lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)(F)c1cnc(-c2cccnc2)[nH]1
InChIKey: BSIXIBWASJDSKW-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 213.16, ALogP 2.49, HBA 2, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): CCCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O
InChIKey: UTXZRKUAJPWZOZ-UPSWMWPXSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf mucosal adenosine deaminase
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 351.36, ALogP -0.24, HBA 10, HBD 3, PSA 145.61, QED 0.6
Compound (SMILES): c1cnc2ccnn2c1
InChIKey: LDIJKUBTLZTFRG-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of recombinant human nSMase2 using SM as substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 119.13, ALogP 0.73, HBA 3, HBD 0, PSA 30.19, QED 0.51
Compound (SMILES): Brc1cnn2cccnc12
InChIKey: MFJWRPLBWPDHGV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide as substrate incubated for 1.5 hrs
Measurement: IC50 = 330000 nM (pChEMBL 3.4800000190734863)
Descriptors: MW 198.02, ALogP 1.49, HBA 3, HBD 0, PSA 30.19, QED 0.64
Compound (SMILES): Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccn1)=NC2
InChIKey: BGRWSFIQQPVEML-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 354.21, ALogP 3.08, HBA 5, HBD 0, PSA 55.96, QED 0.67
Compound (SMILES): Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccc1)=NC2
InChIKey: KCEIOBKDDQAYCM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 353.22, ALogP 3.69, HBA 4, HBD 0, PSA 43.07, QED 0.67
Compound (SMILES): CCOC(=O)C[C@H](NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)OCC
InChIKey: MJEKRVFLXCYWPZ-IBGZPJMESA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Enterococcus faecium
UniProt: P00380
Assay: Inhibition of Streptococcus faecium dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 480.53, ALogP 2.02, HBA 10, HBD 4, PSA 171.55, QED 0.31
Compound (SMILES): Nc1nc(N)c2cc(CNc3ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: RJMVWPJFVJJJLO-HNNXBMFYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Enterococcus faecium
UniProt: P00380
Assay: Inhibition of Streptococcus faecium dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 424.42, ALogP 1.06, HBA 8, HBD 6, PSA 193.55, QED 0.3
Compound (SMILES): CCOC(=O)C[C@H](NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3c2Cl)cc1)C(=O)OCC
InChIKey: URPAFRKXOBUJCQ-KRWDZBQOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Enterococcus faecium
UniProt: P00380
Assay: Inhibition of Streptococcus faecium dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 514.97, ALogP 2.67, HBA 10, HBD 4, PSA 171.55, QED 0.29
Compound (SMILES): CCOC(=O)C[C@H](NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3c2C)cc1)C(=O)OCC
InChIKey: GBLLLPBOUIEBSM-IBGZPJMESA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Enterococcus faecium
UniProt: P00380
Assay: Inhibition of Streptococcus faecium dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 494.55, ALogP 2.33, HBA 10, HBD 4, PSA 171.55, QED 0.31
Compound (SMILES): CCOC(=O)CC[C@H](NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)OCC
InChIKey: LPCYHYYLOMBMSO-FQEVSTJZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Enterococcus faecium
UniProt: P00380
Assay: Inhibition of Streptococcus faecium dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 494.55, ALogP 2.41, HBA 10, HBD 4, PSA 171.55, QED 0.29
Compound (SMILES): Nc1nc(N)c2cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: IOLLERXPKZGYRA-INIZCTEOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Enterococcus faecium
UniProt: P00380
Assay: Inhibition of Streptococcus faecium dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 438.44, ALogP 1.45, HBA 8, HBD 6, PSA 193.55, QED 0.28
Compound (SMILES): CCOC(=O)CC[C@H](NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3c2Cl)cc1)C(=O)OCC
