lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1cnc(N2CCCC2)c2c1[nH]c1ccc(F)cc12
InChIKey: SJSWGFWLFRARFJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 298.32, ALogP 2.55, HBA 3, HBD 2, PSA 75.01, QED 0.76
Compound (SMILES): NC(=O)c1cnc(N2CCCCC2)c2c1[nH]c1ccc(F)cc12
InChIKey: MMGYQTOTWDVWKG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 312.35, ALogP 2.94, HBA 3, HBD 2, PSA 75.01, QED 0.76
Compound (SMILES): CCN(c1ncc(C(N)=O)c2[nH]c3ccc(F)cc3c12)C1CCCCC1
InChIKey: YNKYTUYGFXOPOU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 354.43, ALogP 4.11, HBA 3, HBD 2, PSA 75.01, QED 0.74
Compound (SMILES): NC(=O)c1cnc(NC2CCCCC2)c2c1[nH]c1ccccc12
InChIKey: HQMGUKDCWLDRDK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 308.39, ALogP 3.56, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): NC(=O)c1cnc(NC2CCCCC2)c2c1[nH]c1cc(Cl)ccc12
InChIKey: ZZLDWLCAHCKPNS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 342.83, ALogP 4.21, HBA 3, HBD 3, PSA 83.8, QED 0.67
Compound (SMILES): NC(=O)c1cnc(NC2CCCCC2)c2c1[nH]c1cccc(Cl)c12
InChIKey: VYMXTTQKWUVBCN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 342.83, ALogP 4.21, HBA 3, HBD 3, PSA 83.8, QED 0.67
Compound (SMILES): NC(=O)c1cnc(NC2CCCCC2)c2c1[nH]c1cc(-c3ccccc3)ccc12
InChIKey: DTQRFFQRMXUVRB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 384.48, ALogP 5.23, HBA 3, HBD 3, PSA 83.8, QED 0.45
Compound (SMILES): NC(=O)c1cnc(NC2CCCCC2)c2c1[nH]c1ccc(-c3ccccc3)cc12
InChIKey: USNFVLLNFDHRRA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 384.48, ALogP 5.23, HBA 3, HBD 3, PSA 83.8, QED 0.45
Compound (SMILES): Cn1cc(-c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(NC4CCCCC4)c23)cn1
InChIKey: JPYCNAKIVUEACC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human hERG
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 387.49, ALogP 4.57, HBA 4, HBD 3, PSA 88.73, QED 0.48
Compound (SMILES): Cn1cc(-c2ccc3[nH]c4c(C(N)=O)cnc(NC5CCCCC5)c4c3c2)cn1
InChIKey: MFTABEOJHUIVJY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 388.48, ALogP 3.96, HBA 5, HBD 3, PSA 101.62, QED 0.49
Compound (SMILES): NC(=O)c1ccc(NC2CCCCC2)c2c1[nH]c1cc(-c3cn[nH]c3)ccc12
InChIKey: QWCQVNIBTYLOHK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 373.46, ALogP 4.55, HBA 3, HBD 4, PSA 99.59, QED 0.42
Compound (SMILES): NC(=O)c1cnc(NC2CCCCC2)c2c1[nH]c1cc(-c3ccn[nH]3)ccc12
InChIKey: HCVISALGHUEHJA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 374.45, ALogP 3.95, HBA 4, HBD 4, PSA 112.48, QED 0.43
Compound (SMILES): C[C@H](Nc1ccc(C(N)=O)c2[nH]c3cc(-c4cnn(C)c4)ccc3c12)C(C)(C)C
InChIKey: LUNNEKXNBPTSAG-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2-mediated STAT5 phosphorylation in human HEL 92.1.7 irf1-bla cells
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 389.5, ALogP 4.67, HBA 4, HBD 3, PSA 88.73, QED 0.47
Compound (SMILES): CC(C)Cn1cc(-c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(N[C@@H](C)C(C)(C)C)c23)cn1
InChIKey: PZBUGQROFHTDOV-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 431.58, ALogP 5.79, HBA 4, HBD 3, PSA 88.73, QED 0.36
Compound (SMILES): C[C@H](Nc1ccc(C(N)=O)c2[nH]c3cc(-c4cnc(N)nc4)ccc3c12)C(C)(C)C
InChIKey: YJRBRBORNHEAET-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 402.5, ALogP 4.31, HBA 5, HBD 4, PSA 122.71, QED 0.41
Compound (SMILES): C[C@H](Nc1ccc(C(N)=O)c2[nH]c3cc(-c4ccc(Cl)nn4)ccc3c12)C(C)(C)C
InChIKey: MXMNITSDXKDKHO-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 421.93, ALogP 5.38, HBA 4, HBD 3, PSA 96.69, QED 0.41
Compound (SMILES): C[C@H](Nc1ccc(C(N)=O)c2[nH]c3cc(-c4ccc(N)nn4)ccc3c12)C(C)(C)C
InChIKey: DHOQBCYYNAPJAH-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 402.5, ALogP 4.31, HBA 5, HBD 4, PSA 122.71, QED 0.41
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3c(C(=O)O)c[nH]c3c2)cc1
InChIKey: MUZVVRUJHSGOMN-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human amino-terminal polyhistidine-tagged FXR alpha LBD (amino acids 237 to 472) assessed as cofactor peptide SRC-1 interaction with receptor ligand binding domain after 2 hrs by FRET assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 521.4, ALogP 8.2, HBA 4, HBD 2, PSA 88.35, QED 0.23
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(Cn2ccc3ccc(C(=O)O)cc32)cc1
