lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCc1nc2c([nH]1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O
InChIKey: SUBAMCUSHNFRHM-KGLIPLIRSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Bos taurus
UniProt: P14100
Assay: Optimum inhibitory concentration required to inhibit c-GMP specific phosphodiesterase 1 (PDE1) of bovine aorta
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 343.48, ALogP 3.5, HBA 4, HBD 1, PSA 64.59, QED 0.77
Compound (SMILES): CCc1ccc(NC(=O)Nc2cc(C(C)(C)C)sc2C(=O)NC)cc1
InChIKey: SSYUQVBLVMOERU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibition of mitogen-activated protein kinase p38 alpha 2 derived from Escherichia coli
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 359.5, ALogP 4.61, HBA 3, HBD 3, PSA 70.23, QED 0.75
Compound (SMILES): c1cc(CCc2cccc(-c3nn[nH]n3)c2)cc(OCc2ccc3ccccc3n2)c1
InChIKey: KHCFHVKDUMKOPV-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]-LTD4 (0.2 nM)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 407.48, ALogP 4.78, HBA 5, HBD 1, PSA 76.58, QED 0.42
Compound (SMILES): CCc1ccc(OCc2ccc3ccccc3n2)cc1OCCCc1nnn[nH]1
InChIKey: JZKKFABLTBZDCS-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]LTD4 (0.2 nM)
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 389.46, ALogP 3.9, HBA 6, HBD 1, PSA 85.81, QED 0.44
Compound (SMILES): CCCCOc1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: UBDSCBZDTZHXHG-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]LTD4 (0.2 nM)
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 307.39, ALogP 4.99, HBA 3, HBD 0, PSA 31.35, QED 0.58
Compound (SMILES): NC1(c2cc3ccccc3s2)CCCCCC1
InChIKey: BCBMINBNEZGMJJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]cocaine binding to rat forebrain dopamine receptor
Measurement: IC50 = 1336 nM (pChEMBL 5.869999885559082)
Descriptors: MW 245.39, ALogP 4.41, HBA 2, HBD 1, PSA 26.02, QED 0.74
Compound (SMILES): NC1(c2cc3ccccc3s2)CCCC1
InChIKey: CHUXWBUYFQVPQD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]cocaine binding to rat forebrain dopamine receptor
Measurement: IC50 = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 217.34, ALogP 3.63, HBA 2, HBD 1, PSA 26.02, QED 0.78
Compound (SMILES): CCCC(CCC)c1nc2c([nH]1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O
InChIKey: CSRSQFSFDXYRFV-OLZOCXBDSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Bos taurus
UniProt: P14100
Assay: Optimum inhibitory concentration required to inhibit c-GMP specific phosphodiesterase 1 (PDE1) of bovine aorta
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 329.45, ALogP 3.28, HBA 4, HBD 1, PSA 64.59, QED 0.9
Compound (SMILES): NCC(O)C1CCCCC1
InChIKey: MSIAFRBGOYFCND-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibitory activity against phenylethanolamine N-methyl-transferase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 143.23, ALogP 0.89, HBA 2, HBD 2, PSA 46.25, QED 0.6
Compound (SMILES): COC(=O)c1sc(C(C)C)cc1NC(=O)Nc1ccc(C)cc1
InChIKey: XSEQAKHTJDAGQH-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory concentration against raf kinase.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 332.43, ALogP 4.61, HBA 4, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): NCCc1c[nH]c2cc(O)ccc12
InChIKey: WZTKTNRVJAMKAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Evaluated for the binding affinity to hippocampus striatal membranes at 5-hydroxytryptamine 1A receptor binding site by using [3H]-8-OH- DPAT as a radioligand.