InChIKey: KGFFIMOYCUIMHZ-SFHVURJKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Enterococcus faecium
UniProt: P00380
Assay: Inhibition of Streptococcus faecium dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 529, ALogP 3.06, HBA 10, HBD 4, PSA 171.55, QED 0.27
Compound (SMILES): Nc1nc(N)c2c(Cl)c(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: PFAJRSFHQCUKQB-AWEZNQCLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Enterococcus faecium
UniProt: P00380
Assay: Inhibition of Streptococcus faecium dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 472.89, ALogP 2.11, HBA 8, HBD 6, PSA 193.55, QED 0.27
Compound (SMILES): Nc1nc(N)c2cc(CN(C=O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: WFKZHYAJLQEESN-KRWDZBQOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Enterococcus faecium
UniProt: P00380
Assay: Inhibition of Streptococcus faecium dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 466.45, ALogP 1, HBA 8, HBD 5, PSA 201.83, QED 0.27
Compound (SMILES): CCOC(=O)CC[C@H](NC(=O)c1ccc(NCc2ccc3nc(N)nc(O)c3c2)cc1)C(=O)OCC
InChIKey: NWZJUTQVCVCWMY-FQEVSTJZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Enterococcus faecium
UniProt: P00380
Assay: Inhibition of Streptococcus faecium dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 495.54, ALogP 2.53, HBA 10, HBD 4, PSA 165.76, QED 0.29
Compound (SMILES): CCOC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2ccc3nc(N)nc(O)c3c2)cc1)C(=O)OCC
InChIKey: ICWKNDJRQZHJHN-NRFANRHFSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Enterococcus faecium
UniProt: P00380
Assay: Inhibition of Streptococcus faecium dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 509.56, ALogP 2.56, HBA 10, HBD 3, PSA 156.97, QED 0.33
Compound (SMILES): CCOC(=O)CC[C@H](NC(=O)c1ccc(CNc2ccc3nc(N)nc(N)c3c2)cc1)C(=O)OCC
InChIKey: NPIQPNPXZZGMBN-FQEVSTJZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Enterococcus faecium
UniProt: P00380
Assay: Inhibition of Streptococcus faecium dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 494.55, ALogP 2.41, HBA 10, HBD 4, PSA 171.55, QED 0.29
Compound (SMILES): CCOC(=O)CC[C@H](NC(=O)c1ccc(CNc2ccc3nc(N)nc(N)c3c2C)cc1)C(=O)OCC
InChIKey: VQTJZJPHQHDBPI-FQEVSTJZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Enterococcus faecium
UniProt: P00380
Assay: Inhibition of Streptococcus faecium dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 508.58, ALogP 2.72, HBA 10, HBD 4, PSA 171.55, QED 0.28
Compound (SMILES): Cc1c(NCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)ccc2nc(N)nc(N)c12
InChIKey: MKOYTAPWWOTATD-INIZCTEOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Enterococcus faecium
UniProt: P00380
Assay: Inhibition of Streptococcus faecium dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 452.47, ALogP 1.76, HBA 8, HBD 6, PSA 193.55, QED 0.28
Compound (SMILES): CCOC(=O)CC[C@H](NC(=O)c1ccc(CNc2ccc3nc(N)nc(O)c3c2)cc1)C(=O)OCC
InChIKey: SMXGSJAMTSZKBA-FQEVSTJZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Enterococcus faecium
UniProt: P00380
Assay: Inhibition of Streptococcus faecium dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 495.54, ALogP 2.53, HBA 10, HBD 4, PSA 165.76, QED 0.29
Compound (SMILES): Nc1nc(O)c2cc(NCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: MXBUWHDMZGKTHK-INIZCTEOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Enterococcus faecium
UniProt: P00380
Assay: Inhibition of Streptococcus faecium dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 439.43, ALogP 1.58, HBA 8, HBD 6, PSA 187.76, QED 0.29
Compound (SMILES): Cc1c(NCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)ccc2nc(N)nc(O)c12
InChIKey: PWDUHBWWDCSSPY-INIZCTEOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Enterococcus faecium
UniProt: P00380
Assay: Inhibition of Streptococcus faecium dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 453.46, ALogP 1.89, HBA 8, HBD 6, PSA 187.76, QED 0.28