InChIKey: QIFBFMHDWHANKN-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human amino-terminal polyhistidine-tagged FXR alpha LBD (amino acids 237 to 472) assessed as cofactor peptide SRC-1 interaction with receptor ligand binding domain after 2 hrs by FRET assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 535.43, ALogP 8.05, HBA 5, HBD 1, PSA 77.49, QED 0.22
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(Sc2cccc3sc(C(=O)O)cc23)cc1
InChIKey: VZCDJGUSVCYHHR-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human amino-terminal polyhistidine-tagged FXR alpha LBD (amino acids 237 to 472) assessed as cofactor peptide SRC-1 interaction with receptor ligand binding domain after 2 hrs by FRET assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 570.52, ALogP 9.41, HBA 6, HBD 1, PSA 72.56, QED 0.2
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3sc(C(=O)O)cc3c2)cc1
InChIKey: CSSPSSIDPFLEGN-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human amino-terminal polyhistidine-tagged FXR alpha LBD (amino acids 237 to 472) assessed as cofactor peptide SRC-1 interaction with receptor ligand binding domain after 2 hrs by FRET assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 538.45, ALogP 8.93, HBA 5, HBD 1, PSA 72.56, QED 0.22
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3oc(C(=O)O)cc3c2)cc1
InChIKey: FUUUDGZPCKZPTL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human amino-terminal polyhistidine-tagged FXR alpha LBD (amino acids 237 to 472) assessed as cofactor peptide SRC-1 interaction with receptor ligand binding domain after 2 hrs by FRET assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 522.38, ALogP 8.46, HBA 5, HBD 1, PSA 85.7, QED 0.23
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3[nH]c(C(=O)O)cc3c2)cc1
InChIKey: RYEIPXVNZXWZFN-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human amino-terminal polyhistidine-tagged FXR alpha LBD (amino acids 237 to 472) assessed as cofactor peptide SRC-1 interaction with receptor ligand binding domain after 2 hrs by FRET assay
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 521.4, ALogP 8.2, HBA 4, HBD 2, PSA 88.35, QED 0.23
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3cc(C(=O)O)[nH]c3c2)cc1
InChIKey: NGTSGVXSHKZKMK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human amino-terminal polyhistidine-tagged FXR alpha LBD (amino acids 237 to 472) assessed as cofactor peptide SRC-1 interaction with receptor ligand binding domain after 2 hrs by FRET assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 521.4, ALogP 8.2, HBA 4, HBD 2, PSA 88.35, QED 0.23
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3sc(C(=O)O)cc3n2)cc1
InChIKey: PFUBFRHYUMFKMM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human amino-terminal polyhistidine-tagged FXR alpha LBD (amino acids 237 to 472) assessed as cofactor peptide SRC-1 interaction with receptor ligand binding domain after 2 hrs by FRET assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 539.44, ALogP 8.33, HBA 6, HBD 1, PSA 85.45, QED 0.22
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3c(c2)CC(C(=O)O)C3)cc1
InChIKey: NECTWCGVXCXHKE-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human amino-terminal polyhistidine-tagged FXR alpha LBD (amino acids 237 to 472) assessed as cofactor peptide SRC-1 interaction with receptor ligand binding domain after 2 hrs by FRET assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 522.43, ALogP 7.82, HBA 4, HBD 1, PSA 72.56, QED 0.27
Compound (SMILES): CC(=O)Oc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JJVIZYYWELEUHH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.39, ALogP 3.13, HBA 6, HBD 1, PSA 104.28, QED 0.51
Compound (SMILES): CC(=O)Oc1cccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: NUPUXBPWNYDLDR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.39, ALogP 3.13, HBA 6, HBD 1, PSA 104.28, QED 0.51
Compound (SMILES): Cc1cccc(Nc2nc(N[C@@H]3CCNC3)ncc2C(N)=O)c1
InChIKey: ODRSUVBAJITCIK-GFCCVEGCSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human full-length recombinant 6His-SYK assessed as phosphorylation of Biotin-AAAEEIYGEI substrate after 60 mins by by TR-FRET assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 312.38, ALogP 1.4, HBA 6, HBD 4, PSA 104.96, QED 0.67
