lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC1=O)CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: RXSWLHXOULKHGB-MYPXIQOLSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Z-Phe-Arg-AMC substrate after 30 mins by spectrophotometric assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 2058.45
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CO)NC1=O)CSC[C@H](NC(=O)[C@H](C)N)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: FAWGFZSKQMGFDW-GPWGALKDSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Z-Phe-Arg-AMC substrate after 30 mins by spectrophotometric assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1839.08
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)N)CSCc2cc3cc(c2)CSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)NCC(N)=O)CSC3
InChIKey: IRHKZLUEFHIQGW-MBJFVKNHSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using N-Suc-Ala-Ala-Phe-Pro-pNA substrate by calorimetric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1970.2
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)N)CSCc2cc3cc(c2)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CSC3)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: TVXHODLMTNOZPW-RMLLXOFQSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using N-Suc-Ala-Ala-Phe-Pro-pNA substrate by calorimetric assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1716
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)N)CSCc2cc3cc(c2)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@H](CSC3)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: WVEUROXPEHTIBM-USIGVULVSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using N-Suc-Ala-Ala-Phe-Pro-pNA substrate by calorimetric assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1941.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O
InChIKey: ZZDNODUQSUPCFL-IZKMLTDLSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Binding affinity to prostate specific antigen
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 1567.87
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JUJCAGFMOGUOGB-PNAUXIANSA-N
Target: Kallikrein-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P20151
Assay: Binding affinity to human kallikrein 2
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 1297.53
Compound (SMILES): NS(=O)(=O)c1cn(-c2ncnc3[nH]cnc23)ccc1=O
InChIKey: IQLVJIAYLAHSSP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned catalytic domain of CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 292.28, ALogP -0.85, HBA 7, HBD 2, PSA 136.62, QED 0.63
Compound (SMILES): C[C@H](c1cccc(OC(=O)N(C)C)c1)N1CCCCC1
InChIKey: AZSNSMQGNNSLPD-CYBMUJFWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellmans test
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 276.38, ALogP 3.29, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): Nc1cc(Cl)ccc1Oc1ccccc1
InChIKey: SXEBHIMOUHBBOS-UHFFFAOYSA-N
Target: Enoyl-acyl carrier reductase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6UCJ9
Assay: Inhibition of Toxoplasma gondii enoyl reductase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 219.67, ALogP 3.71, HBA 2, HBD 1, PSA 35.25, QED 0.78
Compound (SMILES): c1cc(-c2cnc3sc(NCC4CC4)nn23)ccn1
InChIKey: LIGZLOYUNBSQQE-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 271.35, ALogP 2.67, HBA 6, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): CC(C)CNc1nn2c(-c3ccncc3)cnc2s1
InChIKey: BWXFREREELCTCS-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1
Measurement: IC50 = 6180 nM (pChEMBL 5.210000038146973)
Descriptors: MW 273.37, ALogP 2.92, HBA 6, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): Oc1ccc(CNc2ccc3cn[nH]c3c2)cc1O
