lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCCC[C@H]1[C@H](O)COc1ccccc1
InChIKey: QQNBBEGWAYXFQS-UONOGXRCSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonism of isoprenaline-induced relaxation of guinea pig tracheal chains, contracted with carbachol
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 235.33, ALogP 1.91, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): COCCCNC(=O)NC1CCCCC1
InChIKey: MOONSPLDKBKNNN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Tested for 50 % inhibitory concentration against human soluble epoxide hydrolase (sEH)
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 214.31, ALogP 1.65, HBA 2, HBD 2, PSA 50.36, QED 0.68
Compound (SMILES): CCCCCCC(=O)CCCNC(=O)Nc1cccc(Cl)c1
InChIKey: VABLYLQIAMERCO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Tested for 50 % inhibitory concentration against human soluble epoxide hydrolase (sEH)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 324.85, ALogP 4.78, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): CCCCCCC(O)CCCNC(=O)Nc1cccc(Cl)c1
InChIKey: ZDFKGBJPFGFBQJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Tested for 50 % inhibitory concentration against human soluble epoxide hydrolase (sEH)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 326.87, ALogP 4.57, HBA 2, HBD 3, PSA 61.36, QED 0.55
Compound (SMILES): Oc1nnc(Cc2ccc(Cl)cc2)c2ccccc12
InChIKey: NLXGCQIEVZYDRS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Vasorelaxation of noradrenaline-stimulated Wistar rat vas deferens contraction
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 270.72, ALogP 3.58, HBA 3, HBD 1, PSA 46.01, QED 0.77
Compound (SMILES): O[C@H](COc1cccc2ccccc12)[C@H]1CCCCN1
InChIKey: HDRKGMUPXWTLAN-HZPDHXFCSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonism of isoprenaline-induced relaxation of guinea pig tracheal chains, contracted with carbachol
Measurement: Kd = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 271.36, ALogP 2.72, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): O[C@H](COCc1ccccc1)[C@H]1CCCCN1
InChIKey: DCJOWWMUIMVZHV-ZIAGYGMSSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonism of isoprenaline-induced relaxation of guinea pig tracheal chains, contracted with carbachol
Measurement: Kd = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 235.33, ALogP 1.71, HBA 3, HBD 2, PSA 41.49, QED 0.82
Compound (SMILES): CCCCCCC1CCCc2c1cc(O)c1c2OC(C)(C)[C@@H]2CC=C(C)C[C@@H]12
InChIKey: KGCHJANFUIJJDQ-IPKCRJEZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity towards Cannabinoid receptor 2 in mouse spleen membranes
Measurement: Ki = 455.6 nM (pChEMBL 6.340000152587891)
Descriptors: MW 382.59, ALogP 7.39, HBA 2, HBD 1, PSA 29.46, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]ncc2-c2ccc(F)cc2)cc1
InChIKey: KHTNQBAMMAFKQW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against human Prostaglandin G/H synthase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.36, ALogP 3.29, HBA 3, HBD 1, PSA 62.82, QED 0.81
Compound (SMILES): Oc1nnc(Cc2ccc3c(c2)OCO3)c2ccccc12
InChIKey: QZKXNYJIDCJSOO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Vasorelaxation of noradrenaline-stimulated Wistar rat vas deferens contraction
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 280.28, ALogP 2.65, HBA 5, HBD 1, PSA 64.47, QED 0.78
Compound (SMILES): COC(=O)C1C(c2cccc(-c3ccco3)c2)CC2CCC1N2C
InChIKey: ITEKLFIKJBIAEP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to dopamine transporter in membranes of cells selectively expressing the human genes for DAT
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 325.41, ALogP 3.69, HBA 4, HBD 0, PSA 42.68, QED 0.81
Compound (SMILES): COc1cccc(-n2ncc3c(N/N=C/c4cccc(F)c4)ncnc32)c1
InChIKey: FYLWAIJQFCKHDH-AUEPDCJTSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 18337.4 nM (pChEMBL 4.739999771118164)
Descriptors: MW 362.37, ALogP 3.41, HBA 7, HBD 1, PSA 77.22, QED 0.43
Compound (SMILES): CC(C)(O)c1cc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(F)cc2)s1
InChIKey: SFBGMMQOTOMLPM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human COX-1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 391.49, ALogP 4.1, HBA 4, HBD 2, PSA 80.39, QED 0.7