Compound (SMILES): Cc1cccc(Nc2nc(N[C@H]3CCNC3)ncc2C(N)=O)c1
InChIKey: ODRSUVBAJITCIK-LBPRGKRZSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human full-length recombinant 6His-SYK assessed as phosphorylation of Biotin-AAAEEIYGEI substrate after 60 mins by by TR-FRET assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 312.38, ALogP 1.4, HBA 6, HBD 4, PSA 104.96, QED 0.67
Compound (SMILES): Cc1cccc(Nc2nc(NC3CNC3)ncc2C(N)=O)c1
InChIKey: IKSLDGDULYIHMY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human full-length recombinant 6His-SYK assessed as phosphorylation of Biotin-AAAEEIYGEI substrate after 60 mins by by TR-FRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 298.35, ALogP 1.01, HBA 6, HBD 4, PSA 104.96, QED 0.66
Compound (SMILES): Cc1cccc(Nc2nc(NCC3CCCCN3)ncc2C(N)=O)c1
InChIKey: CGICNRPZUNAYAP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human full-length recombinant 6His-SYK assessed as phosphorylation of Biotin-AAAEEIYGEI substrate after 60 mins by by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 340.43, ALogP 2.18, HBA 6, HBD 4, PSA 104.96, QED 0.64
Compound (SMILES): Cc1cccc(Nc2nc(NC[C@@H]3CCCN3)ncc2C(N)=O)c1
InChIKey: BWYGQPPOOUSMRI-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human full-length recombinant 6His-SYK assessed as phosphorylation of Biotin-AAAEEIYGEI substrate after 60 mins by by TR-FRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 326.4, ALogP 1.79, HBA 6, HBD 4, PSA 104.96, QED 0.64
Compound (SMILES): Cc1cccc(Nc2nc(NC[C@H]3CCCN3)ncc2C(N)=O)c1
InChIKey: BWYGQPPOOUSMRI-CYBMUJFWSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human full-length recombinant 6His-SYK assessed as phosphorylation of Biotin-AAAEEIYGEI substrate after 60 mins by by TR-FRET assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 326.4, ALogP 1.79, HBA 6, HBD 4, PSA 104.96, QED 0.64
Compound (SMILES): NC(=O)c1cnc(N2CCC[C@H](N)C2)nc1Nc1cccc(C(F)(F)F)c1
InChIKey: ASMLDRAEBPYENO-NSHDSACASA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human full-length recombinant 6His-SYK assessed as phosphorylation of Biotin-AAAEEIYGEI substrate after 60 mins by by TR-FRET assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 380.37, ALogP 2.27, HBA 6, HBD 3, PSA 110.16, QED 0.75
Compound (SMILES): Cc1cccc(Nc2nc(N[C@H]3CCCC[C@H]3N)ncc2C(N)=O)c1
InChIKey: NZNTWOVDIXCHHS-CABCVRRESA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human full-length recombinant 6His-SYK assessed as phosphorylation of Biotin-AAAEEIYGEI substrate after 60 mins by by TR-FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 340.43, ALogP 2.31, HBA 6, HBD 4, PSA 118.95, QED 0.66
Compound (SMILES): Cc1cccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)c1
InChIKey: BDZSQIOBXDJLKM-UONOGXRCSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human full-length recombinant 6His-SYK assessed as phosphorylation of Biotin-AAAEEIYGEI substrate after 60 mins by by TR-FRET assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 342.4, ALogP 1.16, HBA 7, HBD 4, PSA 128.18, QED 0.64
Compound (SMILES): Cc1cccc(Nc2nc(N[C@@H]3COCC[C@@H]3N)ncc2C(N)=O)c1
InChIKey: FHLNQSNSBXXNGY-UONOGXRCSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human full-length recombinant 6His-SYK assessed as phosphorylation of Biotin-AAAEEIYGEI substrate after 60 mins by by TR-FRET assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 342.4, ALogP 1.16, HBA 7, HBD 4, PSA 128.18, QED 0.64
Compound (SMILES): Cc1cccc(Nc2nc(N[C@@H]3COC[C@@H]3N)ncc2C(N)=O)c1
InChIKey: BDGFNUAQDSGUKL-QWHCGFSZSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human full-length recombinant 6His-SYK assessed as phosphorylation of Biotin-AAAEEIYGEI substrate after 60 mins by by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 328.38, ALogP 0.77, HBA 7, HBD 4, PSA 128.18, QED 0.64
Compound (SMILES): Cc1cccc(Nc2nc(N[C@@H]3CCC(F)(F)C[C@@H]3N)ncc2C(N)=O)c1
InChIKey: PXDLCDJCBFEYEN-UONOGXRCSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human full-length recombinant 6His-SYK assessed as phosphorylation of Biotin-AAAEEIYGEI substrate after 60 mins by by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 376.41, ALogP 2.55, HBA 6, HBD 4, PSA 118.95, QED 0.64
Compound (SMILES): Cc1cccc(Nc2nc(N[C@@H]3CC(F)(F)CC[C@@H]3N)ncc2C(N)=O)c1