InChIKey: FOCLURCEJLBSGE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R-mediated Poly Glu4Tyr phosphorylation by ELISA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 255.28, ALogP 2.59, HBA 4, HBD 4, PSA 81.17, QED 0.54
Compound (SMILES): Oc1ccc(CNc2ccc3ccccc3c2)cc1O
InChIKey: QYMHAOZLKJHVDJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R-mediated Poly Glu4Tyr phosphorylation by ELISA
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 265.31, ALogP 3.86, HBA 3, HBD 3, PSA 52.49, QED 0.63
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)O
InChIKey: NKBOZRFGDRKHJC-XBVXHELOSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity to urokinase-type plasminogen activator
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 1491.75
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O
InChIKey: DOMUPYNPHNKSQP-ZPJKPQIISA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity to urokinase-type plasminogen activator
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1190.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CC(=O)O)NC(=O)CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O
InChIKey: JCCNAHHVTJWDIC-OBHWVXMYSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Binding affinity to angiotensin converting enzyme 2
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 2735.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCCCN)C(=O)O
InChIKey: WPZPUDYAMRTIGH-BTNSXGMBSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Binding affinity to ErbB-2
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 715.9, ALogP -2.2, HBA 12, HBD 12, PSA 275.3, QED 0.05
Compound (SMILES): C[C@@H](O)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CS)C(=O)N[C@H](CS)C(=O)O
InChIKey: NPDCPCSUDZVMAN-SOAPZXLMSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Binding affinity to pancreatic lipase
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 970.1, ALogP -6.34, HBA 16, HBD 14, PSA 413.63, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)O
InChIKey: VYOQLKJIJNJMFI-PFUIYCOPSA-N
Target: Deoxyribonuclease-2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00115
Assay: Binding affinity to Dnase 2
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1551.95
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: SYPVWRFLOBCZKO-MELGYJOSSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Z-Phe-Arg-AMC substrate after 30 mins by spectrophotometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1872.15
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)NCC(N)=O
InChIKey: HFLGKAMEZPGPCA-HJGMZIALSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Z-Phe-Arg-AMC substrate after 30 mins by spectrophotometric assay
Measurement: IC50 = 5707 nM (pChEMBL 5.239999771118164)
Descriptors: MW 1975.34
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](C)N)[C@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: YKZKODLTIIYGAU-KTWGUHOGSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Z-Phe-Arg-AMC substrate after 30 mins by spectrophotometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1766.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)N[C@@H](CS)C(=O)NCC(N)=O
InChIKey: IHCIVWJSOFPNDK-BKIIEESMSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Z-Phe-Arg-AMC substrate after 30 mins by spectrophotometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1827.06
Compound (SMILES): CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
InChIKey: ZZSBPGIGIUFJRA-AKIDMACVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant autophosphorylation in human RS4-11 cells after 2 hrs by electrochemiluminescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 586.65, ALogP 5.4, HBA 7, HBD 2, PSA 97.96, QED 0.29