Compound (SMILES): CCOC(=O)/C=C/c1ccc(OC(=O)CCCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: SPBKFXWCKGQLGM-JXMROGBWSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Tested for 50 % inhibitory concentration against human soluble epoxide hydrolase (sEH)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 454.57, ALogP 4.22, HBA 5, HBD 2, PSA 93.73, QED 0.25
Compound (SMILES): CCOC(=O)CCCCCCOC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: RILULYVJZUCETM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Tested for 50 % inhibitory concentration against human soluble epoxide hydrolase (sEH)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 436.59, ALogP 4.09, HBA 5, HBD 2, PSA 93.73, QED 0.33
Compound (SMILES): O=C1OC(c2ccc(O)c(Cl)c2)(c2ccc(O)c(Cl)c2)c2cccc3cccc1c23
InChIKey: HCQHFJBXXMFZHF-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 437.28, ALogP 6.02, HBA 4, HBD 2, PSA 66.76, QED 0.38
Compound (SMILES): CCn1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c1C(F)(F)F
InChIKey: XKSNSSNGFIQSFK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against human Prostaglandin G/H synthase 2
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 412.41, ALogP 4.8, HBA 4, HBD 0, PSA 51.96, QED 0.58
Compound (SMILES): O=C1OC(c2ccc(O)c(F)c2)(c2ccc(O)c(F)c2)c2cccc3cccc1c23
InChIKey: SPKXRRWGTBJOFK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 404.37, ALogP 4.99, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): CCOC(=O)c1ccc(COC(=O)CCCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: HMIGSKBWYCYZBV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Tested for 50 % inhibitory concentration against human soluble epoxide hydrolase (sEH)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 442.56, ALogP 3.95, HBA 5, HBD 2, PSA 93.73, QED 0.45
Compound (SMILES): CC(C)=CCCC(C)CCOC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: CKGWUXLDAKJOPO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Tested for 50 % inhibitory concentration against human soluble epoxide hydrolase (sEH)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 418.62, ALogP 5.35, HBA 3, HBD 2, PSA 67.43, QED 0.27
Compound (SMILES): COc1nc(OC(C(=O)O)C(OC)(c2ccccc2)c2ccccc2)nc2c1CCC2
InChIKey: HMBISNTYKZVPJD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards Endothelin B receptor by measuring its ability to displace [125I]ET-3 from guinea pig cerebellum
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 420.47, ALogP 3.4, HBA 6, HBD 1, PSA 90.77, QED 0.6
Compound (SMILES): C=CCn1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c1C(F)(F)F
InChIKey: OHEHAWXOSFKVTI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against human Prostaglandin G/H synthase 2
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 424.42, ALogP 4.96, HBA 4, HBD 0, PSA 51.96, QED 0.43
Compound (SMILES): COC(=O)c1cc(-c2ccc(F)cc2)c(-c2ccc(S(N)(=O)=O)cc2)s1
InChIKey: XFJWMXWFYXFREJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human COX-1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 391.45, ALogP 3.66, HBA 5, HBD 1, PSA 86.46, QED 0.69
Compound (SMILES): O=C1O/C(=C\c2ccc(Cl)cc2)c2ccccc21
InChIKey: OHRFHJYUEWVXBD-ZROIWOOFSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat recombinant TRPM8 overexpressed in HEK293 cells assessed as inhibition of icilin-induced intracellular calcium influx preincubated for 5 mins followed by icilin challenge by Fluo-4-AM dye-based spectrofluorimetric analysis
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 256.69, ALogP 4.01, HBA 2, HBD 0, PSA 26.3, QED 0.72
Compound (SMILES): CCOc1cc(OCC)nc(OC(C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1
InChIKey: OBYHMQLIVICHBK-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor by measuring its ability to displace [125I]ET-3 from guinea pig cerebellum
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 438.48, ALogP 3.7, HBA 7, HBD 1, PSA 100, QED 0.48
Compound (SMILES): COc1cc(C)nc(OC(C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1