InChIKey: DNSZJAFGHJNCIE-UONOGXRCSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human full-length recombinant 6His-SYK assessed as phosphorylation of Biotin-AAAEEIYGEI substrate after 60 mins by by TR-FRET assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 376.41, ALogP 2.55, HBA 6, HBD 4, PSA 118.95, QED 0.64
Compound (SMILES): Cc1ccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)cc1
InChIKey: CAIDLKSVZKWPJK-LSDHHAIUSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human full-length recombinant 6His-SYK assessed as phosphorylation of Biotin-AAAEEIYGEI substrate after 60 mins by by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 340.43, ALogP 2.31, HBA 6, HBD 4, PSA 118.95, QED 0.66
Compound (SMILES): Cc1ccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)cc1
InChIKey: KBPYMFSSFLOJPH-UONOGXRCSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human full-length recombinant 6His-SYK assessed as phosphorylation of Biotin-AAAEEIYGEI substrate after 60 mins by by TR-FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 342.4, ALogP 1.16, HBA 7, HBD 4, PSA 128.18, QED 0.64
Compound (SMILES): COc1ccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)cc1
InChIKey: GFFNRPFLOPELKU-UONOGXRCSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human full-length recombinant 6His-SYK assessed as phosphorylation of Biotin-AAAEEIYGEI substrate after 60 mins by by TR-FRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 358.4, ALogP 0.86, HBA 8, HBD 4, PSA 137.41, QED 0.6
Compound (SMILES): Cc1cccc(-c2nn(C(=S)Nc3ccccc3)cc2-c2ccc3ncnn3c2)n1
InChIKey: JLQRMWIHEBEANL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 411.49, ALogP 4.21, HBA 7, HBD 1, PSA 72.93, QED 0.45
Compound (SMILES): CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C1=O
InChIKey: JYJNQKZFUWAVRM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP formation after 45 mins by fluorescence assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 420.56, ALogP 4.15, HBA 4, HBD 0, PSA 56.75, QED 0.63
Compound (SMILES): CCCN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C1=O
InChIKey: OOIAKLSSDOZIEW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP formation after 45 mins by fluorescence assay
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 406.53, ALogP 3.91, HBA 4, HBD 0, PSA 56.75, QED 0.65
Compound (SMILES): CCN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C1=O
InChIKey: ICEQXLWKTMVQNR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP formation after 45 mins by fluorescence assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 392.5, ALogP 3.52, HBA 4, HBD 0, PSA 56.75, QED 0.71
Compound (SMILES): CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C1=O
InChIKey: IPQGNHCGMASCIK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP formation after 45 mins by fluorescence assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 378.48, ALogP 3.13, HBA 4, HBD 0, PSA 56.75, QED 0.75
Compound (SMILES): CC(C)N1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C1=O
InChIKey: DYKRHEJETZMCMN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP formation after 45 mins by fluorescence assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 406.53, ALogP 3.91, HBA 4, HBD 0, PSA 56.75, QED 0.68
Compound (SMILES): O=C1CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C(=O)N1C1CC1
InChIKey: AFIUDWKMRIDODU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP formation after 45 mins by fluorescence assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 404.51, ALogP 3.66, HBA 4, HBD 0, PSA 56.75, QED 0.69
Compound (SMILES): O=C1CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C(=O)N1C1CCC1
InChIKey: FFJBSTIXVJOIBB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP formation after 45 mins by fluorescence assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 418.54, ALogP 4.05, HBA 4, HBD 0, PSA 56.75, QED 0.66
Compound (SMILES): O=C1CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C(=O)N1CC1CC1
InChIKey: XXIXUFWGNLLBPB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP formation after 45 mins by fluorescence assay
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 418.54, ALogP 3.91, HBA 4, HBD 0, PSA 56.75, QED 0.64
Compound (SMILES): O=C1CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C(=O)N1CC(F)F