Compound (SMILES): O=c1[nH]nnc2sc3c(c12)CCCC3
InChIKey: GTRWBCRNNYLZNQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 207.26, ALogP 1.26, HBA 4, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): Cn1nnc2sc3c(c2c1=O)CCCC3
InChIKey: JRNMITOICVFZHK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 221.28, ALogP 1.27, HBA 5, HBD 0, PSA 47.78, QED 0.67
Compound (SMILES): OCCNC(=S)Nc1ccc(C(F)(F)F)cc1
InChIKey: PRIOXKMESRGCPR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 264.27, ALogP 1.98, HBA 2, HBD 3, PSA 44.29, QED 0.73
Compound (SMILES): OCCSC(=S)Nc1ccc(Cl)c(Cl)c1
InChIKey: ROMAARXNRNNPSD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 282.22, ALogP 3.42, HBA 3, HBD 2, PSA 32.26, QED 0.83
Compound (SMILES): O=C(NCCCO)c1cc(Cl)ccc1O
InChIKey: ZLTAZLVRBUEHDS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 229.66, ALogP 1.16, HBA 3, HBD 3, PSA 69.56, QED 0.68
Compound (SMILES): OCCN(CCO)Cc1cc(Cl)c2cccnc2c1O
InChIKey: GUIUBQVCTXKBAQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 296.75, ALogP 1.38, HBA 5, HBD 3, PSA 76.82, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: UCZDWGAJSOUHOU-VDBPWWIZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of human GLP1 receptor expressed in HEK293 cells assessed as increase in cAMP accumulation
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 3169.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: GIERJJUTMQKESL-FNYKLVHGSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of human GLP1 receptor expressed in HEK293 cells assessed as increase in cAMP accumulation
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 3195.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: OESKCQJAFLKHSG-VVJSOMROSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of human GLP1 receptor expressed in HEK293 cells assessed as increase in cAMP accumulation
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 3192.63
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: PJBCUNIGGAMWTP-OXSJKENTSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of human GLP1 receptor expressed in HEK293 cells assessed as increase in cAMP accumulation
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 3352.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HJFOMTDKZAWMJR-JVALEFNKSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of human GLP1 receptor expressed in HEK293 cells assessed as increase in cAMP accumulation
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 3337.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: OHNWHWJZPUOQLN-BVWYRSKVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of human GLP1 receptor expressed in HEK293 cells assessed as increase in cAMP accumulation
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 3364.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@H]1CCCCNC(=O)CC[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: MUAPJZYWQHLSFA-BVWYRSKVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of human GLP1 receptor expressed in HEK293 cells assessed as increase in cAMP accumulation
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 3364.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: CYTYAEZCLCIRKN-YWPGNOIDSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of human GLP1 receptor expressed in HEK293 cells assessed as increase in cAMP accumulation
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 3432.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)N[C@H]1CCCCNC(=O)CC[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: OUYYFXURBMKJEY-YWPGNOIDSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of human GLP1 receptor expressed in HEK293 cells assessed as increase in cAMP accumulation