Compound (SMILES): CCOC(=O)C(=O)Nc1cccc(NC(=O)C(=O)OCC)c1Cl
InChIKey: SMSKWQREPCWFLT-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ES90
Assay: Agonist activity at mouse GPR35 expressed in HEK293 cells co-expressing Galpha16 assessed as increase in calcium mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 342.74, ALogP 1.34, HBA 6, HBD 2, PSA 110.8, QED 0.63
Compound (SMILES): CCOC(=O)C(=O)Nc1cc(C(F)(F)F)cc(NC(=O)C(=O)OCC)c1Cl
InChIKey: KFGFHWFCZFBTOQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ES90
Assay: Agonist activity at mouse GPR35 expressed in HEK293 cells co-expressing Galpha16 assessed as increase in calcium mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 63.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 410.73, ALogP 2.36, HBA 6, HBD 2, PSA 110.8, QED 0.58
Compound (SMILES): O=C(O)C(=O)Nc1cccc(NC(=O)C(=O)O)c1
InChIKey: VWPKNXPWRGLLAE-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ES90
Assay: Agonist activity at mouse GPR35 expressed in HEK293 cells co-expressing Galpha16 assessed as increase in calcium mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 8060 nM (pChEMBL 5.090000152587891)
Descriptors: MW 252.18, ALogP -0.27, HBA 4, HBD 4, PSA 132.8, QED 0.54
Compound (SMILES): O=C(O)C(=O)Nc1cccc(NC(=O)C(=O)O)c1Cl
InChIKey: TUFLKAATZFUDCY-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ES90
Assay: Agonist activity at mouse GPR35 expressed in HEK293 cells co-expressing Galpha16 assessed as increase in calcium mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 286.63, ALogP 0.39, HBA 4, HBD 4, PSA 132.8, QED 0.58
Compound (SMILES): N#Cc1cc(NC(=O)C(=O)O)cc(NC(=O)C(=O)O)c1
InChIKey: UCKMFSYWGLKPFY-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ES90
Assay: Agonist activity at mouse GPR35 expressed in HEK293 cells co-expressing Galpha16 assessed as increase in calcium mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 277.19, ALogP -0.4, HBA 5, HBD 4, PSA 156.59, QED 0.54
Compound (SMILES): Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1
InChIKey: XDMTXGXUFPOQNK-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ES90
Assay: Agonist activity at mouse GPR35 expressed in HEK293 cells co-expressing Galpha16 assessed as increase in calcium mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 69.1 nM (pChEMBL 7.159999847412109)
Descriptors: MW 300.65, ALogP 0.69, HBA 4, HBD 4, PSA 132.8, QED 0.59
Compound (SMILES): O=C(O)C(=O)Nc1cc(C(F)(F)F)cc(NC(=O)C(=O)O)c1Cl
InChIKey: DIJMHGOKYQVRAM-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ES90
Assay: Agonist activity at mouse GPR35 expressed in HEK293 cells co-expressing Galpha16 assessed as increase in calcium mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 55.8 nM (pChEMBL 7.25)
Descriptors: MW 354.62, ALogP 1.4, HBA 4, HBD 4, PSA 132.8, QED 0.59
Compound (SMILES): CCCCS[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12
InChIKey: MVAXWDUIVJXHHC-ABOBXUOQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 57.02 nM (pChEMBL 7.239999771118164)
Descriptors: MW 374.59, ALogP 5.6, HBA 3, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): C[C@]12CCC(=O)C=C1C[C@@H](SCc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: JRMDCZYZYPIPIQ-BIUJGKDFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition of human placental microsomal aromatase assessed as [C14]estrone/[C14]estradiol formation using 0.075 to 0.515 uM [C14]androstenedione substrate by liquid scintillation counting
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 408.61, ALogP 6, HBA 3, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): C[C@]12CCC(=O)C=C1C[C@@H](SCCc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: FZWHPBPVRBDEFM-UMIMZVJRSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 61.94 nM (pChEMBL 7.210000038146973)