InChIKey: BURLHLSCGJUDJE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP formation after 45 mins by fluorescence assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 428.48, ALogP 3.76, HBA 4, HBD 0, PSA 56.75, QED 0.63
Compound (SMILES): O=C1CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C(=O)N1CC(F)(F)F
InChIKey: GRMUMARBFBEJJG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP formation after 45 mins by fluorescence assay
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 446.47, ALogP 4.06, HBA 4, HBD 0, PSA 56.75, QED 0.63
Compound (SMILES): CCN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)C1=O
InChIKey: XAFIFBYCSPTLGK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP formation after 45 mins by fluorescence assay
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 410.49, ALogP 3.66, HBA 4, HBD 0, PSA 56.75, QED 0.68
Compound (SMILES): CCCN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)C1=O
InChIKey: HOIYGCHNLHPXEO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP formation after 45 mins by fluorescence assay
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 424.52, ALogP 4.05, HBA 4, HBD 0, PSA 56.75, QED 0.63
Compound (SMILES): CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)C1=O
InChIKey: WCMVJSIVDUZGFJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP formation after 45 mins by fluorescence assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 438.55, ALogP 4.29, HBA 4, HBD 0, PSA 56.75, QED 0.61
Compound (SMILES): O=C1CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)C(=O)N1C1CC1
InChIKey: KWDBUESWBLNTGG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP formation after 45 mins by fluorescence assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 422.5, ALogP 3.8, HBA 4, HBD 0, PSA 56.75, QED 0.66
Compound (SMILES): O=C1CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)C(=O)N1CC1CC1
InChIKey: FYSLKHHAYTZFMU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP formation after 45 mins by fluorescence assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 436.53, ALogP 4.05, HBA 4, HBD 0, PSA 56.75, QED 0.61
Compound (SMILES): O=C1CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)C(=O)N1CC1CCC1
InChIKey: PSZMIFYUHRJARQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP formation after 45 mins by fluorescence assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 450.56, ALogP 4.44, HBA 4, HBD 0, PSA 56.75, QED 0.59
Compound (SMILES): O=C1CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)C(=O)N1CC(F)F
InChIKey: ALCVZCRKYSWLMJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP formation after 45 mins by fluorescence assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 446.47, ALogP 3.9, HBA 4, HBD 0, PSA 56.75, QED 0.61
Compound (SMILES): CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCC(C)C4)n3)cc2)C1=O
InChIKey: XHRZTKHTZZBJIU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP formation after 45 mins by fluorescence assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 434.58, ALogP 4.4, HBA 4, HBD 0, PSA 56.75, QED 0.61
Compound (SMILES): C[C@H](Nc1ncc(C(N)=O)c2[nH]c3cc(-c4cnn(C)c4)ccc3c12)C1CC1
InChIKey: FSHBEPXUOKWEBA-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2-mediated STAT5 phosphorylation in human HEL 92.1.7 irf1-bla cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 374.45, ALogP 3.43, HBA 5, HBD 3, PSA 101.62, QED 0.5
Compound (SMILES): C[C@@H](Nc1ncc(C(N)=O)c2[nH]c3cc(-c4cnn(C)c4)ccc3c12)C1CC1
InChIKey: FSHBEPXUOKWEBA-LLVKDONJSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2-mediated STAT5 phosphorylation in human HEL 92.1.7 irf1-bla cells
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 374.45, ALogP 3.43, HBA 5, HBD 3, PSA 101.62, QED 0.5
Compound (SMILES): CCC(Nc1ncc(C(N)=O)c2[nH]c3cc(-c4cnn(C)c4)ccc3c12)C1CC1
InChIKey: NAQHFYOEQBTMQW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2-mediated STAT5 phosphorylation in human HEL 92.1.7 irf1-bla cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 388.48, ALogP 3.82, HBA 5, HBD 3, PSA 101.62, QED 0.47
Compound (SMILES): CC(C)C(Nc1ncc(C(N)=O)c2[nH]c3cc(-c4cnn(C)c4)ccc3c12)C1CC1
InChIKey: IJGITWYHJMNRMO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2-mediated STAT5 phosphorylation in human HEL 92.1.7 irf1-bla cells