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 3432.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: TWIAHGFQEUYKDD-OEUJWTPRSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of human GLP1 receptor expressed in HEK293 cells assessed as increase in cAMP accumulation
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 3391.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1)C(=O)N[C@H]1CCCCNC(=O)CC[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: FYABWHBBMJAKQV-OEUJWTPRSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of human GLP1 receptor expressed in HEK293 cells assessed as increase in cAMP accumulation
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 3391.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCCNC(=O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc3cnc[nH]3)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HRDPLYOPIWSCTQ-UEFIEWDWSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of human GLP1 receptor expressed in HEK293 cells assessed as increase in cAMP accumulation
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 3418.73
Compound (SMILES): O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2O)cc1
InChIKey: KVYQMQPIAUECHP-UHFFFAOYSA-N
Target: Enoyl-acyl carrier reductase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6UCJ9
Assay: Inhibition of Toxoplasma gondii enoyl reductase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 265.65, ALogP 3.75, HBA 4, HBD 1, PSA 72.6, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccccc1Oc1ccc(Cl)cc1O
InChIKey: COIDXTLVJPMZNP-UHFFFAOYSA-N
Target: Enoyl-acyl carrier reductase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6UCJ9
Assay: Inhibition of Toxoplasma gondii enoyl reductase
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 265.65, ALogP 3.75, HBA 4, HBD 1, PSA 72.6, QED 0.68
Compound (SMILES): Clc1ccc(Nc2ncnc3[nH]ncc23)cc1
InChIKey: YWMOBFXAHDWFSP-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 245.67, ALogP 2.75, HBA 4, HBD 2, PSA 66.49, QED 0.73
Compound (SMILES): Fc1cccc(Nc2ncnc3[nH]ncc23)c1
InChIKey: MOPUQFYNNVMCTC-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 229.22, ALogP 2.24, HBA 4, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): Brc1ccc(Nc2ncnc3[nH]ncc23)cc1
InChIKey: UNDUUEIHNHSVGI-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 290.12, ALogP 2.86, HBA 4, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): O=C(O)C(=O)c1ccc(OCc2ccc(COc3ccc(C(=O)C(=O)O)cc3)c(C(=O)Nc3ccc(Oc4ccc(-c5ccccc5)cc4)cc3)c2)cc1
InChIKey: VOJWGGTZIBFRLD-UHFFFAOYSA-N
Target: Secreted effector protein (SINGLE PROTEIN), Yersinia pestis
UniProt: O68720
Assay: Inhibition of Yersinia pestis YOpH
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 721.72, ALogP 8.09, HBA 8, HBD 3, PSA 165.53, QED 0.07
Compound (SMILES): O=C(O)C(=O)c1ccc(OCc2ccc(COc3ccc(C(=O)C(=O)O)cc3)c(C(=O)Nc3ccc(Oc4ccc(SC(F)(F)F)cc4)cc3)c2)cc1
InChIKey: JJANBXHKBYNLKS-UHFFFAOYSA-N
Target: Secreted effector protein (SINGLE PROTEIN), Yersinia pestis
UniProt: O68720
Assay: Inhibition of Yersinia pestis YOpH
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 745.68, ALogP 8.04, HBA 9, HBD 3, PSA 165.53, QED 0.05
Compound (SMILES): CCc1ccc(Oc2ccc(NC(=O)c3cc(COc4ccc(C(=O)C(=O)O)cc4)ccc3COc3ccc(C(=O)C(=O)O)cc3)cc2)cc1
InChIKey: VIIXHWYAUWYXPH-UHFFFAOYSA-N
Target: Secreted effector protein (SINGLE PROTEIN), Yersinia pestis
UniProt: O68720
Assay: Inhibition of Yersinia pestis YOpH
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 673.67, ALogP 6.99, HBA 8, HBD 3, PSA 165.53, QED 0.08
Compound (SMILES): CCCCCCc1ccc(Oc2ccc(NC(=O)c3cc(COc4ccc(C(=O)C(=O)O)cc4)ccc3COc3ccc(C(=O)C(=O)O)cc3)cc2)cc1
InChIKey: BPNMNVUNRAEHAO-UHFFFAOYSA-N