Descriptors: MW 422.63, ALogP 6.04, HBA 3, HBD 0, PSA 34.14, QED 0.59
Compound (SMILES): COc1ccc(CS[C@@H]2CC3=CC(=O)CC[C@]3(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@H]23)cc1
InChIKey: IYYCIRLLVDXMID-UMIMZVJRSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 30.97 nM (pChEMBL 7.510000228881836)
Descriptors: MW 438.63, ALogP 6.01, HBA 4, HBD 0, PSA 43.37, QED 0.58
Compound (SMILES): C[C@]12CCC(=O)C=C1C[C@@H](Sc1ccc(N)cc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OFMCSMLOQKMMIX-RGJWXQDMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 159.96 nM (pChEMBL 6.800000190734863)
Descriptors: MW 409.6, ALogP 5.44, HBA 4, HBD 1, PSA 60.16, QED 0.66
Compound (SMILES): N=C(N)c1ccc(OCCCCCCCCCCOc2ccc(C(=N)N)cc2)cc1
InChIKey: MADWRMXDSAGCDJ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) assessed as reduction in methyl transfer from [3H]-SAM to biotinylated histone H4 peptide H4-20-Biotin at 10 uM pre-incubated for 3 mins before [3H]-SAM addition and measured after 15 mins by scintillation proximity assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 410.56, ALogP 4.83, HBA 4, HBD 4, PSA 118.2, QED 0.19
Compound (SMILES): N=C(N)c1ccc(OCc2cc(COc3ccc(C(=N)N)cc3I)cc(COc3ccc(C(=N)N)cc3I)c2)c(I)c1
InChIKey: HRPSIRFRKQZGFE-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Inhibition of porcine pancreatic kallikrein
Measurement: Ki = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 900.3, ALogP 6.09, HBA 6, HBD 6, PSA 177.3, QED 0.06
Compound (SMILES): N=C(N)c1cccc(OCc2cc(COc3cccc(C(=N)N)c3)cc(COc3cccc(C(=N)N)c3)c2)c1
InChIKey: LLDOKDCPNKKICR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 522.61, ALogP 4.28, HBA 6, HBD 6, PSA 177.3, QED 0.12
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)C(C)(C)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: UGTRJJZQLVHLJP-HYPKMYQESA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at oxytocin receptor (unknown origin) assessed as inhibition of agonist-induced oxytocic response
Measurement: Kd = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 1035.26
Compound (SMILES): COc1ccccc1C(O)CNC(C)C
InChIKey: RLJUZSQHQRIUSG-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonist activity at beta2 adrenoceptor in guinea pig trachea assessed as inhibition of isoproterenol-induced response after 20 mins
Measurement: Kd = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 209.29, ALogP 1.73, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): CC(C)NCC(O)c1ccc(Br)cc1
InChIKey: SLAJIRWOQJXNHK-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonist activity at beta1 adrenoceptor in guinea pig atrium assessed as inhibition of isoproterenol-induced response after 20 mins
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 258.16, ALogP 2.48, HBA 2, HBD 2, PSA 32.26, QED 0.87
Compound (SMILES): COc1cc(Br)ccc1C(O)CNC(C)C.Cl
InChIKey: LGEKVENERQVGLW-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonist activity at beta1 adrenoceptor in guinea pig atrium assessed as inhibition of isoproterenol-induced response after 20 mins
Measurement: Kd = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 288.18, ALogP 2.49, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): CC(C)NCC(O)c1cccc(Br)c1
InChIKey: IGZMHVKSWKYTBR-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonist activity at beta1 adrenoceptor in guinea pig atrium assessed as inhibition of isoproterenol-induced response after 20 mins
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 258.16, ALogP 2.48, HBA 2, HBD 2, PSA 32.26, QED 0.87
Compound (SMILES): COc1ccc(Br)cc1C(O)CNC(C)C.Cl
InChIKey: ACEOROZUSOAKFS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonist activity at beta2 adrenoceptor in guinea pig trachea assessed as inhibition of isoproterenol-induced response after 20 mins
