lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(/C=C/c1ccccc1)=C\C(=O)NCCCCCC(=O)NO
InChIKey: FIMYEORZUZGRFU-TVYVBBRWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 316.4, ALogP 2.83, HBA 3, HBD 3, PSA 78.43, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccn1)B(O)O
InChIKey: GYLUSHMKVPNQOH-ROUUACIJSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit (unknown origin) using Suc-LLVY-AMC as flurogenic substrate measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 383.26
Compound (SMILES): C#C[C@@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1
InChIKey: MDNXEWRQQBRWRA-SKDRFNHKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV 1 reverse transcriptase assessed as incorporation of 4-EdTMP by burst assay using RNA/DNA Primer/Template combination
Measurement: Kd = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 488.18, ALogP -0.35, HBA 10, HBD 5, PSA 223.91, QED 0.18
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)[O-])cc3)[nH]c2c1=O.[Na+]
InChIKey: LOGHIOFTXJWNRY-UHFFFAOYSA-M
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human adenosine A2B receptor
Measurement: Ki = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 350.36, ALogP 0.74, HBA 6, HBD 3, PSA 137.91, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccc2cccnc2c1)NCCCCCC(=O)NO
InChIKey: IXKLILPHPNZHNB-CSKARUKUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 327.38, ALogP 2.43, HBA 4, HBD 3, PSA 91.32, QED 0.3
Compound (SMILES): Cc1cn([C@H]2C=C[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: ODSQODTUNULBHF-JGVFFNPUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 464.15, ALogP -0.36, HBA 10, HBD 5, PSA 223.91, QED 0.25
Compound (SMILES): COc1ccc(CC(C)(C)NC[C@@H](O)COc2cccc(Cl)c2Cl)cc1
InChIKey: DWAKJSOEJNKPME-OAHLLOKOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to beta2 adrenoceptor
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 398.33, ALogP 4.35, HBA 4, HBD 2, PSA 50.72, QED 0.66
Compound (SMILES): COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc(Cl)c2Cl)cc1
InChIKey: DWAKJSOEJNKPME-HNNXBMFYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to beta2 adrenoceptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 398.33, ALogP 4.35, HBA 4, HBD 2, PSA 50.72, QED 0.66
Compound (SMILES): COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1
InChIKey: PBDMWGSHTOZGOM-HNNXBMFYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to beta-1 adrenoceptor
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 385.46, ALogP 2.22, HBA 5, HBD 4, PSA 99.37, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)C(C)C
InChIKey: OGBMKVWORPGQRR-UMXFMPSGSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Agonist activity at PTH1R overexpressed in HEK293 cells assessed as intracellular cAMP mobilization
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 4117.79
Compound (SMILES): CC(C)(CCSCC[C@H](N)C(=O)O)CC(=O)O
InChIKey: ULVAIGHMDAIAHL-QMMMGPOBSA-N
Target: Betaine--homocysteine S-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93088
Assay: Binding affinity to human recombinant BHMT expressed in Escherichia coli by isothermal titration calorimetry
Measurement: Kd = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 263.36, ALogP 1.41, HBA 4, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OC(C)(C)C(=O)N4CCN(c5nc6cc(Cl)ccc6s5)CC4)cc3)nc2n(C)c1=O
InChIKey: YSTDMWZJVOJXPJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 594.1, ALogP 3.4, HBA 10, HBD 1, PSA 118.35, QED 0.33
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCO)cc3)cc2n(C)c1=O
InChIKey: DLDXAAWYBLTTEM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human adenosine A2B receptor
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 400.44, ALogP 0.59, HBA 7, HBD 3, PSA 118.35, QED 0.51
Compound (SMILES): O=C(C=C1c2ccccc2-c2ccccc21)NCCCCCC(=O)NO