InChIKey: MIDBNMYTUQUADA-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards Endothelin B receptor by measuring its ability to displace [125I]ET-3 from guinea pig cerebellum
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 394.43, ALogP 3.22, HBA 6, HBD 1, PSA 90.77, QED 0.63
Compound (SMILES): CCCCCCOc1c(OC)cc(CCCCc2scnc2C)cc1OC
InChIKey: ZBNLFBQMWRIEGX-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Activity against adenosine diphosphate (ADP) induced platelet aggregation
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 391.58, ALogP 5.99, HBA 5, HBD 0, PSA 40.58, QED 0.39
Compound (SMILES): c1ccc(CCCN2CCCC(CNCCOC(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: IQRFNUMAKGJEQR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter using [125I]RTI-55
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 442.65, ALogP 5.73, HBA 3, HBD 1, PSA 24.5, QED 0.36
Compound (SMILES): Clc1ccc2c(NCCNc3ccnc4cc(Cl)ccc34)ccnc2c1
InChIKey: SSXYXSMMVMVYEV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 383.28, ALogP 5.61, HBA 4, HBD 2, PSA 49.84, QED 0.44
Compound (SMILES): CCOC(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)C(=O)O
InChIKey: FJENKDXEWRLENI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity for murine PPAR gamma receptor in transcriptional activation assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 384.43, ALogP 3.38, HBA 6, HBD 1, PSA 85.03, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OP(=O)(O)OCc2ccccc2)cc1)C(=O)NC1CSc2ccccc2N(CCCC2CCCCC2)C1=O
InChIKey: GYCWJRXLQZOBIM-JEFWXSHNSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity for Src protein tyrosine kinase SH2 domain using fluorescence polarization assay with 20% DMSO in buffer solution
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 751.88, ALogP 7.8, HBA 8, HBD 3, PSA 143.5, QED 0.14
Compound (SMILES): O=C(Cc1ccncc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: QIVUVRPLLRMTDC-VWLOTQADSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of K-Ras (unknown origin)
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 432.95, ALogP 3.7, HBA 4, HBD 0, PSA 49.33, QED 0.63
Compound (SMILES): COc1cc(OC)c2c(=O)c(-c3ccccc3)coc2c1
InChIKey: CDSSYLTXYXEANW-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): C=CCN1C[C@@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@@H]1C
InChIKey: LBLDMHBSVIVJPM-UZINWLIJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Tested for inhibition of binding of [3H]DADLE to mouse brain membranes depleted of mu binding sites by pretreatment with irreversible ligand BIT for delta opioid receptor
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 435.61, ALogP 4.54, HBA 4, HBD 1, PSA 47.02, QED 0.62
Compound (SMILES): CN(CCOC(c1ccccc1)c1ccccc1)C1CCN(CCCc2ccccc2)CC1
InChIKey: SUFVPROIOBRYEK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter using [125I]RTI-55
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 442.65, ALogP 5.82, HBA 3, HBD 0, PSA 15.71, QED 0.37
Compound (SMILES): CC(C)c1cc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(F)cc2)s1
InChIKey: OZYHFVJLDWNSLD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human COX-1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 375.49, ALogP 4.99, HBA 3, HBD 1, PSA 60.16, QED 0.7
Compound (SMILES): CNC(=O)CC1CCCN(C2CCN(CCC(/C(CN(C)C(=O)c3cc(Cl)cc(Cl)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1=O
InChIKey: UITMLIVWRRGLLR-DGTMVHHHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: In vitro binding to Tachykinin receptor 2
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 713.53, ALogP 6.39, HBA 6, HBD 1, PSA 94.55, QED 0.2
Compound (SMILES): CCCCCCCCCCCCCCCCOc1c(OC)cc(C(=O)OCCCC[N+](C)(C)C)cc1OC.[I-]
InChIKey: KLAIUTBDDUTDKM-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Activity against adenosine diphosphate (ADP) induced platelet aggregation
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 536.82, ALogP 8.21, HBA 5, HBD 0, PSA 53.99, QED 0.08
Compound (SMILES): CCCCCC(CC(=O)NO)C(=O)NC(C(=O)N1CCCC1CO)C(C)C
InChIKey: XJLATMLVMSFZBN-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 385.51, ALogP 1.2, HBA 5, HBD 4, PSA 118.97, QED 0.24
