED 0.53
Compound (SMILES): N=C1N[C@H]2[C@H](CN3C(=O)CCC3=O)NC(=N)N3C[C@H](NC(=O)c4ccccc4C(F)(F)F)C(O)(O)[C@]23N1
InChIKey: KNBQLYVTGCPHDR-UPDUFCCMSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell patch clamp electrophysiology recording
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 524.46, ALogP -1.95, HBA 7, HBD 8, PSA 193.97, QED 0.16
Compound (SMILES): Cn1cc(Cc2cc(=O)n3nc(Nc4c5c(cc6c4CCC6)CCC5)nc3[nH]2)cn1
InChIKey: QZPZMWGKQJMOFN-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated PBMC (unknown origin) assessed as reduction in IL-1beta release pretreated for 30 mins followed by ATP stimulated and measured after 1 hr by ELISA
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 401.47, ALogP 2.46, HBA 7, HBD 2, PSA 92.9, QED 0.55
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(C(=O)N3CCCC3)nc2)c1OC
InChIKey: NGWVZLZTMOBRGM-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human Jurkat cells assessed as reduction in IFNalpha induced STAT3 phosphorylation incubated for 24 hrs by HTRF assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 558.6, ALogP 2.82, HBA 9, HBD 4, PSA 167.54, QED 0.31
Compound (SMILES): CN1C(=O)C(C2CC2)N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: MNWULHVRXGNSEJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant full length N-terminal GST -tagged human MST1 expressed in baculovirus infected Sf9 insect cells using KKSRGDYMTMQIG as substrate incubated for 1 hr in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 388.45, ALogP 1.06, HBA 7, HBD 2, PSA 121.52, QED 0.8
Compound (SMILES): C=C(c1ccccc1)[C@@]12CC[C@@H](O)C1CC(CCCCCCCCCC(=O)O)=C2c1ccccc1
InChIKey: YGTFMMNUBBGVSN-WFNDOTKZSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Binding affinity to N-terminal 6-His tagged human LRH-1 LBD (299 to 541 residues) expressed in Escherichia coli BL21-(DE3) assessed as inhibition constant using 6N-FAM as substrate by fluorescence polarization competition assay
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 472.67, ALogP 7.91, HBA 2, HBD 2, PSA 57.53, QED 0.29
Compound (SMILES): CC#CC(=O)N1CC=C(c2c[nH]c3ncnc(-c4ccc(CNC(=O)c5ccccc5)c(F)c4)c23)CC1
InChIKey: MMGMXYVAPMJPNR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 493.54, ALogP 4.33, HBA 4, HBD 2, PSA 90.98, QED 0.41
Compound (SMILES): Cn1nccc1-c1ccc2nc(-c3cccc4[nH]ccc34)nc(N3C4CCC3COC4)c2c1
InChIKey: ZSCQCBFSOIRJMW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant full length ATR using GST-cMyc-p53 as substrate incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 436.52, ALogP 4.55, HBA 6, HBD 1, PSA 71.86, QED 0.45
Compound (SMILES): C#Cc1ccc2ncn(-c3ccnc(N)n3)c2c1
InChIKey: XQCBJSUBJMYDGO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of His6-tagged human NIK (330 to 680 residues) S549D mutant expressed in baculovirus-infected Sf9 cells incubated for 30 mins in presence of ATP by ADP-GloTM assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 235.25, ALogP 1.38, HBA 5, HBD 1, PSA 69.62, QED 0.65
Compound (SMILES): NCCCCNc1ccc(Nc2nc(N[C@H]3CC[C@H](N)CC3)nc3c2ncn3C2CCCC2)cc1
InChIKey: GSQNTGGWLBUZMI-XGAFWQRZSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 477.66, ALogP 4.52, HBA 9, HBD 5, PSA 131.73, QED 0.27
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(-n3cc(-c4ccc(-c5ccccc5)cc4)nn3)cc2)CCOCC1
InChIKey: KMXAXPCBRVZOGA-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 504.57, ALogP 3.43, HBA 8, HBD 2, PSA 123.41, QED 0.3
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1ccc2c(c1)C(N(C)C(=O)Cc1cccc(N(C)C)c1)CCC2
InChIKey: XVWAZIIFDSSFJE-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at OX1R (unknown origin)
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 654.83, ALogP 6.01, HBA 6, HBD 1, PSA 99.26, QED 0.23