Measurement: Kd = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 288.18, ALogP 2.49, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): Cc1ccc(C(O)CNC(C)C)cc1
InChIKey: PFKFCGHAGOLFNW-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonist activity at beta1 adrenoceptor in guinea pig atrium assessed as inhibition of isoproterenol-induced response after 20 mins
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 193.29, ALogP 2.03, HBA 2, HBD 2, PSA 32.26, QED 0.77
Compound (SMILES): COc1cc(C)ccc1C(O)CNC(C)C.Cl
InChIKey: UIOMCCPHBSHWJU-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonist activity at beta1 adrenoceptor in guinea pig atrium assessed as inhibition of isoproterenol-induced response after 20 mins
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 223.32, ALogP 2.04, HBA 3, HBD 2, PSA 41.49, QED 0.8
Compound (SMILES): Cc1cccc(C(O)CNC(C)C)c1
InChIKey: VHPYXWIPYRLYSB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonist activity at beta1 adrenoceptor in guinea pig atrium assessed as inhibition of isoproterenol-induced response after 20 mins
Measurement: Kd = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 193.29, ALogP 2.03, HBA 2, HBD 2, PSA 32.26, QED 0.77
Compound (SMILES): COc1ccc(C)cc1C(O)CNC(C)C.Cl
InChIKey: BYUGJUSIQJQBOR-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonist activity at beta2 adrenoceptor in guinea pig trachea assessed as inhibition of isoproterenol-induced response after 20 mins
Measurement: Kd = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 223.32, ALogP 2.04, HBA 3, HBD 2, PSA 41.49, QED 0.8
Compound (SMILES): CC(=O)NCc1cc(=O)c(O)co1
InChIKey: YQYQLORQYJZUGW-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 183.16, ALogP -0.02, HBA 4, HBD 2, PSA 79.54, QED 0.67
Compound (SMILES): CN(C)Cc1cc(=O)c(O)co1
InChIKey: AKPZVDDAEVBYSZ-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 169.18, ALogP 0.41, HBA 4, HBD 1, PSA 53.68, QED 0.7
Compound (SMILES): Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccn1)=NC2
InChIKey: BGRWSFIQQPVEML-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 354.21, ALogP 3.08, HBA 5, HBD 0, PSA 55.96, QED 0.67
Compound (SMILES): Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccc1)=NC2
InChIKey: KCEIOBKDDQAYCM-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 353.22, ALogP 3.69, HBA 4, HBD 0, PSA 43.07, QED 0.67
Compound (SMILES): N=C(N)c1ccc(OCCCCCCCCCCOc2ccc(C(=N)N)cc2)cc1
InChIKey: MADWRMXDSAGCDJ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) assessed as reduction in methyl transfer from [3H]-SAM to biotinylated histone H4 peptide H4-20-Biotin pre-incubated for 3 mins before [3H]-SAM addition and measured after 45 mins by scintillation proximity assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 410.56, ALogP 4.83, HBA 4, HBD 4, PSA 118.2, QED 0.19
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)C(C)(C)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: UGTRJJZQLVHLJP-HYPKMYQESA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity at oxytocin receptor in rat uterus by average effective molar concentration based analysis
Measurement: Kd = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 1035.26
Compound (SMILES): Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccn1)=NC2
InChIKey: BGRWSFIQQPVEML-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha3beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 354.21, ALogP 3.08, HBA 5, HBD 0, PSA 55.96, QED 0.67
Compound (SMILES): Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccc1)=NC2
InChIKey: KCEIOBKDDQAYCM-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 353.22, ALogP 3.69, HBA 4, HBD 0, PSA 43.07, QED 0.67
Compound (SMILES): Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccn1)=NC2
InChIKey: BGRWSFIQQPVEML-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 354.21, ALogP 3.08, HBA 5, HBD 0, PSA 55.96, QED 0.67