Target: Secreted effector protein (SINGLE PROTEIN), Yersinia pestis
UniProt: O68720
Assay: Inhibition of Yersinia pestis YOpH
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 729.78, ALogP 8.55, HBA 8, HBD 3, PSA 165.53, QED 0.04
Compound (SMILES): O=C(O)C(=O)c1ccc(OCc2ccc(COc3ccc(C(=O)C(=O)O)cc3)c(C(=O)Nc3cccc(OCc4ccccc4)c3)c2)cc1
InChIKey: ZEUCIESWWNLADU-UHFFFAOYSA-N
Target: Secreted effector protein (SINGLE PROTEIN), Yersinia pestis
UniProt: O68720
Assay: Inhibition of Yersinia pestis YOpH
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 659.65, ALogP 6.21, HBA 8, HBD 3, PSA 165.53, QED 0.09
Compound (SMILES): CSc1ccc(Oc2ccc(NC(=O)c3cc(COc4ccc(C(=O)C(=O)O)cc4)ccc3COc3ccc(C(=O)C(=O)O)cc3)cc2)cc1
InChIKey: SRTURBKYXRTKJK-UHFFFAOYSA-N
Target: Secreted effector protein (SINGLE PROTEIN), Yersinia pestis
UniProt: O68720
Assay: Inhibition of Yersinia pestis YOpH
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 691.71, ALogP 7.15, HBA 9, HBD 3, PSA 165.53, QED 0.06
Compound (SMILES): O=C(O)C(=O)c1ccc(OCc2ccc(COc3ccc(C(=O)C(=O)O)cc3)c(C(=O)Nc3ccc(Oc4ccc(F)cc4)cc3)c2)cc1
InChIKey: ZXXMJPSRTXFNSH-UHFFFAOYSA-N
Target: Secreted effector protein (SINGLE PROTEIN), Yersinia pestis
UniProt: O68720
Assay: Inhibition of Yersinia pestis YOpH
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 663.61, ALogP 6.56, HBA 8, HBD 3, PSA 165.53, QED 0.09
Compound (SMILES): Cc1ccc(Oc2ccc(NC(=O)c3cc(COc4ccc(C(=O)C(=O)O)cc4)ccc3COc3ccc(C(=O)C(=O)O)cc3)cc2)cc1
InChIKey: AHZGQOZFHMOLKZ-UHFFFAOYSA-N
Target: Secreted effector protein (SINGLE PROTEIN), Yersinia pestis
UniProt: O68720
Assay: Inhibition of Yersinia pestis YOpH
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 659.65, ALogP 6.73, HBA 8, HBD 3, PSA 165.53, QED 0.09
Compound (SMILES): CCCCc1ccc(Oc2ccc(NC(=O)c3cc(COc4ccc(C(=O)C(=O)O)cc4)ccc3COc3ccc(C(=O)C(=O)O)cc3)cc2)cc1
InChIKey: MJSCCOSZGJAQLS-UHFFFAOYSA-N
Target: Secreted effector protein (SINGLE PROTEIN), Yersinia pestis
UniProt: O68720
Assay: Inhibition of Yersinia pestis YOpH
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 701.73, ALogP 7.77, HBA 8, HBD 3, PSA 165.53, QED 0.06
Compound (SMILES): O=C(O)C(=O)c1ccc(OCc2ccc(COc3ccc(C(=O)C(=O)O)cc3)c(C(=O)Nc3ccc(Oc4ccc(Cl)c(Cl)c4)cc3)c2)cc1
InChIKey: VUOYIQPLEBJSJW-UHFFFAOYSA-N
Target: Secreted effector protein (SINGLE PROTEIN), Yersinia pestis
UniProt: O68720
Assay: Inhibition of Yersinia pestis YOpH
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 714.51, ALogP 7.73, HBA 8, HBD 3, PSA 165.53, QED 0.08
Compound (SMILES): O=C(O)C(=O)c1ccc(OCc2ccc(COc3ccc(C(=O)C(=O)O)cc3)c(C(=O)Nc3ccc(Oc4cccc(F)c4)cc3)c2)cc1
InChIKey: ZIXYQIWTPWMUAR-UHFFFAOYSA-N
Target: Secreted effector protein (SINGLE PROTEIN), Yersinia pestis
UniProt: O68720
Assay: Inhibition of Yersinia pestis YOpH
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 663.61, ALogP 6.56, HBA 8, HBD 3, PSA 165.53, QED 0.09
Compound (SMILES): Cc1ccccc1Oc1ccc(NC(=O)c2cc(COc3ccc(C(=O)C(=O)O)cc3)ccc2COc2ccc(C(=O)C(=O)O)cc2)cc1
InChIKey: NTJHTMDUQOSEJE-UHFFFAOYSA-N
Target: Secreted effector protein (SINGLE PROTEIN), Yersinia pestis
UniProt: O68720
Assay: Inhibition of Yersinia pestis YOpH
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 659.65, ALogP 6.73, HBA 8, HBD 3, PSA 165.53, QED 0.09
Compound (SMILES): O=C(O)C(=O)c1ccc(OCc2ccc(COc3ccc(C(=O)C(=O)O)cc3)c(C(=O)Nc3ccc(Oc4ccccc4)cc3)c2)cc1
InChIKey: QUVOOCNJFMYRIG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli using p-nitrophenyl phosphate as substrate by UV spectroscopy
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 645.62, ALogP 6.42, HBA 8, HBD 3, PSA 165.53, QED 0.09
Compound (SMILES): CC(C)c1ccc(Oc2ccc(NC(=O)c3cc(COc4ccc(C(=O)C(=O)O)cc4)ccc3COc3ccc(C(=O)C(=O)O)cc3)cc2)cc1