Compound (SMILES): CC(C)C(CC(=O)NO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: BVOSNWUHKBINDI-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity against big ET-1 of Neutral endopeptidase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 361.4, ALogP 1.45, HBA 4, HBD 5, PSA 131.52, QED 0.36
Compound (SMILES): COc1ccc(-c2cnc3cc(OC)c(OC)cc3c2)cn1
InChIKey: NXAGIDNAFCDRSJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 296.33, ALogP 3.32, HBA 5, HBD 0, PSA 53.47, QED 0.74
Compound (SMILES): COc1cc2cc(-c3ccc(N(C)C)cc3)cnc2cc1OC
InChIKey: CQRNDJJPGHSMAP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 308.38, ALogP 3.99, HBA 4, HBD 0, PSA 34.59, QED 0.73
Compound (SMILES): CCCCCCCCCCOc1c(OC)cc(C(=O)OCCCC[N+](C)(C)C)cc1OC.[I-]
InChIKey: YPFMANDRDKCBDE-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Activity against adenosine diphosphate (ADP) induced platelet aggregation
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 452.66, ALogP 5.87, HBA 5, HBD 0, PSA 53.99, QED 0.16
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc4c(cc3nc2-1)OCO4
InChIKey: RPFYDENHBPRCTN-NRFANRHFSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 392.37, ALogP 1.81, HBA 8, HBD 1, PSA 99.88, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sccc2-c2ccc(F)cc2)cc1
InChIKey: AFDMQCLJMGTNLE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human COX-1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 332.42, ALogP 4.62, HBA 3, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): CCCCCCOc1c(OC)cc(C(=O)OCc2ccccc2C[N+](C)(C)C)cc1OC.[I-]
InChIKey: JTKZGJJIAMQERE-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Activity against adenosine diphosphate (ADP) induced platelet aggregation
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 444.59, ALogP 5.23, HBA 5, HBD 0, PSA 53.99, QED 0.24
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc3c(c2)OCO3)c2nc(-c3ccco3)nn12
InChIKey: ULSNKDYWRFKLBP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from rat striatal membranes Adenosine A2A receptor. Parenthesis indicate 95% confidence limits.
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 403.4, ALogP 2.68, HBA 10, HBD 1, PSA 118.52, QED 0.48
Compound (SMILES): COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1
InChIKey: JBPUGFODGPKTDW-SFHVURJKSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 452.47, ALogP 4.01, HBA 7, HBD 3, PSA 123.95, QED 0.49
Compound (SMILES): COc1ccc2cc(-c3ccsc3)cnc2c1
InChIKey: AOLUUEDZXBVWED-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 241.32, ALogP 3.97, HBA 3, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): CN1C(=O)C(C)(N2CCN(Cc3ccc(Cl)cc3)CC2)c2ccccc21
InChIKey: KRYKJSKXDBEMED-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at human Dopamine receptor D4 by [3H]- YM 09151 displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 369.9, ALogP 3.35, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): CCCCn1c(=O)c2nc[nH]c2n(CC)c1=O
InChIKey: YYHGXLQGUIQFST-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity of specific [3H]R-PIA binding to rat Adenosine A1 receptor in HEK293 cells
Measurement: Ki = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 236.27, ALogP 0.71, HBA 5, HBD 1, PSA 72.68, QED 0.85
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCC(CC(N)=O)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: AZJXZOMJEDHZHJ-PRHLXUIMSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: In vitro binding to Tachykinin receptor 2
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 699.51, ALogP 6.13, HBA 6, HBD 1, PSA 108.54, QED 0.21
Compound (SMILES): CNC(=O)CC1CCCN(C2CCN(CC[C@H](/C(CN(C)C(=O)c3cc(Cl)cc(Cl)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1=O
InChIKey: UITMLIVWRRGLLR-MUSODYFDSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: In vitro binding to Tachykinin receptor 2
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 713.53, ALogP 6.39, HBA 6, HBD 1, PSA 94.55, QED 0.2
Compound (SMILES): CNC(=O)CC1CCCN(C2CCN(CC[C@@H](/C(CN(C)C(=O)c3cc(Cl)cc(Cl)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1=O