InChIKey: UYZBNNODRNHVBB-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 350.42, ALogP 3.28, HBA 3, HBD 3, PSA 78.43, QED 0.26
Compound (SMILES): CCOC(=O)c1c(Cc2cccc(Cl)c2)[nH]c2c1cc(O)c1cc(OC)c(OC)cc12
InChIKey: CNIYMXQGMPAJOY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as 5LO product formation by intact cell based assay in presence of exogenous arachidonic acid
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 439.9, ALogP 5.46, HBA 5, HBD 2, PSA 80.78, QED 0.39
Compound (SMILES): CCOC(=O)c1c(Cc2cccc(Cl)c2)[nH]c2c1cc(O)c1ncccc12
InChIKey: ATYAIAPLYDCLHM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli assessed as 5LO product formation by cell free assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 380.83, ALogP 4.84, HBA 4, HBD 2, PSA 75.21, QED 0.5
Compound (SMILES): CCOC(=O)c1c(Nc2cccc(Cl)c2)[nH]c2c1cc(O)c1ccccc12
InChIKey: VFNRZHHIOIJKGR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli assessed as 5LO product formation by cell free assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 380.83, ALogP 5.6, HBA 4, HBD 3, PSA 74.35, QED 0.4
Compound (SMILES): CCOC(=O)c1c(Cc2cccc(Cl)c2)[nH]c2c1cc(O)c1ccccc12
InChIKey: UNDGVXYIMIZWAS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli assessed as 5LO product formation by cell free assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 379.84, ALogP 5.45, HBA 3, HBD 2, PSA 62.32, QED 0.46
Compound (SMILES): CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(C(=O)N3CCN(CCCc4ccccc4)CC3)cc12
InChIKey: MIUCZFWBCFZKEU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against human adenosine A1 receptor
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 525.66, ALogP 3.56, HBA 6, HBD 3, PSA 106.25, QED 0.27
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccccc5)CC4)cc3)[nH]c2c1=O
InChIKey: WCNLWPYBWVTRQC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 494.58, ALogP 1.61, HBA 7, HBD 2, PSA 124.16, QED 0.42
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(Cl)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: GSATYLREJDABHH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 529.02, ALogP 2.26, HBA 7, HBD 2, PSA 124.16, QED 0.4
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5cccc(Cl)c5)CC4)cc3)[nH]c2c1=O
InChIKey: XGGZNUZGXSDCLP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 543.05, ALogP 2.65, HBA 7, HBD 2, PSA 124.16, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1F)NCCCCCC(=O)NO
InChIKey: MMHPCBFDYDBBIL-SOFGYWHQSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 328.77, ALogP 2.67, HBA 3, HBD 3, PSA 78.43, QED 0.3
Compound (SMILES): Cc1c(N)cccc1Cn1ccc(OCCc2cccs2)cc1=O
InChIKey: YCLREGRRHGLOAK-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Jump dilution assay: 10 μM saFabI, 15 μM inhibitor, and 500 μM NADPH were preincubated overnight at room temperature followed by a 1:200 dilution into reaction buffer (50 mM potassium phosphate, pH 7.5, 150 mM NaCl, 1 M potassium glutamate, 8 v/v % glycerol) containing 1.5 mM trans-2-butenoyl-CoA and 350 μM NADPH.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 340.45, ALogP 3.47, HBA 5, HBD 1, PSA 57.25, QED 0.7
Compound (SMILES): C(=C/c1nc2ccccc2[nH]1)\c1ccccc1
InChIKey: QQLPPRIZUPEKMV-ZHACJKMWSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 220.28, ALogP 3.73, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): CCOC(=O)c1c(Cc2ccccc2Cl)[nH]c2c1cc(O)c1ccccc12
InChIKey: UHAYSTCWGQPHKI-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta induced human A549 cell microsomal membrane assessed as blockade of conversion of PGH2 to PGE2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 379.84, ALogP 5.45, HBA 3, HBD 2, PSA 62.32, QED 0.46
Compound (SMILES): CCOC(=O)c1c(Cc2ccc(Cl)cc2)[nH]c2c1cc(O)c1ccccc12
InChIKey: PQKLMAZXCPRECG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as 5LO product formation by intact cell based assay in presence of exogenous arachidonic acid