Measurement: Ki = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 176.22, ALogP 1.37, HBA 2, HBD 3, PSA 62.04, QED 0.65
Compound (SMILES): COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(O)cc1
InChIKey: BAXKULRSDFFZQS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibition of mitogen-activated protein kinase p38 alpha 2 derived from Escherichia coli
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 348.42, ALogP 4.18, HBA 5, HBD 3, PSA 87.66, QED 0.57
Compound (SMILES): COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(N)cc1
InChIKey: ZLUMDOZDEUUNTK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibition of mitogen-activated protein kinase p38 alpha 2 derived from Escherichia coli
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 347.44, ALogP 4.06, HBA 5, HBD 3, PSA 93.45, QED 0.58
Compound (SMILES): CCCCc1nn(-c2c(Cl)cccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: UUYKNTFLYAPMIE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 520.42, ALogP 5.58, HBA 7, HBD 1, PSA 94.28, QED 0.29
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(=O)NCP(N)(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(C)C
InChIKey: RGJGTGONJWNCDD-VNXDFUDDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity if the compound was determined against HIV protease
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 954.21, ALogP 6.1, HBA 9, HBD 5, PSA 227.77, QED 0.06
Compound (SMILES): NCC(O)C1CCCCCCC1
InChIKey: NUOYMOJXFODLFN-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibitory activity against phenylethanolamine N-methyl-transferase
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 171.28, ALogP 1.67, HBA 2, HBD 2, PSA 46.25, QED 0.66
Compound (SMILES): C[Si](C)(C)OC(C#N)C1CCCCCCCCCC1
InChIKey: DVHAAGRKLMCZIY-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibitory activity against phenylethanolamine N-methyl-transferase
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 281.52
Compound (SMILES): N#Cc1ccc(-c2nc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1
InChIKey: UTJPXFUHWFHNCZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 340.36, ALogP 4.82, HBA 3, HBD 1, PSA 65.36, QED 0.58
Compound (SMILES): COC(=O)/C=C\c1cc(O)ccc1O
InChIKey: BQCNSTFWSKOWMA-DJWKRKHSSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 194.19, ALogP 1.28, HBA 4, HBD 2, PSA 66.76, QED 0.42
Compound (SMILES): COC(=O)/C=C/c1cc(O)ccc1O
InChIKey: BQCNSTFWSKOWMA-GORDUTHDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 194.19, ALogP 1.28, HBA 4, HBD 2, PSA 66.76, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccccc1
InChIKey: WWYUUQYLTXYLBK-VQHVLOKHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 8.05 nM (pChEMBL 8.09000015258789)
Descriptors: MW 255.27, ALogP 2.75, HBA 3, HBD 3, PSA 69.56, QED 0.58
Compound (SMILES): Nc1nc(N)c2c(CNc3ccc(Cl)c(Cl)c3)coc2n1
InChIKey: IQXPYLVUVFJOHY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration for DHFR in rat liver
Measurement: IC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.17, ALogP 3.31, HBA 6, HBD 3, PSA 102.99, QED 0.68
Compound (SMILES): CCCN(CCC)CCc1ccc(O)c2c1CC(=O)N2
InChIKey: PVIICBUWKXYFAA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Dopamine D1 agonist efficacy was measured with stimulation of dopamine-sensitive rat adenylate cyclase in caudate membranes
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 276.38, ALogP 2.55, HBA 3, HBD 2, PSA 52.57, QED 0.75
Compound (SMILES): CN1CCN(CCC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: PVHKWEUVFFWESH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity towards muscarinic receptor of gastric fundus containing Muscarinic acetylcholine receptor M2
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 365.44, ALogP 1.95, HBA 5, HBD 1, PSA 68.78, QED 0.9
Compound (SMILES): CN1CCC(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: YRNTVQHZGLSVOX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity towards muscarinic receptor of gastric fundus containing Muscarinic acetylcholine receptor M2
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 350.42, ALogP 3.04, HBA 4, HBD 1, PSA 65.54, QED 0.9
Compound (SMILES): CN1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1