InChIKey: LSXGEMFYCLITAS-UHFFFAOYSA-N
Target: Secreted effector protein (SINGLE PROTEIN), Yersinia pestis
UniProt: O68720
Assay: Inhibition of Yersinia pestis YOpH
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 687.7, ALogP 7.55, HBA 8, HBD 3, PSA 165.53, QED 0.07
Compound (SMILES): O=C(O)C(=O)c1ccc(OCc2ccc(COc3ccc(C(=O)C(=O)O)cc3)c(C(=O)Nc3ccc(Oc4ccc(F)cc4F)cc3)c2)cc1
InChIKey: BRCOBCQGTAMLJC-UHFFFAOYSA-N
Target: Secreted effector protein (SINGLE PROTEIN), Yersinia pestis
UniProt: O68720
Assay: Inhibition of Yersinia pestis YOpH
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 681.6, ALogP 6.7, HBA 8, HBD 3, PSA 165.53, QED 0.08
Compound (SMILES): COc1ccc(Oc2ccc(NC(=O)c3cc(COc4ccc(C(=O)C(=O)O)cc4)ccc3COc3ccc(C(=O)C(=O)O)cc3)cc2)cc1
InChIKey: ILXJMAWMLISTID-UHFFFAOYSA-N
Target: Secreted effector protein (SINGLE PROTEIN), Yersinia pestis
UniProt: O68720
Assay: Inhibition of Yersinia pestis YOpH
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 675.65, ALogP 6.43, HBA 9, HBD 3, PSA 174.76, QED 0.08
Compound (SMILES): N#Cc1ccc(Oc2ccc(NC(=O)c3cc(COc4ccc(C(=O)C(=O)O)cc4)ccc3COc3ccc(C(=O)C(=O)O)cc3)cc2)cc1
InChIKey: GTBFPQYBDIGHDD-UHFFFAOYSA-N
Target: Secreted effector protein (SINGLE PROTEIN), Yersinia pestis
UniProt: O68720
Assay: Inhibition of Yersinia pestis YOpH
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 670.63, ALogP 6.3, HBA 9, HBD 3, PSA 189.32, QED 0.09
Compound (SMILES): Oc1ccc(CNc2ccc3c(c2)OCO3)cc1O
InChIKey: BCVLSWPQBVRFSW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R-mediated Poly Glu4Tyr phosphorylation by ELISA
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 259.26, ALogP 2.44, HBA 5, HBD 3, PSA 70.95, QED 0.74
Compound (SMILES): Nn1cnc2c(c1=O)C1(CCCC1)Cc1ccccc1-2
InChIKey: VQMVFISLGPSWGO-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of mutant HTT (unknown origin)
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 267.33, ALogP 1.99, HBA 4, HBD 1, PSA 60.91, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCCn1cnc2c(N)ncnc21
InChIKey: OVLNPOAZKHQAAD-BBMPLOMVSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of porcine erythrocyte calpain 1
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 614.71, ALogP 2.55, HBA 10, HBD 4, PSA 183.22, QED 0.12
Compound (SMILES): CCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCn1cnc2c(N)nc(OC)nc21
InChIKey: MBPXUEHDROHPFW-ANYOKISRSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: Inhibition of porcine kidney calpain 2
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 582.66, ALogP 1.73, HBA 11, HBD 4, PSA 192.45, QED 0.15
Compound (SMILES): COc1nc(N)c2ncn(CCCNC(=O)C(=O)C(Cc3ccccc3)NC(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3)c2n1
InChIKey: LMZPTXHQVRKQEC-BBMPLOMVSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of porcine erythrocyte calpain 1
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 644.73, ALogP 2.56, HBA 11, HBD 4, PSA 192.45, QED 0.1
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCCn1ccc(N)nc1=O
InChIKey: GMVNISWUDAZZOM-BBMPLOMVSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 590.68, ALogP 1.97, HBA 9, HBD 4, PSA 174.51, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCCN1CCN(C)CC1
InChIKey: PODDGZAZCICMEW-CPRJBALCSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of porcine erythrocyte calpain 1
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 579.74, ALogP 2.38, HBA 7, HBD 3, PSA 120.08, QED 0.22
Compound (SMILES): CN(N)CCc1ccccc1
InChIKey: NYLHEAVZPYYUJZ-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 150.22, ALogP 1.03, HBA 2, HBD 1, PSA 29.26, QED 0.51
Compound (SMILES): CN(N)CCc1ccccc1F