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 379.84, ALogP 5.45, HBA 3, HBD 2, PSA 62.32, QED 0.46
Compound (SMILES): CCOC(=O)c1c(Cc2cccc(F)c2)[nH]c2c1cc(O)c1ccccc12
InChIKey: FNNNPQJKSPSKKV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli assessed as 5LO product formation by cell free assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 363.39, ALogP 4.93, HBA 3, HBD 2, PSA 62.32, QED 0.51
Compound (SMILES): CCOC(=O)c1c(Cc2ccc(F)cc2)[nH]c2c1cc(O)c1ccccc12
InChIKey: KRNFOZRWSABMSM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli assessed as 5LO product formation by cell free assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 363.39, ALogP 4.93, HBA 3, HBD 2, PSA 62.32, QED 0.51
Compound (SMILES): CCOC(=O)c1c(Cc2cccc(Br)c2)[nH]c2c1cc(O)c1ccccc12
InChIKey: MYKRTAFWBNRYFO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli assessed as 5LO product formation by cell free assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 424.29, ALogP 5.56, HBA 3, HBD 2, PSA 62.32, QED 0.42
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(Cl)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: JQZJACVYMPKVDS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 543.05, ALogP 2.65, HBA 7, HBD 2, PSA 124.16, QED 0.37
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5cccc(Cl)c5)CC4)cc3)[nH]c2c1=O
InChIKey: DRQZZNDGMBNKEV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from rat brain striatum adenosine A2A receptor
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 529.02, ALogP 2.26, HBA 7, HBD 2, PSA 124.16, QED 0.4
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(F)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: AQZAJVBRYMBFPK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 512.57, ALogP 1.75, HBA 7, HBD 2, PSA 124.16, QED 0.41
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(F)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: XTTKWTJWEDQVCT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from rat brain striatum adenosine A2A receptor
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 526.59, ALogP 2.14, HBA 7, HBD 2, PSA 124.16, QED 0.38
Compound (SMILES): O=C(CCCCCCC(=O)NCCc1ccccc1)NO
InChIKey: CYDOMFOKDNLFNL-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 292.38, ALogP 2.19, HBA 3, HBD 3, PSA 78.43, QED 0.35
Compound (SMILES): CCOC(=O)c1c(Cc2ccc(Br)cc2)[nH]c2c1cc(O)c1ccccc12
InChIKey: UUIVFTPUMYBUJS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli assessed as 5LO product formation by cell free assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 424.29, ALogP 5.56, HBA 3, HBD 2, PSA 62.32, QED 0.42
Compound (SMILES): CCOC(=O)c1c(Cc2cccc(OC)c2)[nH]c2c1cc(O)c1ccccc12
InChIKey: SWHYAZMYXGCWNU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli assessed as 5LO product formation by cell free assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 375.42, ALogP 4.8, HBA 4, HBD 2, PSA 71.55, QED 0.49
Compound (SMILES): CCOC(=O)c1c(Cc2ccc(OC)cc2)[nH]c2c1cc(O)c1ccccc12
InChIKey: AHSYATTZSWTSJZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli assessed as 5LO product formation by cell free assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 375.42, ALogP 4.8, HBA 4, HBD 2, PSA 71.55, QED 0.49
Compound (SMILES): CCOC(=O)c1c(Cc2ccc(C(F)(F)F)cc2)[nH]c2c1cc(O)c1ccccc12
InChIKey: PSMJNZFBWSXVSC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli assessed as 5LO product formation by cell free assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 413.39, ALogP 5.81, HBA 3, HBD 2, PSA 62.32, QED 0.42
Compound (SMILES): CCOC(=O)c1c(-c2cccc(Cl)c2)[nH]c2c1cc(O)c1ccccc12
InChIKey: ICMUBHJJQVALPP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli assessed as 5LO product formation by cell free assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 365.82, ALogP 5.52, HBA 3, HBD 2, PSA 62.32, QED 0.47