InChIKey: RYIVUUNQOYFPOH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity towards muscarinic receptor of gastric fundus containing Muscarinic acetylcholine receptor M2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 350.42, ALogP 2.16, HBA 4, HBD 1, PSA 55.89, QED 0.9
Compound (SMILES): C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccnc4ccccc34)[nH]2)cc1
InChIKey: RXGCJIGYVLKTIO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase enzyme from RBL-1 cells
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 427.5, ALogP 5.84, HBA 3, HBD 1, PSA 64.63, QED 0.37
Compound (SMILES): Cc1cnccc1-c1[nH]c(-c2ccc([S+](C)[O-])cc2)nc1-c1ccc(F)cc1
InChIKey: VAKYZYMJYLMPIA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase enzyme from RBL-1 cells
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 391.47, ALogP 4.99, HBA 3, HBD 1, PSA 64.63, QED 0.5
Compound (SMILES): COC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: OCNYGKNIVPVPPX-HWKANZROSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 Integrase (HIV-1-IN)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 194.19, ALogP 1.28, HBA 4, HBD 2, PSA 66.76, QED 0.42
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: BGIYKDUASORTBB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase enzyme from RBL-1 cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.35, ALogP 4.85, HBA 4, HBD 1, PSA 84.71, QED 0.42
Compound (SMILES): CN(Cc1coc2nc(N)nc(N)c12)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: WXINNGCGSCFUCR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration for DHFR in rat liver
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 442.43, ALogP 1.07, HBA 9, HBD 5, PSA 197.9, QED 0.32
Compound (SMILES): COc1cc(NCc2coc3nc(N)nc(N)c23)cc(OC)c1OC
InChIKey: PQRAIAZIJGMIFB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration for DHFR in rat liver
Measurement: IC50 > 37000 nM (pChEMBL 4.432000160217285)
Descriptors: MW 345.36, ALogP 2.03, HBA 9, HBD 3, PSA 130.68, QED 0.61
Compound (SMILES): CN(Cc1c[nH]c2nc(N)nc(N)c12)c1ccc(Cl)c(Cl)c1
InChIKey: DEJUCXRVXKXTCH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition against Dihydrofolate reductase in rat liver
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 337.21, ALogP 3.07, HBA 5, HBD 3, PSA 96.85, QED 0.68
Compound (SMILES): CN(Cc1c[nH]c2nc(N)nc(N)c12)c1cccc2ccccc12
InChIKey: VGMMWZWEERBTOC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition against Dihydrofolate reductase in Toxoplasma gondii
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 318.38, ALogP 2.91, HBA 5, HBD 3, PSA 96.85, QED 0.54
Compound (SMILES): Nc1nc(N)c2c(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)c[nH]c2n1
InChIKey: NVNGVVOWLVRFNV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver Dihydrofolate reductase
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 427.42, ALogP 0.78, HBA 8, HBD 7, PSA 209.34, QED 0.25
Compound (SMILES): CSc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: ZPXPEKQMLOAPLT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha kinase
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 361.45, ALogP 5.67, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): Nc1nc(N)c2c(CSc3ccc4ccccc4c3)c[nH]c2n1
InChIKey: GVERFKPFPDSBRD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition against Dihydrofolate reductase in Toxoplasma gondii
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 321.41, ALogP 3.57, HBA 5, HBD 3, PSA 93.61, QED 0.5
Compound (SMILES): Nc1nc(N)c2c(CSc3cccc4ccccc34)c[nH]c2n1
InChIKey: RVDHJIXZPBMVLP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition against Dihydrofolate reductase in rat liver
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 321.41, ALogP 3.57, HBA 5, HBD 3, PSA 93.61, QED 0.5
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3ccccc3)nc2-c2ccncc2)cc1
InChIKey: AZBHFSLUTGHEPH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 315.35, ALogP 4.94, HBA 2, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: FMWMUCWMTIOHOR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase enzyme from RBL-1 cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 448.55, ALogP 6.58, HBA 3, HBD 1, PSA 44.81, QED 0.31
Compound (SMILES): Nc1nc(N)c2c(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)coc2n1
InChIKey: ACXZKUHGYNILFP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration for DHFR in rat liver