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2cn(C)cn2)c1
InChIKey: LLCVDQHLYHBAHR-UHFFFAOYSA-N
Target: Transcriptional coactivator YAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46937
Assay: Inhibition of YAP (unknown origin) incubated for 24 hrs by Promega Dual-Luciferase Reporter Assay
Measurement: IC50 = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 410.42, ALogP 3.76, HBA 5, HBD 2, PSA 76.02, QED 0.67
Compound (SMILES): CC1(C)COc2ccc(C#N)cc2C1O
InChIKey: UXAGDCBXJGTFJK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as a substrate and measured for 125 sec by DTNB based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.24, ALogP 2.01, HBA 3, HBD 1, PSA 53.25, QED 0.7
Compound (SMILES): C[C@H](CCC(=O)NCCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)[C@H]1CC[C@H]2C3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: IEEWMNBCXAPAKO-VQLRKIGESA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of rat ATX lysoPLD activity using LPC as substrate assessed as reduction in choline release measured after 60 mins by HVA fluorescence based analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 651.74
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: ODDYOKOZUOFBIG-YYBNVSHVSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 0.4053 nM (pChEMBL 9.390000343322754)
Descriptors: MW 448.32, ALogP 4.66, HBA 3, HBD 0, PSA 54.45, QED 0.3
Compound (SMILES): COC(=O)NS(=O)(=O)c1sc(CC(C)C)nc1-c1ccc(Cn2ccnc2C2CC2)cc1
InChIKey: CELPYMNIHDSYFN-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of 125I-[Sar1,Ile8]ANGII form recombinant human full length AT2 receptor expressed in HEK293 cells incubated for 120 mins by scintillation counting method
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 474.61, ALogP 4.18, HBA 8, HBD 1, PSA 103.18, QED 0.53
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)/C(C#N)=C/c2ccc(Cl)cc2)cc1
InChIKey: KMYFFBSCXZDPBK-KWEZIPGFSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC as substrate and measured after 30 mins
Measurement: IC50 = 3.67 nM (pChEMBL 8.4399995803833)
Descriptors: MW 713.28, ALogP 4.29, HBA 6, HBD 5, PSA 169.29, QED 0.11
Compound (SMILES): CC1=C[C@@H](/C=C(\C)c2ccc(C(=O)O)cc2)[C@]2(C(=O)O)C=C[C@@H](CCOC(=O)c3ccc(Oc4cccnc4)cc3)C[C@@H]2C1
InChIKey: QGJJPEJOSVXUMF-JWZNTPTQSA-N
Target: MCL1-BAK1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16611
Assay: Binding affinity to Mcl-1/Bak (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 593.68, ALogP 7.45, HBA 6, HBD 2, PSA 123.02, QED 0.18
Compound (SMILES): Cc1c(COc2ccc(CNCCC(=O)NO)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIKey: SQCCVGNLDJDQFM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys-(acetyl)-AMC as substrate incubated for 0.5 hr and measured after 20 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.62, ALogP 5.68, HBA 6, HBD 3, PSA 103.61, QED 0.13
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCc2cccc3ccccc23)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: CPBGJFKCZPZPEX-ZFHKKGHBSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 = 19540 nM (pChEMBL 4.710000038146973)
Descriptors: MW 521.58, ALogP 0.53, HBA 11, HBD 5, PSA 185.87, QED 0.2
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCC(=O)Nc1ccccc1N)c1nnc(C)n1-2
InChIKey: LNIICUXUOAFIAD-QHCPKHFHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) incubated for 30 mins by ELISA method
Measurement: IC50 = 29.56 nM (pChEMBL 7.53000020980835)
Descriptors: MW 576.13, ALogP 5.31, HBA 8, HBD 3, PSA 127.29, QED 0.19
Compound (SMILES): CC(C)C[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)NCCC(=O)N[C@@H](CCCCNC(=O)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)C(N)=O