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5cccc(F)c5)CC4)cc3)[nH]c2c1=O
InChIKey: GLENVIZFDNPZHM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 512.57, ALogP 1.75, HBA 7, HBD 2, PSA 124.16, QED 0.41
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5cccc(F)c5)CC4)cc3)[nH]c2c1=O
InChIKey: BUGBHBGTCARRNY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 526.59, ALogP 2.14, HBA 7, HBD 2, PSA 124.16, QED 0.38
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: PGUVAKMIEAFDEA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 562.57, ALogP 2.63, HBA 7, HBD 2, PSA 124.16, QED 0.37
Compound (SMILES): CCOC(=O)c1c(-c2ccc(Cl)cc2)[nH]c2c1cc(O)c1ccccc12
InChIKey: YEKKMADDWOJWLC-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in microsomal membranes isolated from IL-1beta-stimulated human A549 cells preincubated for 15 mins followed by PGH2 addition measured after 1 mins by RP-HPLC analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 365.82, ALogP 5.52, HBA 3, HBD 2, PSA 62.32, QED 0.47
Compound (SMILES): CCOC(=O)c1c(CCc2cccc(Cl)c2)[nH]c2c1cc(O)c1ccccc12
InChIKey: GXOMXPVWTFWVMH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli assessed as 5LO product formation by cell free assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 393.87, ALogP 5.64, HBA 3, HBD 2, PSA 62.32, QED 0.43
Compound (SMILES): CCOC(=O)c1c(CCc2ccc(Cl)cc2)[nH]c2c1cc(O)c1ccccc12
InChIKey: JRYJHYXLLRWUFK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli assessed as 5LO product formation by cell free assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 393.87, ALogP 5.64, HBA 3, HBD 2, PSA 62.32, QED 0.43
Compound (SMILES): CCOC(=O)c1c(CCCc2ccccc2)[nH]c2c1cc(O)c1ccccc12
InChIKey: NOZBIELOVXNVEA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli assessed as 5LO product formation by cell free assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 373.45, ALogP 5.38, HBA 3, HBD 2, PSA 62.32, QED 0.45
Compound (SMILES): CCOC(=O)c1c(Cc2ccc(Cl)cc2)n(Cc2ccccc2)c2c1cc(O)c1ccccc12
InChIKey: NFLNLUVIAALVQM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli assessed as 5LO product formation by cell free assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 469.97, ALogP 6.97, HBA 4, HBD 1, PSA 51.46, QED 0.27
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: RHBLXAUMNGSRMA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 5630 nM (pChEMBL 5.25)
Descriptors: MW 576.6, ALogP 3.02, HBA 7, HBD 2, PSA 124.16, QED 0.35
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5cccc(C(F)(F)F)c5)CC4)cc3)[nH]c2c1=O
InChIKey: UUDWOTHIXFRLKP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 562.57, ALogP 2.63, HBA 7, HBD 2, PSA 124.16, QED 0.37
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5cccc(C(F)(F)F)c5)CC4)cc3)[nH]c2c1=O
InChIKey: DXXSLNCEWQRJBH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 576.6, ALogP 3.02, HBA 7, HBD 2, PSA 124.16, QED 0.35
Compound (SMILES): CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1.[Br-]
InChIKey: OJIYIVCMRYCWSE-UHFFFAOYSA-M
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Inducers of Hypoxia Response. (Class of assay: confirmatory) [Related pubchem assays: 914 (Primary screen.), 915 (Primary screen.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.57, ALogP 6.06, HBA 1, HBD 0, PSA 9.23, QED 0.28
Compound (SMILES): CCCCCCCc1ccc(CCC(N)(CO)CO)cc1
InChIKey: ZCQGLIFMOHCDGN-UHFFFAOYSA-N
Target: Troponin C, slow skeletal and cardiac muscles (SINGLE PROTEIN), Homo sapiens
UniProt: P63316
Assay: Binding affinity to human BADAN labeled cardiac troponin C expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant in presence of Ca2+ by fluorescence based spectra analysis
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 293.45, ALogP 2.81, HBA 3, HBD 3, PSA 66.48, QED 0.55
Compound (SMILES): O=C(OCc1ccccc1)c1c(Cc2cccc(Cl)c2)[nH]c2c1cc(O)c1ccccc12