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 428.41, ALogP 1.05, HBA 9, HBD 6, PSA 206.69, QED 0.28
Compound (SMILES): COC(=O)/C=C/c1ccc2c(c1)OCO2
InChIKey: WPNYKVVEDMUXTO-HWKANZROSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 206.2, ALogP 1.6, HBA 4, HBD 0, PSA 44.76, QED 0.54
Compound (SMILES): COc1ccc(OC)c(NCc2c[nH]c3nc(N)nc(N)c23)c1
InChIKey: WRDZGBNCNLAYJY-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii (tc) Dihydrofolate reductase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 314.35, ALogP 1.75, HBA 7, HBD 4, PSA 124.1, QED 0.57
Compound (SMILES): CSc1sc(-c2ccncc2)c2c1C(=O)CC(C)(C)C2
InChIKey: HLRBYKMPMSUTAX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 303.45, ALogP 4.69, HBA 4, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): CSc1sc(-c2cccnc2)c2c1C(=O)CC(C)(C)C2
InChIKey: IYEJMUDDGFBLEF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 303.45, ALogP 4.69, HBA 4, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): CSc1sc(-c2ccccn2)c2c1C(=O)CC(C)(C)C2
InChIKey: ZZTJJGWSKYVZIG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 303.45, ALogP 4.69, HBA 4, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1
InChIKey: TVURRHSHRRELCG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 in rat striatal membranes using [3H]spiperone
Measurement: Ki = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 305.76, ALogP 2.73, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): NCCc1ccc(O)c2c1CC(=O)N2
InChIKey: ZAHNXSYMXOCYFR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Dopamine receptor D1 agonist efficacy was measured with stimulation of dopamine-sensitive rat adenylate cyclase in caudate membranes. Partial agonist, maximum effect 59% of dopamine maximum effect
Measurement: EC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 192.22, ALogP 0.39, HBA 3, HBD 3, PSA 75.35, QED 0.59
Compound (SMILES): O=C(NO)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: HTMKEWXQHFYDHD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase enzyme from RBL-1 cells
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 374.38, ALogP 4.06, HBA 4, HBD 3, PSA 90.9, QED 0.37
Compound (SMILES): N#CNC(=N)Cc1ccc(-c2nc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1
InChIKey: NSYZFNNALDBTTO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase enzyme from RBL-1 cells
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 396.43, ALogP 4.54, HBA 4, HBD 3, PSA 101.24, QED 0.2
Compound (SMILES): CCCCN(CCCC)CCCNc1nc(Nc2cccc(C(F)(F)F)c2)c2ccccc2n1
InChIKey: GHCWPKGALCSVHZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Compound was tested for its affinity to bind with Neuropeptide Y receptor type 1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 473.59, ALogP 7.1, HBA 5, HBD 2, PSA 53.08, QED 0.26
Compound (SMILES): c1ccc(Nc2nc(Nc3ccccc3)c3ccccc3n2)cc1
InChIKey: VNPWQZPLOBAPPO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonistic activity against neuropeptide Y receptor type 5 subtype stably expressed in LM(tk-)cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 312.38, ALogP 5.12, HBA 4, HBD 2, PSA 49.84, QED 0.55
Compound (SMILES): CC1(C)CC(=O)c2c(SCCO)sc(-c3cc[nH]n3)c2C1
InChIKey: ASUXILMTDDVWPD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 322.46, ALogP 3.38, HBA 5, HBD 2, PSA 65.98, QED 0.85
Compound (SMILES): Nc1nc(N)c2c(CNc3cc(Cl)c(Cl)c(Cl)c3)coc2n1
InChIKey: UECLOOWSSNULBP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration for DHFR in rat liver
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 358.62, ALogP 3.96, HBA 6, HBD 3, PSA 102.99, QED 0.61
Compound (SMILES): COc1ccc(OC)c(N(C)Cc2c[nH]c3nc(N)nc(N)c23)c1
InChIKey: JSLWFRFGAYXGRR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition against Dihydrofolate reductase in rat liver
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 328.38, ALogP 1.78, HBA 7, HBD 3, PSA 115.31, QED 0.65
Compound (SMILES): Nc1nc(N)c2c(CSc3ccc(Cl)c(Cl)c3)c[nH]c2n1
InChIKey: VHDZNWUGIADNIP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition against Dihydrofolate reductase in rat liver
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 340.24, ALogP 3.72, HBA 5, HBD 3, PSA 93.61, QED 0.63
Compound (SMILES): COc1ccc(SCc2c[nH]c3nc(N)nc(N)c23)cc1OC
InChIKey: GMMNRNFBCUQMFF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition against Dihydrofolate reductase in rat liver