InChIKey: MDUWMXJBMADREL-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 168.21, ALogP 1.17, HBA 2, HBD 1, PSA 29.26, QED 0.54
Compound (SMILES): CN(N)CCc1ccc(F)cc1
InChIKey: MQVVMFQOFCWCQC-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 168.21, ALogP 1.17, HBA 2, HBD 1, PSA 29.26, QED 0.54
Compound (SMILES): c1ccc2cc(Nc3ncnc4[nH]ncc34)ccc2c1
InChIKey: LWHDYNRRPBHYLP-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 261.29, ALogP 3.25, HBA 4, HBD 2, PSA 66.49, QED 0.58
Compound (SMILES): Nc1ncnc2[nH]nc(Nc3ccc(F)cc3)c12
InChIKey: UQPMANVRZYYQMD-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B in the presence of 20uM ATP
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 244.23, ALogP 1.82, HBA 5, HBD 3, PSA 92.51, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)c2ccco2)cc1
InChIKey: CWRZECMEZICAFW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of sheep COX2 by spectrophotometry
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 250.28, ALogP 1.91, HBA 4, HBD 0, PSA 64.35, QED 0.78
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)c2ccoc2)cc1
InChIKey: ULFFSZMVURLRPK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in PGH2 production by enzyme immunoassay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 250.28, ALogP 1.91, HBA 4, HBD 0, PSA 64.35, QED 0.78
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)c2cccs2)cc1
InChIKey: XYKMPECPWAFYIN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of sheep COX2 by spectrophotometry
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 266.34, ALogP 2.38, HBA 4, HBD 0, PSA 51.21, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)c2ccsc2)cc1
InChIKey: UINJFISXUJQXRO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of sheep COX2 by spectrophotometry
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 266.34, ALogP 2.38, HBA 4, HBD 0, PSA 51.21, QED 0.8
Compound (SMILES): C/C(=C/C(=O)c1ccc(Cl)cc1)Nc1cccc(O)c1
InChIKey: SNEQASFEVWLKOJ-LUAWRHEFSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of mutant HTT (unknown origin)
Measurement: EC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 287.75, ALogP 4.24, HBA 3, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): CC1(C)OC2=C(C(=O)c3ccccc3C2=O)C2OC21
InChIKey: STGAGSZHQWTSQD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of 2,3 dioxygenase
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 256.26, ALogP 1.9, HBA 4, HBD 0, PSA 55.9, QED 0.67
Compound (SMILES): CN(N)CCc1ccccc1Cl
InChIKey: PENHBQQQLAUKCW-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 184.67, ALogP 1.69, HBA 2, HBD 1, PSA 29.26, QED 0.57
Compound (SMILES): CN(N)CCc1cccc(Cl)c1
InChIKey: IANVBRXGDACRLG-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 184.67, ALogP 1.69, HBA 2, HBD 1, PSA 29.26, QED 0.57
Compound (SMILES): CN(N)CCc1ccc(Cl)cc1
InChIKey: CTUJBRFMLJBTHZ-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 184.67, ALogP 1.69, HBA 2, HBD 1, PSA 29.26, QED 0.57
Compound (SMILES): COc1ccccc1CCN(C)N
InChIKey: XCXFQBIIZXPQCP-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 180.25, ALogP 1.04, HBA 3, HBD 1, PSA 38.49, QED 0.56
Compound (SMILES): COc1cccc(CCN(C)N)c1
InChIKey: IAGUFJDIPCVNEL-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 180.25, ALogP 1.04, HBA 3, HBD 1, PSA 38.49, QED 0.56
Compound (SMILES): Oc1cc(Cl)ccc1Oc1cccnc1
InChIKey: FMTNLZVQTURSGP-UHFFFAOYSA-N
Target: Enoyl-acyl carrier reductase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6UCJ9
Assay: Inhibition of Toxoplasma gondii enoyl reductase
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 221.64, ALogP 3.23, HBA 3, HBD 1, PSA 42.35, QED 0.85
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(N)=O