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 402.5, ALogP 4.06, HBA 5, HBD 3, PSA 101.62, QED 0.45
Compound (SMILES): Cn1cc(-c2ccc3c(c2)[nH]c2c(C(N)=O)cnc(NC(C4CC4)C4CC4)c23)cn1
InChIKey: MFBHTCKAEJJJMP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2-mediated STAT5 phosphorylation in human HEL 92.1.7 irf1-bla cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 400.49, ALogP 3.82, HBA 5, HBD 3, PSA 101.62, QED 0.46
Compound (SMILES): Cn1cc(-c2ccc3c(c2)[nH]c2c(C(N)=O)cnc(N[C@H](C4CC4)C(F)(F)F)c23)cn1
InChIKey: KFXMLXYIPRAORY-GOSISDBHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2-mediated STAT5 phosphorylation in human HEL 92.1.7 irf1-bla cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 428.42, ALogP 3.97, HBA 5, HBD 3, PSA 101.62, QED 0.45
Compound (SMILES): Cn1cc(-c2ccc3c(c2)[nH]c2c(C(N)=O)cnc(N[C@@H](C4CC4)C(F)(F)F)c23)cn1
InChIKey: KFXMLXYIPRAORY-SFHVURJKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2-mediated STAT5 phosphorylation in human HEL 92.1.7 irf1-bla cells
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 428.42, ALogP 3.97, HBA 5, HBD 3, PSA 101.62, QED 0.45
Compound (SMILES): CC(C)[C@@H](Nc1ncc(C(N)=O)c2[nH]c3cc(-c4cnn(C)c4)ccc3c12)C(F)(F)F
InChIKey: QAACMLAGVGSRKU-GOSISDBHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 using biotin-EQEDEPEGDYFEWLE- NH2 as substrate
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 430.43, ALogP 4.21, HBA 5, HBD 3, PSA 101.62, QED 0.44
Compound (SMILES): Cn1cc(-c2ccc3c(c2)[nH]c2c(C(N)=O)cnc(N[C@H](C4CCC4)C(F)(F)F)c23)cn1
InChIKey: QRTDJXYSBUIPST-LJQANCHMSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2-mediated STAT5 phosphorylation in human HEL 92.1.7 irf1-bla cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 442.45, ALogP 4.36, HBA 5, HBD 3, PSA 101.62, QED 0.43
Compound (SMILES): NC(=O)c1cnc(NC(C2CC2)C2CC2)c2c1[nH]c1cc(-c3cn[nH]c3)ccc12
InChIKey: VLSYEZFPVCVHNR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2-mediated STAT5 phosphorylation in human HEL 92.1.7 irf1-bla cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 386.46, ALogP 3.81, HBA 4, HBD 4, PSA 112.48, QED 0.4
Compound (SMILES): NC(=O)c1cnc(NC(C2CC2)C2CC2)c2c1[nH]c1cc(-c3cccnn3)ccc12
InChIKey: MJSGAQVMOHSLBX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2-mediated STAT5 phosphorylation in human HEL 92.1.7 irf1-bla cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 398.47, ALogP 3.87, HBA 5, HBD 3, PSA 109.58, QED 0.46
Compound (SMILES): NC(=O)c1cnc(NC(C2CC2)C2CC2)c2c1[nH]c1cc(-c3cnc(N)cn3)ccc12
InChIKey: AJAZCQSMDCWFSC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2-mediated STAT5 phosphorylation in human HEL 92.1.7 irf1-bla cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 413.49, ALogP 3.45, HBA 6, HBD 4, PSA 135.6, QED 0.38
Compound (SMILES): NC(=O)c1cnc(NC(C2CC2)C2CC2)c2c1[nH]c1cc(-c3cnc(N)nc3)ccc12
InChIKey: HBDARCLZIJMRIA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2-mediated STAT5 phosphorylation in human HEL 92.1.7 irf1-bla cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 413.49, ALogP 3.45, HBA 6, HBD 4, PSA 135.6, QED 0.38
Compound (SMILES): NC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c1[nH]c1cc(-c3cn[nH]c3)ccc12
InChIKey: XFHDMYNLGPVHLJ-QGZVFWFLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2-mediated STAT5 phosphorylation in human HEL 92.1.7 irf1-bla cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 414.39, ALogP 3.96, HBA 4, HBD 4, PSA 112.48, QED 0.4
Compound (SMILES): NC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c1[nH]c1cc(-c3ccc(N)nc3)ccc12
InChIKey: GOEHQYOOVNZIEI-LJQANCHMSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2-mediated STAT5 phosphorylation in human HEL 92.1.7 irf1-bla cells
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 440.43, ALogP 4.21, HBA 5, HBD 4, PSA 122.71, QED 0.37
Compound (SMILES): NC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c1[nH]c1cc(-c3cnc(N4CCOCC4)nc3)ccc12
InChIKey: DALGRIWHYIBOST-OAQYLSRUSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2-mediated STAT5 phosphorylation in human HEL 92.1.7 irf1-bla cells
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 511.51, ALogP 3.86, HBA 7, HBD 3, PSA 122.05, QED 0.36