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 331.4, ALogP 2.43, HBA 7, HBD 3, PSA 112.07, QED 0.62
Compound (SMILES): C[S+]([O-])c1ccc(-c2nc(-c3ccc4ccccc4c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: IJEKVOJHPYSPSL-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 kinase by autophosphorylation assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 409.51, ALogP 5.7, HBA 3, HBD 1, PSA 64.63, QED 0.39
Compound (SMILES): CCCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: BPJXSLLUNRTWHM-GQCTYLIASA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of QD-labeled amyloid beta (1 to 42) (unknown origin) aggregation after 24 hrs by inverted fluorescence microscopic method
Measurement: EC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 222.24, ALogP 2.06, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): CCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: WDKYDMULARNCIS-GQCTYLIASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase of rat basophilic leukemia (RBL) cell cytosolic enzymes
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 208.21, ALogP 1.67, HBA 4, HBD 2, PSA 66.76, QED 0.45
Compound (SMILES): CCCN(CCC)CCc1cccc2c1CC(=O)N2
InChIKey: UHSKFQJFRQCDBE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards Dopamine receptor D3 by displacement of [3H](+)-7-OH-DPAT.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 260.38, ALogP 2.85, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): COC(=O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: GUZODAKISVJZOY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 373.39, ALogP 4.73, HBA 4, HBD 1, PSA 67.87, QED 0.53
Compound (SMILES): NCCCCNc1nc(N)c2cc(-c3ccccc3)ccc2n1
InChIKey: FZADLAUOXIWBDU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Compound was tested for its affinity to bind with Neuropeptide Y receptor type 1
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 307.4, ALogP 3.03, HBA 5, HBD 3, PSA 89.85, QED 0.61
Compound (SMILES): Nc1nc(NC[C@H]2CC[C@H](CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12
InChIKey: UULIGRNKXHCLQN-WGSAOQKQSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity against constitutively activated human Neuropeptide Y receptor Y5 transiently expressed in COS-1 cells using [125I]PYY
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 475.62, ALogP 4.56, HBA 6, HBD 3, PSA 110, QED 0.36
Compound (SMILES): O=S(=O)(Nc1cccc(OCc2ccc3ccccc3n2)c1)C(F)(F)F
InChIKey: GOHUJGMYCZDYDF-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]LTD4
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 382.36, ALogP 4.08, HBA 4, HBD 1, PSA 68.29, QED 0.72
Compound (SMILES): CC1=CC(=O)c2ccccc2C1=O
InChIKey: MJVAVZPDRWSRRC-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of recombinant Cdc25B (unknown origin) using OMFP as substrate measured every 30 sec for 10 mins by fluorometric assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 172.18, ALogP 2.01, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): Nc1nc(N)c2c(CNc3cccc4ccccc34)c[nH]c2n1
InChIKey: FPSHHFWSBQSORT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii (tc) Dihydrofolate reductase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 304.36, ALogP 2.89, HBA 5, HBD 4, PSA 105.64, QED 0.47
Compound (SMILES): CC1=NN(c2ccc(C(=O)NCCCNC(=O)C(Cc3ccc(OP(=O)(O)O)cc3)NC(=O)Cc3cc(=O)oc4cc(O)ccc34)cc2)C(=O)C1
InChIKey: VICLOKRHVIVFIO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity for p56 Lck tyrosine kinase SH2 domain and Ac-pTyr-Glu-Glu-Ile-amide.
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 719.64, ALogP 2.29, HBA 10, HBD 6, PSA 237.17, QED 0.06
Compound (SMILES): COc1cc2nc(N3CCC(N4C(=O)CC(C5CCCCC5)CC4=O)CC3)nc(N)c2cc1OC
InChIKey: KRNDXGQFFVCORH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Compound was tested for its affinity to bind with Neuropeptide Y receptor type 1
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 481.6, ALogP 3.54, HBA 8, HBD 1, PSA 110.88, QED 0.65
Compound (SMILES): CC(C)CCCC(C)CCCC(C)N1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1
InChIKey: YSACNAXEZHCMEQ-MEPSBQSWSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Affinity for human EMP expressed in ERG2 deficient strain of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine as radioligand