InChIKey: UITMLIVWRRGLLR-MOEMAVDJSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: In vitro binding to Tachykinin receptor 2
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 713.53, ALogP 6.39, HBA 6, HBD 1, PSA 94.55, QED 0.2
Compound (SMILES): COc1cc2cc(C3CCCC3)cnc2cc1OC
InChIKey: BYQWDMZNUPGMNG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 257.33, ALogP 3.91, HBA 3, HBD 0, PSA 31.35, QED 0.84
Compound (SMILES): COc1cc2cc(CCC3CCCCC3)cnc2cc1OC
InChIKey: HLKSYKUFDFBKPC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 299.41, ALogP 4.76, HBA 3, HBD 0, PSA 31.35, QED 0.8
Compound (SMILES): COc1ccc(CCc2cnc3cc(OC)c(OC)cc3c2)cc1
InChIKey: DAWSFOHWCHNTMA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 323.39, ALogP 4.05, HBA 4, HBD 0, PSA 40.58, QED 0.69
Compound (SMILES): Cc1ccc(CN2CCN(C3C(=O)Nc4ccccc43)CC2)cc1
InChIKey: ZMGATMJPVZPSCU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at human Dopamine receptor D4 by [3H]- YM 09151 displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 321.42, ALogP 2.81, HBA 3, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): CCN1C(=O)C(N2CCN(Cc3ccc(Cl)cc3)CC2)Cc2ccccc21
InChIKey: BZWQAKCTTBOIKJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at human Dopamine receptor D4 by [3H]- YM 09151 displacement.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 383.92, ALogP 3.44, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): CCCCCC1CCc2c(cc3c(c2O)[C@@H]2CC(C)=CC[C@H]2C(C)(C)O3)C1
InChIKey: QZNJFXSEKJPBLV-LTGQRPFBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity towards Cannabinoid receptor 2 in mouse spleen membranes
Measurement: Ki = 161.5 nM (pChEMBL 6.789999961853027)
Descriptors: MW 368.56, ALogP 6.69, HBA 2, HBD 1, PSA 29.46, QED 0.47
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2)c(=O)c2[nH]cnc21
InChIKey: YAYRUHPCXIPTID-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity of specific [3H]R-PIA binding to rat Adenosine A1 receptor in HEK293 cells
Measurement: Ki = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 256.26, ALogP 0.47, HBA 5, HBD 1, PSA 72.68, QED 0.72
Compound (SMILES): C#CCn1c(=O)c2[nH]cnc2n(C)c1=O
InChIKey: HTCXWSNPZFYUKL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain cortical membrane using [3H]N6-R-phenylisopropyladenosine (R-PIA) as radioligand
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 204.19, ALogP -0.94, HBA 5, HBD 1, PSA 72.68, QED 0.61
Compound (SMILES): CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: FEBLZLNTKCEFIT-VSXGLTOVSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 452.49, ALogP 2.37, HBA 6, HBD 2, PSA 93.06, QED 0.67
Compound (SMILES): Nc1nc2c(cnn2CCc2ccc(OCc3ccccc3)cc2)c2nc(-c3ccco3)nn12
InChIKey: WUDQVVRYXALCCP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from rat striatal membranes Adenosine A2A receptor. Parenthesis indicate 95% confidence limits.
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 451.49, ALogP 4.14, HBA 9, HBD 1, PSA 109.29, QED 0.39
Compound (SMILES): COc1cc2cc(-c3ccc(O)cc3)cnc2cc1OC
InChIKey: GVQYSEHILFQSHO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 281.31, ALogP 3.62, HBA 4, HBD 1, PSA 51.58, QED 0.8
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc(OCc3ccccc3)cc2)c2nc(-c3ccco3)nn12
InChIKey: PMGPSJCSRZTJFV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from rat striatal membranes Adenosine A2A receptor. Parenthesis indicate 95% confidence limits.
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 465.52, ALogP 4.53, HBA 9, HBD 1, PSA 109.29, QED 0.35
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc(O)c(O)c2)c2nc(-c3ccco3)nn12
InChIKey: LCNBVQXGZHCINL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from rat striatal membranes Adenosine A2A receptor. Parenthesis indicate 95% confidence limits.
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 391.39, ALogP 2.36, HBA 10, HBD 3, PSA 140.52, QED 0.39
Compound (SMILES): CCN1C(=O)C(CC)(N2CCN(Cc3ccc(Cl)cc3)CC2)c2ccccc21
InChIKey: UTXCMSKCFYPXAI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at human Dopamine receptor D4 by [3H]- YM 09151 displacement.