Compound (SMILES): Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccn1)=NC2
InChIKey: BGRWSFIQQPVEML-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 354.21, ALogP 3.08, HBA 5, HBD 0, PSA 55.96, QED 0.67
Compound (SMILES): Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccc1)=NC2
InChIKey: KCEIOBKDDQAYCM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 353.22, ALogP 3.69, HBA 4, HBD 0, PSA 43.07, QED 0.67
Compound (SMILES): Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccn1)=NC2
InChIKey: BGRWSFIQQPVEML-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 354.21, ALogP 3.08, HBA 5, HBD 0, PSA 55.96, QED 0.67
Compound (SMILES): Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccc1)=NC2
InChIKey: KCEIOBKDDQAYCM-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 353.22, ALogP 3.69, HBA 4, HBD 0, PSA 43.07, QED 0.67
Compound (SMILES): Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccn1)=NC2
InChIKey: BGRWSFIQQPVEML-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha3beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 354.21, ALogP 3.08, HBA 5, HBD 0, PSA 55.96, QED 0.67
Compound (SMILES): Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccc1)=NC2
InChIKey: KCEIOBKDDQAYCM-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 353.22, ALogP 3.69, HBA 4, HBD 0, PSA 43.07, QED 0.67
Compound (SMILES): Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccn1)=NC2
InChIKey: BGRWSFIQQPVEML-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 354.21, ALogP 3.08, HBA 5, HBD 0, PSA 55.96, QED 0.67
Compound (SMILES): Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccn1)=NC2
InChIKey: BGRWSFIQQPVEML-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 354.21, ALogP 3.08, HBA 5, HBD 0, PSA 55.96, QED 0.67
Compound (SMILES): Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccc1)=NC2
InChIKey: KCEIOBKDDQAYCM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 353.22, ALogP 3.69, HBA 4, HBD 0, PSA 43.07, QED 0.67
Compound (SMILES): Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccn1)=NC2
InChIKey: BGRWSFIQQPVEML-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 354.21, ALogP 3.08, HBA 5, HBD 0, PSA 55.96, QED 0.67
Compound (SMILES): Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccc1)=NC2
InChIKey: KCEIOBKDDQAYCM-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 353.22, ALogP 3.69, HBA 4, HBD 0, PSA 43.07, QED 0.67
Compound (SMILES): Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccn1)=NC2
InChIKey: BGRWSFIQQPVEML-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha3beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 354.21, ALogP 3.08, HBA 5, HBD 0, PSA 55.96, QED 0.67
Compound (SMILES): Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccc1)=NC2
InChIKey: KCEIOBKDDQAYCM-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 353.22, ALogP 3.69, HBA 4, HBD 0, PSA 43.07, QED 0.67
Compound (SMILES): Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccn1)=NC2
InChIKey: BGRWSFIQQPVEML-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 354.21, ALogP 3.08, HBA 5, HBD 0, PSA 55.96, QED 0.67
Compound (SMILES): COc1cccc2c1OCCCN(c1nc(N)nc3c1CCNC3)C2
InChIKey: PRWWDUMKQZSETA-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 28233.61 nM (pChEMBL 4.550000190734863)
Descriptors: MW 341.42, ALogP 1.5, HBA 7, HBD 2, PSA 85.53, QED 0.86
Compound (SMILES): CC(C)NC(=O)[C@@H]1C[C@H](N)CN1C(=O)C1(c2ccc(Cl)cc2)CCC1
InChIKey: CNQMKHRCVSXUAH-HOTGVXAUSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 363.89, ALogP 2.21, HBA 3, HBD 2, PSA 75.43, QED 0.86
Compound (SMILES): c1ccc(CNc2ncc(CN3CC[C@H]4CC[C@@H](C3)N4)cn2)cc1
InChIKey: OCDWRYFMHKWDNM-MSOLQXFVSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.44, ALogP 2.42, HBA 5, HBD 2, PSA 53.08, QED 0.88