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 365.65, ALogP 6.13, HBA 2, HBD 1, PSA 23.47, QED 0.53
Compound (SMILES): CCCCCCCCCCCC(=O)N1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1
InChIKey: HAAFPJPFMNRFMB-VVSUKSJXSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibitory concentration against purified rat liver Oxidosqualene cyclase (OSC)
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 365.6, ALogP 5.55, HBA 2, HBD 1, PSA 40.54, QED 0.52
Compound (SMILES): CCCCCCCCCCCCN1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1
InChIKey: NIGRKYJRTIZDFW-CWBXHPNXSA-N
Target: Cycloeucalenol cycloisomerase (SINGLE PROTEIN), Zea mays
UniProt: B6TK44
Assay: Inhibition of Zea mays (maize) cycloeucalenol-obtusifolial isomerase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 351.62, ALogP 6.03, HBA 2, HBD 1, PSA 23.47, QED 0.46
Compound (SMILES): CCc1nc(-c2ccc(OC)cc2)[nH]c1-c1ccncc1
InChIKey: MYKGURNPAUBQLJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 279.34, ALogP 3.71, HBA 3, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): CC(C)Sc1sc(-c2cc[nH]n2)c2c1C(=O)CC(C)(C)C2
InChIKey: CNFLHWVYIFARIM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 320.48, ALogP 4.79, HBA 4, HBD 1, PSA 45.75, QED 0.83
Compound (SMILES): CCSc1sc(-c2cc[nH]n2)c2c1C(=O)CC(C)(C)C2
InChIKey: ZQLRNXSQXQGVBK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 306.46, ALogP 4.41, HBA 4, HBD 1, PSA 45.75, QED 0.85
Compound (SMILES): CSc1sc(-c2cc[nH]n2)c2c1C(=O)CC(C)(C)C2
InChIKey: YMIKAQYPFQWUEM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 292.43, ALogP 4.02, HBA 4, HBD 1, PSA 45.75, QED 0.85
Compound (SMILES): N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: FRYULLIZUDQONW-IMJSIDKUSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 151356.12 nM (pChEMBL 3.819999933242798)
Descriptors: MW 248.19, ALogP -2.17, HBA 5, HBD 5, PSA 167.02, QED 0.34
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@@H](NCC(=O)O)C2CCCCC2)cc1
InChIKey: DKWNMCUOEDMMIN-HKUYNNGSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Enzymatic Assay for Thrombin: The thrombin assay utilizes a fluorogenic peptide substrate (Boc-VPR-AMC (R&D Systems) and was run at room temperature in an assay buffer containing 20 mM Hepes, pH 7.4, 140 mM NaCl and 0.1% Tween 20. Assay parameters were adjusted such that the assay was linear with respect to time, enzyme and substrate concentrations. Under these optimized assays conditions, IC50values were equivalent to Ki values, except in a few cases of tight binding inhibitors. Cases of tight binding or possible slow binding inhibitors were handled by the methods described in Copeland R. A. (2013) Evaluation of Enzyme Inhibitors in Drug Discovery. 2nd Ed. John Wiley and Sons, Inc., Chapters 5-7.
Measurement: Ki < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 429.52, ALogP 0.81, HBA 5, HBD 5, PSA 148.61, QED 0.29
Compound (SMILES): CC1(C)CC(=O)c2c(SSc3nccs3)sc(-c3cc[nH]n3)c2C1
InChIKey: AYVAVBFBOCMUHW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 393.58, ALogP 5.55, HBA 7, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): CC1(C)CC(=O)c2c(SCCO)sc(-c3nccs3)c2C1
InChIKey: QILRYFCEXLFIDS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 339.51, ALogP 4.11, HBA 6, HBD 1, PSA 50.19, QED 0.85
Compound (SMILES): CSc1sc(-c2nccs2)c2c1C(=O)CC(C)(C)C2
InChIKey: ZKLWVDUGOUOSQY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 309.48, ALogP 4.75, HBA 5, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): Nc1nc(N)c2c(CNc3ccc(Cl)c(Cl)c3)c[nH]c2n1
InChIKey: MPZHQRSLIZAXJT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver Dihydrofolate reductase
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 323.19, ALogP 3.04, HBA 5, HBD 4, PSA 105.64, QED 0.59
Compound (SMILES): O=S(=O)(NC[C@H]1CC[C@H](CNCc2ccc3ccccc3c2)CC1)c1ccc2ccccc2c1
InChIKey: RAXITVOBPBHKDQ-YHBQERECSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Compound was tested for its affinity to bind with Neuropeptide Y receptor type 5
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 472.65, ALogP 5.87, HBA 3, HBD 2, PSA 58.2, QED 0.34
Compound (SMILES): C[C@@H]1[C@@H](O)CC[C@]2(C)CN(Cc3ccccc3)CC[C@@H]12
InChIKey: WOBWPNVQJOHAFG-LEUOFYLZSA-N
Target: Cycloeucalenol cycloisomerase (SINGLE PROTEIN), Zea mays
UniProt: B6TK44