InChIKey: OBLLWGCKOXTNJY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli assessed as 5LO product formation by cell free assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 441.91, ALogP 6.63, HBA 3, HBD 2, PSA 62.32, QED 0.3
Compound (SMILES): O=C(OCc1ccccc1)c1c(Cc2ccc(Cl)cc2)[nH]c2c1cc(O)c1ccccc12
InChIKey: MGYJZFAHYAJOGR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli assessed as 5LO product formation by cell free assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 441.91, ALogP 6.63, HBA 3, HBD 2, PSA 62.32, QED 0.3
Compound (SMILES): CCOC(=O)c1c(Cc2cccc(Cl)c2)[nH]c2cc(-c3ccccc3)c(O)cc12
InChIKey: QGNJOPRXYQWPCK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli assessed as 5LO product formation by cell free assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 405.88, ALogP 5.96, HBA 3, HBD 2, PSA 62.32, QED 0.4
Compound (SMILES): CCOC(=O)c1c(Cc2cccc(Cl)c2)[nH]c2cc(-c3ccc(-c4ccccc4)cc3)c(O)cc12
InChIKey: PWQHMKJWBGSHBA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli assessed as 5LO product formation by cell free assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 481.98, ALogP 7.63, HBA 3, HBD 2, PSA 62.32, QED 0.24
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(C)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: BGRKVIAGBNUFJB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from rat brain striatum adenosine A2A receptor
Measurement: Ki = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 508.6, ALogP 1.91, HBA 7, HBD 2, PSA 124.16, QED 0.41
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(C)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: PZBIUBHFZVPFEU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from rat brain striatum adenosine A2A receptor
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 522.63, ALogP 2.3, HBA 7, HBD 2, PSA 124.16, QED 0.38
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(OC)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: OIWHCIKNHXITSN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 524.6, ALogP 1.61, HBA 8, HBD 2, PSA 133.39, QED 0.38
Compound (SMILES): CCOC(=O)c1c(Cc2cccc(Cl)c2)[nH]c2c1cc(OC(=O)c1ccccc1)c1ccccc12
InChIKey: XYRNHCLMMHULHS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli assessed as 5LO product formation by cell free assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 483.95, ALogP 6.96, HBA 4, HBD 1, PSA 68.39, QED 0.21
Compound (SMILES): CCOC(=O)c1c(Cc2cccc(Cl)c2)n(C)c2c1cc(OC)c1ccccc12
InChIKey: LVKZHMGHJZOUMG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli assessed as 5LO product formation by cell free assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.9, ALogP 5.76, HBA 4, HBD 0, PSA 40.46, QED 0.39
Compound (SMILES): CCOC(=O)c1c(Cc2cccc(Cl)c2)[nH]c2c1cc(-c1ccccc1)c1ccccc12
InChIKey: TWCZNAPRNDKAHH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli assessed as 5LO product formation by cell free assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.94, ALogP 7.41, HBA 2, HBD 1, PSA 42.09, QED 0.29
Compound (SMILES): COC(=O)c1c(Nc2cccc(Cl)c2)[nH]c2ccc(O)cc12
InChIKey: VLBLJIHXKRONJI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli assessed as 5LO product formation by cell free assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 316.74, ALogP 4.06, HBA 4, HBD 3, PSA 74.35, QED 0.64
Compound (SMILES): COC(=O)c1c(Nc2cccc(Cl)c2)[nH]c2ccccc12
InChIKey: RTMVBSWYMAFRPZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli assessed as 5LO product formation by cell free assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 300.75, ALogP 4.35, HBA 3, HBD 2, PSA 54.12, QED 0.71
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(OC)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: JRKZOGRRHIRUCN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 538.63, ALogP 2.01, HBA 8, HBD 2, PSA 133.39, QED 0.35
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)cc3)[nH]c2c1=O