Measurement: Ki = 7018 nM (pChEMBL 5.150000095367432)
Descriptors: MW 397.95, ALogP 4.13, HBA 3, HBD 0, PSA 26.79, QED 0.76
Compound (SMILES): COc1nc(OC(C(=O)O)C(OC)(c2ccccc2)c2ccccc2)nc2c1CCO2
InChIKey: OQVTWUJKWGKZHT-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor by measuring its ability to displace [125I]ET-3 from guinea pig cerebellum
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 422.44, ALogP 2.84, HBA 7, HBD 1, PSA 100, QED 0.59
Compound (SMILES): CN1CCN(CCCNc2c3c(nc4ccccc24)CCCCC3)CC1
InChIKey: CGXWJDRFKHUDIK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards cloned human H3L receptor
Measurement: Ki = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 352.53, ALogP 3.55, HBA 4, HBD 1, PSA 31.4, QED 0.66
Compound (SMILES): c1ccc2c(NCCCN3CCOCC3)c3c(nc2c1)CCCCC3
InChIKey: IMLBZOLBBFTJNL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards cloned human H3L receptor
Measurement: Ki = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 339.48, ALogP 3.64, HBA 4, HBD 1, PSA 37.39, QED 0.67
Compound (SMILES): Fc1ccc2cc(-c3ccsc3)cnc2c1
InChIKey: OQYVAKAMHRACJL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 229.28, ALogP 4.1, HBA 2, HBD 0, PSA 12.89, QED 0.61
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(N2CCCC(CC(=O)N3CCOCC3)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: JMBOHNIWYYCZCP-ZSJGZSGZSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: In vitro binding to Tachykinin receptor 2
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 769.6, ALogP 6.5, HBA 7, HBD 0, PSA 94.99, QED 0.18
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(N2CCCC(CC(N)=O)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: AZJXZOMJEDHZHJ-DMFHDPHMSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: In vitro binding to Tachykinin receptor 2
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 699.51, ALogP 6.13, HBA 6, HBD 1, PSA 108.54, QED 0.21
Compound (SMILES): Nc1nc2c(cnn2Cc2ccc(OCc3ccccc3)cc2)c2nc(-c3ccco3)nn12
InChIKey: ALPXBFYOHXHXPE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from rat striatal membranes Adenosine A2A receptor. Parenthesis indicate 95% confidence limits.
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 437.46, ALogP 3.94, HBA 9, HBD 1, PSA 109.29, QED 0.42
Compound (SMILES): COC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)O
InChIKey: OUJTZYPIHDYQMC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor by measuring its ability to displace [125I]ET-3 from guinea pig cerebellum
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 378.43, ALogP 3.52, HBA 5, HBD 1, PSA 81.54, QED 0.68
Compound (SMILES): CN(C)CCCNc1c2c(nc3ccccc13)CCCCC2
InChIKey: MSNSHZJXNNLNOS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards cloned human H3L receptor
Measurement: Ki = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 297.45, ALogP 3.87, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): O=C(O)CNC(=O)NC1CCCCC1
InChIKey: NVORCMBCUHQRDL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble Epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 200.24, ALogP 0.7, HBA 2, HBD 3, PSA 78.43, QED 0.63
Compound (SMILES): COC(=O)CCNC(=O)NC1CCCCC1
InChIKey: XKCASRKNACVGFN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Tested for 50 % inhibitory concentration against human soluble epoxide hydrolase (sEH)
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 228.29, ALogP 1.18, HBA 3, HBD 2, PSA 67.43, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccsc2-c2ccc(F)cc2)cc1
InChIKey: DTVXNOVVMAMQNU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human COX-2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 332.42, ALogP 4.62, HBA 3, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): Cc1nc2cccc3c2n1CCNC3=O
InChIKey: FCMKDOLGAHPHGX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 201.23, ALogP 1.09, HBA 3, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): CN(C)CCCCNc1c2c(nc3ccccc13)CCCCC2
InChIKey: BXFOLHXOBVPAPL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards cloned human H3L receptor
Measurement: Ki = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 311.47, ALogP 4.26, HBA 3, HBD 1, PSA 28.16, QED 0.64
Compound (SMILES): CN1CCCC1CCNc1c2c(nc3ccccc13)CCCCC2
InChIKey: GRWARSULWXLZOY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards cloned human H3L receptor
Measurement: Ki = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 323.48, ALogP 4.4, HBA 3, HBD 1, PSA 28.16, QED 0.85
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CCN1CCC(N2CCCC(CC(=O)N3CC(O)C3)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: RBAMYRNPYOAKGB-GTOHGHPOSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: In vitro binding to Tachykinin receptor 2