Assay: Inhibition of Zea mays (maize) cycloeucalenol-obtusifolial isomerase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 273.42, ALogP 3.31, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): O=P(O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O
InChIKey: MMWCIQZXVOZEGG-XJTPDSDZSA-N
Target: Inositol polyphosphate-5-phosphatase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14642
Assay: Tested for inhibition of 5-phosphatase isolated from human erythrocyte membrane (S substrate)
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 420.09, ALogP -3.48, HBA 9, HBD 9, PSA 260.97, QED 0.19
Compound (SMILES): CC1(C)CC(=O)c2c(SCCO)sc(-c3ccccn3)c2C1
InChIKey: MZGKIGRVCYKVPS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 333.48, ALogP 4.05, HBA 5, HBD 1, PSA 50.19, QED 0.86
Compound (SMILES): COc1cc2nc(N3CCC(N4Cc5ccccc5C4=O)CC3)nc(N)c2cc1OC
InChIKey: OSRRPTBTPCDISS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Compound was tested for its affinity to bind with Neuropeptide Y receptor type 1
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 419.49, ALogP 2.85, HBA 7, HBD 1, PSA 93.81, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: GUGOEEXESWIERI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonism of the human histamine H1 receptor
Measurement: IC50 = 563 nM (pChEMBL 6.25)
Descriptors: MW 471.69, ALogP 6.45, HBA 3, HBD 2, PSA 43.7, QED 0.4
Compound (SMILES): Nc1nc(N[C@H]2CC[C@H](CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12
InChIKey: UBXIONVVXZONJI-UAPYVXQJSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonistic activity against neuropeptide Y receptor type 5 subtype stably expressed in LM(tk-)cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 461.59, ALogP 4.31, HBA 6, HBD 3, PSA 110, QED 0.39
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13
InChIKey: JAQUASYNZVUNQP-USXIJHARSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory potency against Opioid receptor mu 1 in the guinea pig ileum assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 257.38, ALogP 3.08, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: WHBIGIKBNXZKFE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of purified recombinant HIV-1 reverse transcriptase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 456.57, ALogP 2.72, HBA 6, HBD 3, PSA 110.43, QED 0.53
Compound (SMILES): Cc1ccc(OC(C)(C)[C@H]2OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c3cccnc3)O2)c([N+](=O)[O-])c1
InChIKey: VGBBXLWOWUXXFE-GWLGBLMRSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonistic potency against Thromboxane A2 receptor expressed as inhibition of U 46619-induced platelet aggregation in human platelet rich plasma.
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 470.52, ALogP 5, HBA 7, HBD 1, PSA 121.02, QED 0.29
Compound (SMILES): O=c1[nH]c(=O)n(COCCO)cc1Cc1ccccc1
InChIKey: SPJAGILXQBHHSZ-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16831
Assay: Binding affinity to human recombinant UP1-R1P binary complex expressed in Escherichia coli Rosetta (DE3) at 150 uM R1P by isothermal titration calorimetric analysis
Measurement: Kd = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 276.29, ALogP 0.09, HBA 5, HBD 2, PSA 84.32, QED 0.73
Compound (SMILES): [N-]=[N+]=NC[C@@H]1CN(n2cccc2)C(=O)O1
InChIKey: RJURJCGAHMMGOY-SSDOTTSWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial Monoamine oxidase B (MAO-B) compared to toloxatone
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 207.19, ALogP 1.26, HBA 4, HBD 0, PSA 83.23, QED 0.42
Compound (SMILES): O=C1O[C@@H](CO)CN1n1cccc1
InChIKey: SITMGBVDSOSSTH-SSDOTTSWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial Monoamine oxidase B (MAO-B) compared to toloxatone
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 182.18, ALogP -0.06, HBA 4, HBD 1, PSA 54.7, QED 0.7
Compound (SMILES): NC[C@@H]1CN(n2cccc2)C(=O)O1
InChIKey: OZSRSVNLPCHFKO-SSDOTTSWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial Monoamine oxidase B (MAO-B) compared to toloxatone
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 181.19, ALogP -0.1, HBA 4, HBD 1, PSA 60.49, QED 0.69
Compound (SMILES): O=c1c2ccccc2c(S(=O)(=O)c2ccccc2)c(O)n1Cc1ccccc1
InChIKey: HCLDEAKINXYGOQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration that caused a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 1 activity as measured by PGE-2 production.