Compound (SMILES): NC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c1[nH]c1cc(-c3ccc(N4CCS(=O)(=O)CC4)nn3)ccc12
InChIKey: UJGMROGDTTZZAX-JOCHJYFZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2-mediated STAT5 phosphorylation in human HEL 92.1.7 irf1-bla cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 559.57, ALogP 3.26, HBA 8, HBD 3, PSA 146.96, QED 0.33
Compound (SMILES): NC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c1[nH]c1cc(-c3cnc(N)nc3)ccc12
InChIKey: SHSWWKAPCSHSHG-QGZVFWFLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 441.42, ALogP 3.61, HBA 6, HBD 4, PSA 135.6, QED 0.37
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: DIOLAGCWKTXDCP-VCEFXLGMSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 615.68, ALogP -1.7, HBA 10, HBD 7, PSA 238.56, QED 0.1
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: AAGJQHMOJORKRA-GICMHUMYSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 543.57, ALogP -2.5, HBA 9, HBD 7, PSA 229.33, QED 0.12
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: CJCQGCDZQWKTQF-QUPSALEMSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 569.61, ALogP -2.01, HBA 9, HBD 6, PSA 220.54, QED 0.14
Compound (SMILES): CO[C@H]1CCN(C(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)[C@@H]1C(=O)N[C@H]1CC(=O)OC1O
InChIKey: QFXLEUGCVOVRCD-XUJVPBNCSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 599.64, ALogP -2.39, HBA 10, HBD 6, PSA 229.77, QED 0.12
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CC[C@H](OC(C)C)[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: SARFORDDPYMXPD-VUACEQFZSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 627.69, ALogP -1.61, HBA 10, HBD 6, PSA 229.77, QED 0.12
Compound (SMILES): CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCCC(C)C4)n3)cc2)C1=O
InChIKey: CJKNWDMOYREEON-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP formation after 45 mins by fluorescence assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 452.57, ALogP 4.54, HBA 4, HBD 0, PSA 56.75, QED 0.58
Compound (SMILES): CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCC(F)C4)n3)cc2)C1=O
InChIKey: PJQIWZIEDVJZJS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP formation after 45 mins by fluorescence assay
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 438.55, ALogP 4.1, HBA 4, HBD 0, PSA 56.75, QED 0.61
Compound (SMILES): CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCCC(F)C4)n3)cc2)C1=O
InChIKey: PZUPBBUPKNQAOC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP formation after 45 mins by fluorescence assay
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 456.54, ALogP 4.24, HBA 4, HBD 0, PSA 56.75, QED 0.59
Compound (SMILES): CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCOCC4)n3)cc2)C1=O
InChIKey: YJYLNDWLTXTODC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP formation after 45 mins by fluorescence assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 440.52, ALogP 3.14, HBA 5, HBD 0, PSA 65.98, QED 0.62
Compound (SMILES): CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCC(F)(F)C4)n3)cc2)C1=O
InChIKey: PBYYLENAEMOPPE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP formation after 45 mins by fluorescence assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 456.54, ALogP 4.4, HBA 4, HBD 0, PSA 56.75, QED 0.58
Compound (SMILES): CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCCC(F)(F)C4)n3)cc2)C1=O
InChIKey: YYXSOZMCBJMHOM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP formation after 45 mins by fluorescence assay
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 474.53, ALogP 4.54, HBA 4, HBD 0, PSA 56.75, QED 0.55
Compound (SMILES): CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCS(=O)(=O)CC4)n3)cc2)C1=O
InChIKey: CHFPCXKQAHKKIJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP formation after 45 mins by fluorescence assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 470.6, ALogP 2.4, HBA 6, HBD 0, PSA 90.89, QED 0.58
Compound (SMILES): CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCS(=O)(=O)CC4)n3)cc2)C1=O
InChIKey: PMIWSDZTIDLVNX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP formation after 45 mins by fluorescence assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 488.59, ALogP 2.54, HBA 6, HBD 0, PSA 90.89, QED 0.56