InChIKey: ODKIIRGGBWEQPE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 538.59, ALogP 1.34, HBA 9, HBD 2, PSA 142.62, QED 0.37
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)cc3)[nH]c2c1=O
InChIKey: LKQSGKOYMDGWTQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 552.61, ALogP 1.73, HBA 9, HBD 2, PSA 142.62, QED 0.35
Compound (SMILES): CC(=O)Oc1ccc2ccc(=O)oc2c1
InChIKey: MGZOXZPZHVOXQB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 204.18, ALogP 1.72, HBA 4, HBD 0, PSA 56.51, QED 0.4
Compound (SMILES): CC(=O)c1c(O)ccc2ccc(=O)oc12
InChIKey: XWYMACPLPPQCHC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain by stopped-flow CO2 hydration method
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 204.18, ALogP 1.7, HBA 4, HBD 1, PSA 67.51, QED 0.57
Compound (SMILES): Nc1ncnc2c1ncn2CC(=O)c1c[nH]c2ccccc12
InChIKey: FJJRVJOTLKWVLC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 292.3, ALogP 1.77, HBA 6, HBD 2, PSA 102.48, QED 0.56
Compound (SMILES): Nc1ncnc2ncn(CC(=O)c3c[nH]c4ccccc34)c12
InChIKey: XGLISBDQVHVZBR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 292.3, ALogP 1.77, HBA 6, HBD 2, PSA 102.48, QED 0.56
Compound (SMILES): COC(=O)c1c(Nc2ccccc2Cl)[nH]c2ccccc12
InChIKey: LOTKQYFHMDQQBS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli assessed as 5LO product formation by cell free assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 300.75, ALogP 4.35, HBA 3, HBD 2, PSA 54.12, QED 0.71
Compound (SMILES): COC(=O)c1c(Nc2ccc(Cl)cc2)[nH]c2ccccc12
InChIKey: UOKONIXFLRFLAF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli assessed as 5LO product formation by cell free assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 300.75, ALogP 4.35, HBA 3, HBD 2, PSA 54.12, QED 0.71
Compound (SMILES): COC(=O)c1c(Nc2cccc(F)c2)[nH]c2ccccc12
InChIKey: WFIQERMMRUFIDB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli assessed as 5LO product formation by cell free assay
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 284.29, ALogP 3.84, HBA 3, HBD 2, PSA 54.12, QED 0.72
Compound (SMILES): COC(=O)c1c(Nc2cccc(Br)c2)[nH]c2ccccc12
InChIKey: AYBCOOIQFMXKKB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli assessed as 5LO product formation by cell free assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 345.2, ALogP 4.46, HBA 3, HBD 2, PSA 54.12, QED 0.69
Compound (SMILES): COC(=O)c1c(NCc2ccccc2)[nH]c2ccccc12
InChIKey: TWNCELFDSJZJAX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli assessed as 5LO product formation by cell free assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 280.33, ALogP 3.57, HBA 3, HBD 2, PSA 54.12, QED 0.72
Compound (SMILES): C=CCNc1[nH]c2ccccc2c1C(=O)OC
InChIKey: VXQASYQCVNMSAS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli assessed as 5LO product formation by cell free assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 230.27, ALogP 2.55, HBA 3, HBD 2, PSA 54.12, QED 0.63
Compound (SMILES): C=CCN(CC=C)c1[nH]c2ccccc2c1C(=O)OC
InChIKey: VOAOXYYRHVDNNJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli assessed as 5LO product formation by cell free assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 270.33, ALogP 3.13, HBA 3, HBD 1, PSA 45.33, QED 0.65
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(Cl)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: DLYJSXYMPVWHJA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 515, ALogP 2.26, HBA 7, HBD 2, PSA 124.16, QED 0.42
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(Cl)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: OVHCTHHFOHMNFV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 529.02, ALogP 2.65, HBA 7, HBD 2, PSA 124.16, QED 0.4
Compound (SMILES): C#CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(Cl)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: WVZOHGLIFIHKRP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from rat brain striatum adenosine A2A receptor