InChIKey: RYAGYNMVSFCLCI-DWKZJMNWSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 1284.31
Compound (SMILES): O=C(Cn1cc(CO)nn1)Nc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: GGAVRUPUSWDSSV-UVLCOCDESA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Binding affinity to Pseudomonas aeruginosa PAO1 LecA assessed as dissociation constant
Measurement: Kd = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 410.38, ALogP -2.41, HBA 11, HBD 6, PSA 179.42, QED 0.29
Compound (SMILES): CCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](OCC(=O)O)CN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC1=O
InChIKey: IQVUKEMUENPMIK-CCWBTXDNSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12D mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 2098.49
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cc(-c6ccc7c8c(cccc68)CC7)c6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: WDJOEADYGJCKQO-VVKUOYIHSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human wild type STING expressed in 293T cells by digitonin cell based assay
Measurement: EC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 825.62, ALogP 1.18, HBA 19, HBD 7, PSA 316.76, QED 0.12
Compound (SMILES): Cc1cc(-c2cc(C(F)(F)F)ccc2O[C@H]2C[C@@]2(CN)c2ccc(F)cc2F)n[nH]1
InChIKey: GGPJTWFNIVZVBE-VQTJNVASSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human ALK (1058 to 1620 residues) expressed in baculovirus expression system using poly-(GT)-biotin as substrate preincubated for 10 mins followed by addition of substrate and ATP for 60 mins by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 423.39, ALogP 4.73, HBA 3, HBD 2, PSA 63.93, QED 0.58
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(-c3cnc(NC(C)C)[nH]c3=O)nc2)ccn1
InChIKey: AJWFZWUKPLWQBJ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal His6-tagged recombinant human CSF1R (542 to 919 residues) measured by spectrophotometric analysis
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 380.41, ALogP 2.2, HBA 7, HBD 3, PSA 121.89, QED 0.6
Compound (SMILES): O=C(OCc1ccccc1)N1OCCC1n1cc(COCc2ccccc2)c(=O)[nH]c1=O
InChIKey: ADNHIYQLYIYVHQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 LTR reverse transcriptase infected in human CEM cells using RNA template incubated for 1 hr by RT-PCR based cell-free assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 437.45, ALogP 2.73, HBA 7, HBD 1, PSA 102.86, QED 0.61
Compound (SMILES): Nc1nc(C(=O)NCCc2cccc(Cl)c2)cn2c1nc1ccccc12
InChIKey: NEBGFABBLQXFDT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2AAR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]ZM241385 addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 40.04 nM (pChEMBL 7.400000095367432)
Descriptors: MW 365.82, ALogP 3.09, HBA 5, HBD 2, PSA 85.31, QED 0.58
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2[C@@H](c2cccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)C(O)C(O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
InChIKey: XZINBWWCZGRBRS-JWLNASMESA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48764
Assay: Inhibition of human NHE3 expressed in opossum kidney cells assessed as reduction in Na-HEPES buffer-mediated pH recovery in presence of NEH1 inhibitor ethyl isopropyl amiloride by BCECF-AM dye based fluorescence assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 1179.08
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCCCOc5ccc(C(=O)NO)cc5)c4)nc3c2)c1
InChIKey: XQENQGTVHFJEKT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 653.78, ALogP 6.01, HBA 11, HBD 3, PSA 135.89, QED 0.06
Compound (SMILES): N#Cc1cn(Cc2ccccc2Cl)c2ccc(NC(=O)c3cc(=O)[nH]cn3)cc12