Compound (SMILES): CCN1C(=O)CN(Cc2ccc(-c3cccc(CC4CCCCC4)n3)cc2)C1=O
InChIKey: DMTJUSCJVKQCDT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP formation after 45 mins by fluorescence assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 391.52, ALogP 4.66, HBA 3, HBD 0, PSA 53.51, QED 0.67
Compound (SMILES): O=C1CN(Cc2ccc(-c3ccc(F)c(CN4CCS(=O)(=O)CC4)n3)cc2)C(=O)N1C1CC1
InChIKey: XUZTUGWOFAKLPB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP formation after 45 mins by fluorescence assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 472.54, ALogP 2.04, HBA 6, HBD 0, PSA 90.89, QED 0.6
Compound (SMILES): COc1ccc2oc(=O)c(-c3cccc(C)c3)cc2c1
InChIKey: QPPLXIMUBLSEBJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect BT1-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine up to 15 mins by amplex red-based fluorometric assay
Measurement: IC50 = 17.05 nM (pChEMBL 7.769999980926514)
Descriptors: MW 266.3, ALogP 3.78, HBA 3, HBD 0, PSA 39.44, QED 0.66
Compound (SMILES): COc1ccc2oc(=O)c(-c3ccc(C)cc3)cc2c1
InChIKey: DGCAQQRTNOKFHK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect BT1-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine up to 15 mins by amplex red-based fluorometric assay
Measurement: IC50 = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 266.3, ALogP 3.78, HBA 3, HBD 0, PSA 39.44, QED 0.66
Compound (SMILES): Cc1ccc(-c2cc3cc(O)ccc3oc2=O)cc1
InChIKey: VDRJEZWOTHENFG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in insect BT1-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine up to 15 mins by amplex red-based fluorometric assay
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): CC(=O)COc1ccc2oc(=O)c(-c3ccc(C)cc3)cc2c1
InChIKey: DUIUWPGAKIPAND-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect BT1-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine up to 15 mins by amplex red-based fluorometric assay
Measurement: IC50 = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 308.33, ALogP 3.74, HBA 4, HBD 0, PSA 56.51, QED 0.69
Compound (SMILES): Cc1ccc(-c2cc3cc(OC4CCCC4)ccc3oc2=O)cc1
InChIKey: KVRCSMCDZXYFSM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect BT1-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine up to 15 mins by amplex red-based fluorometric assay
Measurement: IC50 = 14470 nM (pChEMBL 4.840000152587891)
Descriptors: MW 320.39, ALogP 5.09, HBA 3, HBD 0, PSA 39.44, QED 0.63
Compound (SMILES): Cc1ccc(-c2cc3cc(C)ccc3oc2=O)cc1
InChIKey: CEAPJZVOEQSFCZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect BT1-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine up to 15 mins by amplex red-based fluorometric assay
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 250.3, ALogP 4.08, HBA 2, HBD 0, PSA 30.21, QED 0.61
Compound (SMILES): Cc1cccc(-c2cc3cc(C)ccc3oc2=O)c1
InChIKey: HWTBZWBAPBIUQT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect BT1-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine up to 15 mins by amplex red-based fluorometric assay
Measurement: IC50 = 15.01 nM (pChEMBL 7.820000171661377)
Descriptors: MW 250.3, ALogP 4.08, HBA 2, HBD 0, PSA 30.21, QED 0.61
Compound (SMILES): COc1ccc(-c2cc3cc(C)ccc3oc2=O)cc1OC
InChIKey: YTRDYTYOUZRVHZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in insect BT1-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine up to 15 mins by amplex red-based fluorometric assay
Measurement: IC50 = 25140 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.32, ALogP 3.79, HBA 4, HBD 0, PSA 48.67, QED 0.69
Compound (SMILES): COc1ccc(-c2cc3cc(C)ccc3oc2=O)cc1Br
InChIKey: VDJROBVELNDISM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect BT1-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine up to 15 mins by amplex red-based fluorometric assay
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 345.19, ALogP 4.54, HBA 3, HBD 0, PSA 39.44, QED 0.64
Compound (SMILES): COc1cc(-c2cc3cc(C)ccc3oc2=O)ccc1Br
InChIKey: DKIKMZJXGNQTBN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect BT1-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine up to 15 mins by amplex red-based fluorometric assay
Measurement: IC50 = 3.25 nM (pChEMBL 8.489999771118164)
Descriptors: MW 345.19, ALogP 4.54, HBA 3, HBD 0, PSA 39.44, QED 0.64