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 391.45, ALogP 3.59, HBA 5, HBD 1, PSA 76.37, QED 0.58
Compound (SMILES): CCn1nccc1-c1ccccc1NCC1=NCCN1
InChIKey: ITCCBDZCYYRNQI-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonism of human alpha-1B adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 269.35, ALogP 1.98, HBA 5, HBD 2, PSA 54.24, QED 0.87
Compound (SMILES): Cn1cccc1-c1ccccc1NCC1=NCCN1
InChIKey: XSSNKDIFQCVNLK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonism of human alpha-1B adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 254.34, ALogP 2.11, HBA 4, HBD 2, PSA 41.35, QED 0.88
Compound (SMILES): c1ccc(-c2cn[nH]c2)c(NCC2=NCCN2)c1
InChIKey: KCZJGPLQOLDCRP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonism of human alpha-1B adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 241.3, ALogP 1.49, HBA 4, HBD 3, PSA 65.1, QED 0.76
Compound (SMILES): N=C(N)N1CCC(CNC(=O)[C@@H]2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N32)CC1
InChIKey: NXKPMCXFQXIAPR-PMACEKPBSA-N
Target: Prothrombin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18292
Assay: In vitro ability to inhibit the amidolytic activity of thrombin
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 454.58, ALogP 0.54, HBA 4, HBD 3, PSA 122.83, QED 0.43
Compound (SMILES): O=C1NC(=O)C(Cc2ccc3c(c2)CC[C@H](Cc2ccccc2)O3)S1
InChIKey: MVDXXGIBARMXSA-PYUWXLGESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: In vitro transcriptional activation of Peroxisome proliferator activated receptor gamma (PPAR) expressed in CV-1 cells
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 353.44, ALogP 3.52, HBA 4, HBD 1, PSA 55.4, QED 0.91
Compound (SMILES): CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
InChIKey: HYAFETHFCAUJAY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Partial agonist activity at human PPARdelta transfected in HEK293T cells incubated for 1 hrs and measured after 45 mins of shaking by chemiluminescence based dual fluorescence reporter gene assay
Measurement: EC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 356.45, ALogP 3.16, HBA 5, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1nc2ccccc2o1
InChIKey: ZYKPNHFCNSVFNF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assay (SPA)
Measurement: Ki = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 397.46, ALogP 3.24, HBA 7, HBD 1, PSA 84.67, QED 0.66
Compound (SMILES): c1ccc(-c2cc[nH]n2)c(NCC2=NCCN2)c1
InChIKey: XQORNBVCMJFJOC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonism of human alpha-1B adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 241.3, ALogP 1.49, HBA 4, HBD 3, PSA 65.1, QED 0.76
Compound (SMILES): CCn1cc(-c2ccccc2NCC2=NCCN2)cn1
InChIKey: UKWYQJMWISEHPK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonism of human alpha-1B adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 269.35, ALogP 1.98, HBA 5, HBD 2, PSA 54.24, QED 0.87
Compound (SMILES): Cn1cc(-c2ccccc2NCC2=NCCN2)cn1
InChIKey: KEHDGXFGMIOLCR-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonism of human alpha-1B adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 255.32, ALogP 1.5, HBA 5, HBD 2, PSA 54.24, QED 0.87
Compound (SMILES): Cc1n[nH]c(-c2ccccc2NCC2=NCCN2)n1
InChIKey: LXHKMUZCGIOORY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonism of human alpha-1B adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 256.31, ALogP 1.19, HBA 5, HBD 3, PSA 77.99, QED 0.77
Compound (SMILES): C[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: QEMSVZNTSXPFJA-HNAYVOBHSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human NR2B expressed in HEK293 cells assessed as glutamate-induced changes in intracellular calcium concentration
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 327.42, ALogP 2.8, HBA 4, HBD 3, PSA 63.93, QED 0.81
Compound (SMILES): CC(C)n1ncnc1-c1ccccc1NCC1=NCCN1
InChIKey: XAYQDNQPTLHHFC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonism of human alpha-1B adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 284.37, ALogP 1.94, HBA 6, HBD 2, PSA 67.13, QED 0.88
Compound (SMILES): CCNC(=O)C1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChIKey: JADDQZYHOWSFJD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 308.3, ALogP -1.84, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): COC(=O)c1ccccc1NCC1=NCCN1
InChIKey: CGAOZWXESGMCAM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Potency against cloned human alpha 1B adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 233.27, ALogP 0.89, HBA 5, HBD 2, PSA 62.72, QED 0.76
Compound (SMILES): c1ccc(-c2nc[nH]n2)c(NCC2=NCCN2)c1
InChIKey: LLBMIYKGBZNMOP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonism of human alpha-1B adrenergic receptor, expressed in rat 1 fibroblast cells
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 242.29, ALogP 0.89, HBA 5, HBD 3, PSA 77.99, QED 0.74
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](C)C(=O)O
InChIKey: DEFJQIDDEAULHB-IMJSIDKUSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: TP_TRANSPORTER: inhibition of Gly-Sar uptake in PEPT2-expressing HeLa cells
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 160.17, ALogP -1.08, HBA 3, HBD 3, PSA 92.42, QED 0.49
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)O
InChIKey: HNDVDQJCIGZPNO-YFKPBYRVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 155.16, ALogP -0.64, HBA 3, HBD 3, PSA 92, QED 0.54
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C=C\C1CCCC(=O)O1
InChIKey: QZMAEYDIHWEEAF-XTDASVJISA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat basophilic leukemia-1 (RBL-1) 5-lipoxygenase
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 302.46, ALogP 5.67, HBA 2, HBD 0, PSA 26.3, QED 0.22