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 524.99, ALogP 1.88, HBA 7, HBD 2, PSA 124.16, QED 0.38
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(OC)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: HJXIYSAOVDGJOJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from rat brain striatum adenosine A2A receptor
Measurement: Ki = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 510.58, ALogP 1.62, HBA 8, HBD 2, PSA 133.39, QED 0.4
Compound (SMILES): Nc1ncnc2c1ncn2CC(=O)c1cccnc1
InChIKey: REGWEYNSZPBUMQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 254.25, ALogP 0.69, HBA 7, HBD 1, PSA 99.58, QED 0.69
Compound (SMILES): COc1ncnc2c1ncn2CC(=O)c1ccccc1
InChIKey: XWDNJJKBPCAOOK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 268.28, ALogP 1.72, HBA 6, HBD 0, PSA 69.9, QED 0.67
Compound (SMILES): COC(=O)c1c(Nc2cccc(Cl)c2)[nH]c2ccc(Cl)cc12
InChIKey: NRNMLYDOXRKTLJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli assessed as 5LO product formation by cell free assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 335.19, ALogP 5, HBA 3, HBD 2, PSA 54.12, QED 0.66
Compound (SMILES): CCOC(=O)c1c(Cc2cccc(Cl)c2)[nH]c2ccc(O)cc12
InChIKey: RGZXXPDUSCBZHM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli assessed as 5LO product formation by cell free assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 329.78, ALogP 4.29, HBA 3, HBD 2, PSA 62.32, QED 0.7
Compound (SMILES): CCOC(=O)c1c(Cc2ccccc2Cl)[nH]c2ccc(O)cc12
InChIKey: GFVMKJRSXGOVRH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli assessed as 5LO product formation by cell free assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 329.78, ALogP 4.29, HBA 3, HBD 2, PSA 62.32, QED 0.7
Compound (SMILES): CCOC(=O)c1c(Cc2ccc(Cl)cc2)[nH]c2ccc(O)cc12
InChIKey: NXWYVIXKYGBRNR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli assessed as 5LO product formation by cell free assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 329.78, ALogP 4.29, HBA 3, HBD 2, PSA 62.32, QED 0.7
Compound (SMILES): CCOC(=O)c1c(-c2cccc(Cl)c2)[nH]c2ccc(O)cc12
InChIKey: MBRYHMIRUIFVTJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli assessed as 5LO product formation by cell free assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 315.76, ALogP 4.37, HBA 3, HBD 2, PSA 62.32, QED 0.71
Compound (SMILES): CCOC(=O)c1c(-c2ccc(Cl)cc2)[nH]c2ccc(O)cc12
InChIKey: XIYLZCZAJHMITD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli assessed as 5LO product formation by cell free assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 315.76, ALogP 4.37, HBA 3, HBD 2, PSA 62.32, QED 0.71
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(OC)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: YOEBEGRTAQZAOC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 524.6, ALogP 2.01, HBA 8, HBD 2, PSA 133.39, QED 0.38
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(CCc5ccccc5)CC4)cc3)[nH]c2c1=O
InChIKey: LXOGAZPEZNPKKA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from rat brain striatum adenosine A2A receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 508.6, ALogP 1.65, HBA 7, HBD 2, PSA 124.16, QED 0.39
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(CCc5ccccc5)CC4)cc3)[nH]c2c1=O
InChIKey: UOSGXUGKZYRNKU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 522.63, ALogP 2.04, HBA 7, HBD 2, PSA 124.16, QED 0.37
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)[nH]c2c1=O
InChIKey: JKBIJOCWXVYBKY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from rat brain striatum adenosine A2A receptor
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 403.46, ALogP 1.27, HBA 6, HBD 2, PSA 120.92, QED 0.68
Compound (SMILES): O=C(Cc1ccc(F)cc1)c1ccc(O)cc1O
InChIKey: CXBCJNQNUZOTQH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 246.24, ALogP 2.66, HBA 3, HBD 2, PSA 57.53, QED 0.82