Compound (SMILES): Cc1nc2c(C(=O)N[C@H]3C[C@H]4CN(C)CCN4C3)cccc2[nH]1
InChIKey: HERKKVLLJUXVAD-STQMWFEESA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 313.41, ALogP 0.99, HBA 4, HBD 2, PSA 64.26, QED 0.87
Compound (SMILES): CCc1ocnc1C(=O)N1CCN(c2ccc3ccccc3c2)CC1
InChIKey: BPWUCSQUOMBJRJ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 57415.46 nM (pChEMBL 4.239999771118164)
Descriptors: MW 335.41, ALogP 3.35, HBA 4, HBD 0, PSA 49.58, QED 0.74
Compound (SMILES): CC(C)C1CN(C(=O)c2cc(=O)[nH]c(=O)[nH]2)CCCN1CC1CC1
InChIKey: QQGRZZZHXQSJMO-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 334.42, ALogP 0.65, HBA 4, HBD 2, PSA 89.27, QED 0.85
Compound (SMILES): O=C(O)[C@]12CCCN(Cc3ccccn3)[C@@H]1CCN(c1cnccn1)C2
InChIKey: UCAAXQJSHQIEDJ-APWZRJJASA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.43, ALogP 1.82, HBA 6, HBD 1, PSA 82.45, QED 0.9
Compound (SMILES): CCc1[nH]c2c(CNc3nc(C)cc(NC)n3)cc(C)cc2c1C
InChIKey: BEGDNMBWSOZLQX-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.44, ALogP 4.1, HBA 4, HBD 3, PSA 65.63, QED 0.66
Compound (SMILES): CCN(CCN(C)C)c1nc(CCN)nc2sc(C)c(C)c12
InChIKey: NTXGBKSSLPMIBJ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 49253.21 nM (pChEMBL 4.309999942779541)
Descriptors: MW 321.49, ALogP 2.2, HBA 6, HBD 1, PSA 58.28, QED 0.85
Compound (SMILES): N#Cc1cccnc1N1CCCC(CO)(Cc2cccc(Cl)c2)C1
InChIKey: DZYWGLQVADDMPZ-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 26650.26 nM (pChEMBL 4.570000171661377)
Descriptors: MW 341.84, ALogP 3.43, HBA 4, HBD 1, PSA 60.15, QED 0.93
Compound (SMILES): CCOc1cccc(C2CC(=O)NCc3nc(N4CCCC4)sc32)c1
InChIKey: PWCJTHVEIBHOLJ-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 357.48, ALogP 3.29, HBA 5, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): Cc1nnc(CN2CCCC(CCc3ccccc3C(F)(F)F)C2)o1
InChIKey: MPOBTWXBTJTKKN-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 353.39, ALogP 4.24, HBA 4, HBD 0, PSA 42.16, QED 0.81
Compound (SMILES): Cc1csc(CN2CCC(C(=O)O)(n3ccc(-c4ccco4)n3)CC2)n1
InChIKey: XMQGRKCQHGVBMT-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 372.45, ALogP 2.98, HBA 7, HBD 1, PSA 84.39, QED 0.74
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Radioligand binding assay (DRD4)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): COc1ccc(NC2CCCN(Cc3cnc(N(C)C)s3)C2)cc1OC
InChIKey: UELSTDUSEUNGLW-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 376.53, ALogP 3.3, HBA 7, HBD 1, PSA 49.86, QED 0.8
Compound (SMILES): COCCCN(C)C(=O)Cn1cccc(OC)c1=O
InChIKey: OQRBVWVRSQUKGR-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 65987.68 nM (pChEMBL 4.179999828338623)
Descriptors: MW 268.31, ALogP 0.35, HBA 5, HBD 0, PSA 60.77, QED 0.67
Compound (SMILES): O=C(c1cncc(N2CCC3(CCCNC3)C2)n1)N1CCCC1
InChIKey: DTQFAJRPNBDBKY-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.42, ALogP 1.29, HBA 5, HBD 1, PSA 61.36, QED 0.89
Compound (SMILES): CCC(C(=O)NCc1csc(N2CCOCC2)n1)n1cccn1
InChIKey: GJLCVSUZBYRSMV-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 335.43, ALogP 1.44, HBA 7, HBD 1, PSA 72.28, QED 0.86
Compound (SMILES): CC(O)CCn1ccc2[nH]c(=O)c(C#N)cc2c1=O
InChIKey: HYJAANJJENWQOD-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 259.26, ALogP 0.33, HBA 5, HBD 2, PSA 98.88, QED 0.83
Compound (SMILES): CSCCC(O)C(=O)N1CCCN(Cc2cccnc2)CC1
InChIKey: FQJHDQPXHCLXSB-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 323.46, ALogP 1.23, HBA 5, HBD 1, PSA 56.67, QED 0.85
Compound (SMILES): CNc1cc(-c2ccc(COCCN)cc2)c2cc[nH]c2n1
InChIKey: VTLYORKIEOSNPB-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 38842.29 nM (pChEMBL 4.409999847412109)
Descriptors: MW 296.37, ALogP 2.75, HBA 4, HBD 3, PSA 75.96, QED 0.61
Compound (SMILES): CCc1cc(NCCN2CCNC2=O)n2nccc2n1
InChIKey: DMWGAPWKLFEBOQ-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 274.33, ALogP 0.73, HBA 5, HBD 2, PSA 74.56, QED 0.84