InChIKey: FEYCVCMKQPJLIU-JLRGOXDNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]-(Tyr2)-NDP-MSH from MC1 receptor in mouse B16/F1 cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 2151.5
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)c2ccc(Br)cc2)cc1
InChIKey: MDJBMCZZYBLPTR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of sheep COX2 by spectrophotometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 339.21, ALogP 3.08, HBA 3, HBD 0, PSA 51.21, QED 0.81
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)c2ccc(F)cc2)cc1
InChIKey: HYUDUBGICRHDPP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of sheep COX2 by spectrophotometry
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 278.3, ALogP 2.46, HBA 3, HBD 0, PSA 51.21, QED 0.81
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccccn2)cc1
InChIKey: PCRZBBOIGHSIEX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of sheep COX2 by spectrophotometry
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 233.29, ALogP 2.15, HBA 3, HBD 0, PSA 47.03, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ccc(F)cc2)cc1
InChIKey: QTRCGPBYCSHGJM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of sheep COX2 by spectrophotometry
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 265.31, ALogP 2.97, HBA 3, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): Cc1occ2c1C(=O)c1c(O)ccc(O)c1C2
InChIKey: TZUYDLKHNQUNKS-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MYLK
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 230.22, ALogP 2.13, HBA 4, HBD 2, PSA 70.67, QED 0.58
Compound (SMILES): COc1ccc(CCN(C)N)cc1
InChIKey: OGXMYRJSMLDQJB-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 180.25, ALogP 1.04, HBA 3, HBD 1, PSA 38.49, QED 0.56
Compound (SMILES): COc1ccc(OC)c(CCN(C)N)c1
InChIKey: VCQOIZWZJJSMQM-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 210.28, ALogP 1.05, HBA 4, HBD 1, PSA 47.72, QED 0.58
Compound (SMILES): COc1ccc(CCN(C)N)cc1OC
InChIKey: SXOYQQKWTWDJDB-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 210.28, ALogP 1.05, HBA 4, HBD 1, PSA 47.72, QED 0.58
Compound (SMILES): COc1ccc(CCN(C)N)c(OC)c1OC
InChIKey: LCBLAOMZANIXOA-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human recombinant VAP-1 expressed in CHO cells after 30 mins by coupled colorimetric method
Measurement: IC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 240.3, ALogP 1.06, HBA 5, HBD 1, PSA 56.95, QED 0.59
Compound (SMILES): CCCc1ccc(Oc2cccc(B(O)O)c2)c(O)c1
InChIKey: QRGJVNFTAIGFOA-UHFFFAOYSA-N
Target: Enoyl-acyl carrier reductase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6UCJ9
Assay: Inhibition of Toxoplasma gondii enoyl reductase
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 272.11
Compound (SMILES): CCCc1ccc(Oc2ccc([N+](=O)[O-])cc2)c(O)c1
InChIKey: ZCMLKMGXHLHWIS-UHFFFAOYSA-N
Target: Enoyl-acyl carrier reductase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6UCJ9
Assay: Inhibition of Toxoplasma gondii enoyl reductase
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 273.29, ALogP 4.05, HBA 4, HBD 1, PSA 72.6, QED 0.66
Compound (SMILES): O=Cc1c[nH]c2c1ccc1c2[nH]c2cccc(Br)c21
InChIKey: IYKWFKKDLTZONH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human GST fused Pim3 expressed in Escherichia coli after 30 mins
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 313.15, ALogP 4.38, HBA 1, HBD 2, PSA 48.65, QED 0.5
Compound (SMILES): O=Cc1c[nH]c2c1ccc1c3ccc(Br)cc3[nH]c12
InChIKey: SPEJLOPLPXXWKF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human GST fused Pim3 expressed in Escherichia coli after 30 mins
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 313.15, ALogP 4.38, HBA 1, HBD 2, PSA 48.65, QED 0.5