InChIKey: IOEVGVRNLWZRMY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate incubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 403.83, ALogP 3.55, HBA 5, HBD 2, PSA 103.57, QED 0.54
Compound (SMILES): N#Cc1cccc(Cn2cc(COc3ccccc3C=O)nn2)c1
InChIKey: ROIUVZZDNGXMOC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 2 mins by spectrophotometry
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 318.34, ALogP 2.59, HBA 6, HBD 0, PSA 80.8, QED 0.65
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc(Cc2nc3cc(C(=O)Nc4ccccc4)ccc3n2CCC(C)C)cc1
InChIKey: NJGDBYQVHKTKOH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition and measured every 30 sec for 3 mins by DTNB-based UV analysis
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 554.74, ALogP 7.98, HBA 5, HBD 2, PSA 85.25, QED 0.15
Compound (SMILES): Cc1noc(C)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NC2CCC2)nn1C1CCCC1
InChIKey: YNBTWAWJCBMXBG-QFIPXVFZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells co-expressing Galphaq16 assessed as stimulation of Ca2+ mobilization measured at 1 sec interval for 90 sec by fluorescent Calcium 5-dye based FLIPR-calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.68, ALogP 4.3, HBA 7, HBD 2, PSA 105.29, QED 0.49
Compound (SMILES): CC1(C)Oc2cc(C3(CCCBr)CCC3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: WUGPBSYVIMUQIH-BRWVUGGUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP-55,940 from CB1R in rat brain membranes measured by radioligand based competition binding assay
Measurement: Ki = 8.75 nM (pChEMBL 8.0600004196167)
Descriptors: MW 423.39, ALogP 5.4, HBA 3, HBD 2, PSA 49.69, QED 0.64
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)c1ccccc1)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: HPHBDSFXEBBZEY-MHZLTWQESA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TG2 (unknown origin) using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate and measured by colorimetric assay
Measurement: Ki = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 526.64, ALogP 3.4, HBA 4, HBD 2, PSA 98.82, QED 0.31
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CC(CC1CCN(Cc3ccccc3)CC1)C2=O
InChIKey: WQOYPLAIDVTSDH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 433.59, ALogP 5.67, HBA 4, HBD 0, PSA 38.77, QED 0.56
Compound (SMILES): Cc1c(-c2ccnn2C)nnc(N2CCC(NC(=O)Nc3ccc(Oc4nc(NC5CCOCC5)ncc4C(F)(F)F)cc3)CC2)c1C
InChIKey: MQWIJXYSCRSEOB-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of SMO in mouse 3T3/HH FlashII-7 cells incubated for 36 hrs in presence of SHH by Gli-luciferase reporter assay
Measurement: IC50 = 190.3 nM (pChEMBL 6.71999979019165)
Descriptors: MW 666.71, ALogP 5.48, HBA 11, HBD 3, PSA 144.24, QED 0.22
Compound (SMILES): CC1(NCCCCC(=O)NO)CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: BHOMOMVINVDARY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of wild type SHP2 (unknown origin) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by microplate reader method
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 467.4, ALogP 3.66, HBA 7, HBD 4, PSA 116.4, QED 0.27
Compound (SMILES): CC1=Cc2ccc(C(=O)O)cc2Oc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nc21
InChIKey: ZAYKPBKUNIHCDW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed as induction of coactivator SRC-1 peptide recruitment measured by TR-FRET assay
Measurement: EC50 = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 535.38, ALogP 7.86, HBA 6, HBD 1, PSA 94.68, QED 0.27
Compound (SMILES): c1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
InChIKey: QZBWRRCYSQGONG-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 302.34, ALogP 4.49, HBA 4, HBD 2, PSA 62.83, QED 0.58
Compound (SMILES): Cc1cc(C(F)(F)F)cc(N2C(=O)[C@H](O)[C@H](O)[C@@H]2C(=O)N(C)c2ccc(F)c(Cl)c2)n1