Compound (SMILES): O=C(NCc1cnn2cccnc12)c1cccc(CC2CCNCC2)c1
InChIKey: VJIXFHKPSUDGQR-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 17635.14 nM (pChEMBL 4.75)
Descriptors: MW 349.44, ALogP 2.2, HBA 5, HBD 2, PSA 71.32, QED 0.74
Compound (SMILES): Cn1cc(-c2ccnc(NCC3CCN(Cc4ccccc4)C3)n2)cn1
InChIKey: VBKIEDIWFGJWGQ-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.45, ALogP 2.81, HBA 6, HBD 1, PSA 58.87, QED 0.74
Compound (SMILES): NCC1CCN(C2CCN(c3ccc(-c4ccco4)cc3)CC2)C1
InChIKey: QBYGIQHUJDCEQF-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 = 25117.29 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.46, ALogP 3.2, HBA 4, HBD 1, PSA 45.64, QED 0.94
Compound (SMILES): CC(C)(O)CCc1cccc(C(=O)NCc2cnn3cccnc23)c1
InChIKey: XQXWCZTXCXORQE-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.41, ALogP 2.36, HBA 5, HBD 2, PSA 79.52, QED 0.72
Compound (SMILES): O=C1O[C@@H]2CN(c3cnccn3)C[C@@H]2N1CCCc1ccc(F)cc1
InChIKey: CFGUFXOZHJAMEL-JKSUJKDBSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 342.37, ALogP 2.26, HBA 5, HBD 0, PSA 58.56, QED 0.83
Compound (SMILES): COCCN1CCCC2(CCN(c3nccnc3N(C)C)C2)C1=O
InChIKey: IBIHYODFOSSXFD-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.44, ALogP 1.01, HBA 6, HBD 0, PSA 61.8, QED 0.8
Compound (SMILES): CSc1cccc(CN(C)C(=O)Nc2nc(C)n(C)n2)c1
InChIKey: GAAIBKBZUYYGLF-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.41, ALogP 2.51, HBA 5, HBD 1, PSA 63.05, QED 0.88
Compound (SMILES): c1ccc(-c2cc(CN3C[C@@H]4CC[C@H](C3)N(CC3CCC3)C4)on2)cc1
InChIKey: OCVODUUOEAJMLJ-AZUAARDMSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 32500.26 nM (pChEMBL 4.489999771118164)
Descriptors: MW 351.49, ALogP 4.04, HBA 4, HBD 0, PSA 32.51, QED 0.81
Compound (SMILES): CCN1CCC(N[C@@H]2CC[C@@H]2NC(=O)Cc2csc(C)n2)CC1
InChIKey: YIDJQFPBFDJETE-CVEARBPZSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.51, ALogP 1.72, HBA 5, HBD 2, PSA 57.26, QED 0.83
Compound (SMILES): COc1ccc(-c2noc(C3CC(C(C)C)=NO3)n2)cc1
InChIKey: ODUKJURMYSDBHZ-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 287.32, ALogP 3.22, HBA 6, HBD 0, PSA 69.74, QED 0.86
Compound (SMILES): CC(C)N(C)S(=O)(=O)c1ccc2c(c1)CCN(C(=O)c1ccccn1)C2
InChIKey: JSRQPNPLJAERKD-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 37049.97 nM (pChEMBL 4.429999828338623)
Descriptors: MW 373.48, ALogP 2.31, HBA 4, HBD 0, PSA 70.58, QED 0.82
Compound (SMILES): c1cc(-c2cn[nH]c2)ncc1CN1CCCCC1
InChIKey: BGWGNZYNLSYLAK-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 242.33, ALogP 2.46, HBA 3, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): N#Cc1cccc(N2CCC(CO)(CCOc3ccccc3)CC2)n1
InChIKey: DNSLPGZXEXXGGG-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 48243.1 nM (pChEMBL 4.320000171661377)
Descriptors: MW 337.42, ALogP 3, HBA 5, HBD 1, PSA 69.38, QED 0.88
Compound (SMILES): O=C(O)COc1ccc(CN2CCCC(CCc3ccccc3)C2)cc1
InChIKey: LOPOHGGHLQAUBC-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 = 19894.36 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.46, ALogP 3.99, HBA 3, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): O=c1cc(C2CCNCC2)nc(CCc2ccccn2)[nH]1
InChIKey: JZFZGERYFUNWJY-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 284.36, ALogP 1.42, HBA 4, HBD 2, PSA 70.67, QED 0.89
Compound (SMILES): O=C1CC2(CCN(Cc3ccc4cccc(O)c4n3)CC2)CN1
InChIKey: WYDZAXUXQPMVJA-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 46234.86 nM (pChEMBL 4.329999923706055)
Descriptors: MW 311.38, ALogP 2.04, HBA 4, HBD 2, PSA 65.46, QED 0.89
Compound (SMILES): CCn1ncnc1C1CC(=O)NCc2nc(N3CCOCC3)sc21
InChIKey: WIPVCSHJBXBHJS-UHFFFAOYSA-N
Target: Sialic acid-binding Ig-like lectin 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y336
Assay: Hs-Siglec9 ALPHAscreen SOP 20170721
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 348.43, ALogP 0.74, HBA 8, HBD 1, PSA 85.17, QED 0.88