Compound (SMILES): CCOC(=O)c1c(CCc2cccc(Cl)c2)[nH]c2ccc(O)cc12
InChIKey: ZAVJQZGBRXFURY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli assessed as 5LO product formation by cell free assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 343.81, ALogP 4.49, HBA 3, HBD 2, PSA 62.32, QED 0.67
Compound (SMILES): CCOC(=O)c1c(CCc2ccc(Cl)cc2)[nH]c2ccc(O)cc12
InChIKey: UDGHKGUJLNCLIE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli assessed as 5LO product formation by cell free assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 343.81, ALogP 4.49, HBA 3, HBD 2, PSA 62.32, QED 0.67
Compound (SMILES): CCOC(=O)c1c(CCc2ccccc2)[nH]c2ccc(O)cc12
InChIKey: YYGMJZDCMJQFEX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli assessed as 5LO product formation by cell free assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 309.36, ALogP 3.84, HBA 3, HBD 2, PSA 62.32, QED 0.7
Compound (SMILES): CC(=O)N(O)C(=O)/C=C/c1cccc(Oc2ccccc2)c1
InChIKey: REDOCAPSVCSQLX-ZHACJKMWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli assessed as 5LO product formation by cell free assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 297.31, ALogP 3.26, HBA 4, HBD 1, PSA 66.84, QED 0.53
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)[nH]c2c1=O
InChIKey: IXOAENMOEOORFC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from rat brain striatum adenosine A2A receptor
Measurement: Ki = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 417.49, ALogP 1.66, HBA 6, HBD 2, PSA 120.92, QED 0.65
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)NC4CCN(Cc5ccccc5)CC4)cc3)[nH]c2c1=O
InChIKey: XBLGRIMBLMBXMW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 522.63, ALogP 2.43, HBA 7, HBD 3, PSA 132.95, QED 0.33
Compound (SMILES): Cc1nc2cc(C(=O)O)ccc2[nH]1
InChIKey: GZHWABCBKGMLIE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 176.18, ALogP 1.57, HBA 2, HBD 2, PSA 65.98, QED 0.69
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(Cc3cccc(O[C@@H](C)C(=O)O)c3)c3cc(OC(F)(F)F)ccc23)cc1
InChIKey: FNFJGCIYIRZSBN-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human recombinant PPARgamma expressed in COS1 cells co-expressing GAL4 assessed as transcriptional activity after 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 527.5, ALogP 5.99, HBA 6, HBD 1, PSA 86.99, QED 0.27
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3-c2ccc(Cl)c(Cl)c2)CC1
InChIKey: XWLZBINXCDQAQH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H](R)-alpha-methylhistamine from rat recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 550.48, ALogP 7.06, HBA 4, HBD 0, PSA 37.71, QED 0.34
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCS(=O)(=O)CC2)n3CC(F)(F)F)CC1
InChIKey: LBUFUUDCYSRUFS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H](R)-alpha-methylhistamine from rat recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 501.57, ALogP 3.33, HBA 6, HBD 0, PSA 71.85, QED 0.63
Compound (SMILES): O=C(c1cc2cc(OC3CCN(C4CCC4)CC3)ccc2n1CC(F)(F)F)N1CCOCC1
InChIKey: JIICXUFVDPUSGH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H](R)-alpha-methylhistamine from rat recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 465.52, ALogP 4.07, HBA 5, HBD 0, PSA 46.94, QED 0.67
Compound (SMILES): O=C(c1cc2cc(OC3CCN(C4COC4)CC3)ccc2n1CC(F)(F)F)N1CCOCC1
InChIKey: NALLSZVAKUVBSZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H](R)-alpha-methylhistamine from rat recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 467.49, ALogP 2.92, HBA 6, HBD 0, PSA 56.17, QED 0.68
Compound (SMILES): CN(c1nc2ccc(NC(=O)CCc3ccc(C(F)(F)F)cc3)cc2[nH]1)C1CCCC1
InChIKey: WMKQOFZKQKGZAQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCH1 receptor expressed in CHO-K1 cells assessed as inhibition of MCH-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 430.47, ALogP 5.53, HBA 3, HBD 2, PSA 61.02, QED 0.54