InChIKey: YJJOABOMFPGRED-BZUAXINKSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of recombinant human full length DNA polymerase theta using DNA substrate measured after 1 hrs in presence of dNTPs by plate reader assay
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 461.8, ALogP 2.3, HBA 5, HBD 2, PSA 93.97, QED 0.68
Compound (SMILES): CCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@]5(C(=O)NCCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: PCPJPPRBRQOJQS-BPAPBCFSSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at FXR (unknown origin) expressed in HEK293T cells cotransfected with pCMV-Script-hFXR/pGL4.11-hSHP-Luciferase incubated for 24 hrs in presence of GW4064 by Steady-glo luciferase assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 599.9, ALogP 8.03, HBA 4, HBD 2, PSA 92.7, QED 0.28
Compound (SMILES): CC(C)(C)CCN1C(=O)C(=O)c2cc(F)ccc21
InChIKey: BXKLRQNWWNEHHA-UHFFFAOYSA-N
Target: Parkinson disease protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99497
Assay: Inhibition of pET3a-His-tagged DJ1 (unknown origin) expressed in Escherichia coli BL21 assessed as decrease in esterase activity using DiFMUAc as substrate
Measurement: IC50 = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 249.28, ALogP 2.79, HBA 2, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): C=CC(=O)N1CCC(C(=O)NS(=O)(=O)c2ccccc2)(c2ccccc2)CC1
InChIKey: AGASBUGRMSJZTB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Inhibition of GST-tagged human MLL1 (1147 to 1203 residues) expressed in Escherichia coli BL21 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 398.48, ALogP 2.24, HBA 4, HBD 1, PSA 83.55, QED 0.78
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cn1cc(COc2ccc(/C=C/C3=[N+]4C(=Cc5ccc(-c6cccs6)n5[B-]4(F)F)C=C3)cc2)nn1)C(N)=O
InChIKey: VSFZOXZGJPFVLR-RQZICYRLSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1181.15
Compound (SMILES): N=C(N)Nc1ccc(C(=O)Nc2ccc3c(c2)B(O)OC3)cc1
InChIKey: WJTODPUBLZHNPT-UHFFFAOYSA-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 main protease transfected in Escherichia coli BL21 (DE3) using 2-Abz-Ser-AlaVal-Leu-Gln-Ser-Gly-Tyr(3-NO2)-Arg-OH as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by FRET assay
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 310.12
Compound (SMILES): C[n+]1c2ccccc2c(NCC(=O)[C@@H](N)Cc2ccccc2)c2oc3ccccc3c21
InChIKey: HNUQEJNSHMMBRZ-FQEVSTJZSA-O
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin) by TRAP-LIG assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 410.5, ALogP 4.11, HBA 4, HBD 2, PSA 72.14, QED 0.41
Compound (SMILES): Cn1ncc2ccc(NC(=O)N3CCN(c4ccc(Cl)cn4)CC3)cc21
InChIKey: NJNAWYLWFUAAIH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium accumulation measured at 180 sec by fluorescence based microplate reader analysis
Measurement: EC50 = 3556 nM (pChEMBL 5.449999809265137)
Descriptors: MW 370.84, ALogP 2.98, HBA 5, HBD 1, PSA 66.29, QED 0.75
Compound (SMILES): CCCC[C@@]1(CO)NC[C@H](O)[C@H]1O
InChIKey: WFWDQINWGQVJDA-YIZRAAEISA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal maltase assessed as release of D-glucose using maltose as substrate by colorimetric analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 189.25, ALogP -0.77, HBA 4, HBD 4, PSA 72.72, QED 0.47
Compound (SMILES): COc1ccc(N2Cc3cnc(NCC4CC4)nc3C3(CCN(Cc4cc[nH]n4)C3)C2=O)cc1
InChIKey: CBHUSCSYQHQLDW-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells assessed as S-adenosyl methionine production using L-methionine as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of ATP
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 459.55, ALogP 2.72, HBA 7, HBD 2, PSA 99.27, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)NCCOCCOCCOCCOCCC(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: OTXLRJQRHMQRIO-JOPGAHKOSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 1324.67
Compound (SMILES): Nc1ncc(/C=C2\CCc3c(O)cccc3C2=O)cn1
InChIKey: RAXVFROPBVPRDH-UXBLZVDNSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Displacement of [3H]NECA from A2AAR in rat striata assessed as inhibition constant in presence of N6-cyclopentyladenosine by radioligand competitive binding assay
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 267.29, ALogP 1.98, HBA 5, HBD 2, PSA 89.1, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccn(C(CC2CC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NCc2ccccc2)c1=O
InChIKey: NLVRHQFXQFSBQK-GXBCDIMNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-COV2 main protease using DabcylKTSAVLQISGFRKM-E(Edans)-N1-as substrate by FRET assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 593.68, ALogP 2.43, HBA 8, HBD 4, PSA 164.7, QED 0.27
Compound (SMILES): CCN1CCN(c2cccc(Nc3ncnc(-c4cccnc4Nc4c(Cl)c(OC)cc(OC)c4Cl)n3)c2)CC1
InChIKey: VOZIDBQIYRSKJX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild-type FGFR1 (unknown origin) by radiometric kinase activity assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 581.51, ALogP 5.89, HBA 10, HBD 2, PSA 100.56, QED 0.25
Compound (SMILES): COc1cccc(F)c1-c1cc2c(NCc3ccc(N4CCN(C)CC4)cc3)n[nH]c2cn1
InChIKey: BDUMIRSFNLPBJK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (1 to 346 residues) (unknown origin) assessed as inhibition constant by Lanthascreen binding assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 446.53, ALogP 4.14, HBA 6, HBD 2, PSA 69.31, QED 0.46
Compound (SMILES): O=C1N(C2CCCCC2)CCC12CCCN2Cc1cccc(C(F)(F)F)c1
InChIKey: XUMDELJQHCENIG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using 3H-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 380.45, ALogP 4.61, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): N#Cc1ccc(-c2cncc(C3=NO[C@]4(C(=O)Nc5ccc6[nH]ncc6c5)[C@H]5CC[C@H](C5)[C@H]34)c2)cc1
InChIKey: YIKSHQRPRYKWGU-MNAYGOKHSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 474.52, ALogP 4.65, HBA 6, HBD 2, PSA 116.05, QED 0.45
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(OC[C@@H](N)CC(C)C)c(F)c2)ccn1
InChIKey: JJNHJOVVASIHIL-INIZCTEOSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UHJ0
Assay: Displacement of 3H-LP-927443 from AAK1 in C57BL6 mouse brain homogenate assessed as inhibition constant incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 345.42, ALogP 3.6, HBA 4, HBD 2, PSA 77.24, QED 0.8
Compound (SMILES): N#CCC(=O)N1CCC2(CCC(c3cccc4nc(NC(=O)C5CC5)nn34)CC2)CC1
InChIKey: FZWPVTYWIZWDOF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using MGEEPLYWSFPAKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 420.52, ALogP 3.26, HBA 6, HBD 1, PSA 103.39, QED 0.82
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cccc(C(=O)N4CCCC4)c3)nc3[nH]ncc23)[C@H]2C=C[C@@H]1C2
InChIKey: BZSVFTOQMKSWRO-SPLQCWDRSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 458.53, ALogP 2.42, HBA 7, HBD 4, PSA 141.92, QED 0.42
Compound (SMILES): NNC(=O)c1nc(-c2ccccc2)cc(N2CCc3cnccc3C2)n1
InChIKey: MUKCVBUVJXOUTH-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 346.39, ALogP 1.7, HBA 6, HBD 2, PSA 97.03, QED 0.43
Compound (SMILES): Oc1ccc(C2Oc3cc(O)cc(O)c3/C(=N/C(=S)Nc3ccccc3)C2O)c(O)c1
InChIKey: ZQUTYBLKNCJVOP-CLCOLTQESA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction on ammonia production using urea as substrate incubated for 15 mins by indophenol reagent based microplate reader assay
Measurement: IC50 = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 438.46, ALogP 3.19, HBA 7, HBD 6, PSA 134.77, QED 0.34