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 755.57, ALogP 5.84, HBA 7, HBD 1, PSA 105.99, QED 0.22
Compound (SMILES): COc1ccc(-c2cnc3cc(OC)c(OC)cc3c2)c(OC)c1
InChIKey: KYLMCGRBWZLUFA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 325.36, ALogP 3.94, HBA 5, HBD 0, PSA 49.81, QED 0.71
Compound (SMILES): COC(=O)CNC(=O)NC1CCCCC1
InChIKey: WTUYYGHSAYHMNG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Tested for 50 % inhibitory concentration against human soluble epoxide hydrolase (sEH)
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 214.26, ALogP 0.79, HBA 3, HBD 2, PSA 67.43, QED 0.68
Compound (SMILES): COC(=O)c1cc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(F)cc2)s1
InChIKey: HCFVSOWMOSKBIS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human COX-1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 391.45, ALogP 3.66, HBA 5, HBD 1, PSA 86.46, QED 0.69
Compound (SMILES): COc1cc(OC)c2cc(-c3ccsc3)cnc2c1
InChIKey: OOSYGDRIWJDGFV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 271.34, ALogP 3.98, HBA 4, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: QZOXWSKLFOUEKD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Vasorelaxation of noradrenaline-stimulated Wistar rat vas deferens contraction
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 284.75, ALogP 3.18, HBA 3, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): COc1cc(COc2cc(N)c(Cl)cc2C(=O)CCC2CCN(CCNS(C)(=O)=O)CC2)cc(OC)c1
InChIKey: BKVIWGRFRKLFIO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 554.11, ALogP 3.74, HBA 8, HBD 2, PSA 120.19, QED 0.28
Compound (SMILES): COc1ccc(CCCN2CCC(CCC(=O)c3cc(Cl)c(N)c4c3OCCO4)CC2)cc1OC
InChIKey: UVOCSZKGWJOKNN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Compound was evaluated for binding affinity against 5-hydroxytryptamine 2A receptor using radioligand binding assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 503.04, ALogP 5.02, HBA 7, HBD 1, PSA 83.25, QED 0.36
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N1CCc2ccccc21
InChIKey: UHEJJZNLPMHGJA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibitory concentration against dopamine receptor D2
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 369.9, ALogP 3.05, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): CC(C)(O)c1cc(-c2ccc(F)cc2)c(-c2ccc(S(N)(=O)=O)cc2)s1
InChIKey: IGXSVIOSPDMLNH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human COX-1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 391.49, ALogP 4.1, HBA 4, HBD 2, PSA 80.39, QED 0.7
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@H]1C
InChIKey: LBLDMHBSVIVJPM-SWYRRKHMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Tested for inhibition of binding of [3H]DADLE to mouse brain membranes depleted of mu binding sites by pretreatment with irreversible ligand BIT for delta opioid receptor
Measurement: IC50 = 5.96 nM (pChEMBL 8.220000267028809)
Descriptors: MW 435.61, ALogP 4.54, HBA 4, HBD 1, PSA 47.02, QED 0.62
Compound (SMILES): c1cc(-c2cnc3cc4c(cc3c2)OCO4)cs1
InChIKey: YSBLLMHIZDPXPM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 255.3, ALogP 3.69, HBA 4, HBD 0, PSA 31.35, QED 0.66
Compound (SMILES): COc1cc2cc(NCc3ccccc3)cnc2cc1OC
InChIKey: JDKRDQWKIJSKHE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 294.35, ALogP 3.86, HBA 4, HBD 1, PSA 43.38, QED 0.78
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCC(CC(=O)N3CC(O)C3)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: RBAMYRNPYOAKGB-JBBXVCRQSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: In vitro binding to Tachykinin receptor 2
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 755.57, ALogP 5.84, HBA 7, HBD 1, PSA 105.99, QED 0.22
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@@H](CCN1CCC(N2CCCC(CC(N)=O)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: AZJXZOMJEDHZHJ-JVCQONLDSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: In vitro binding to Tachykinin receptor 2
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 699.51, ALogP 6.13, HBA 6, HBD 1, PSA 108.54, QED 0.21
Compound (SMILES): CC(C)C(CNO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: GBVOYECWDKSNKD-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity against big ET-1 of Neutral endopeptidase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 333.39, ALogP 1.53, HBA 4, HBD 5, PSA 114.45, QED 0.47
Compound (SMILES): NC(=O)c1ccc(-c2ccsc2-c2ccc(F)cc2)cc1
InChIKey: UMJBEGKQYIAPLP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human COX-1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 297.35, ALogP 4.32, HBA 2, HBD 1, PSA 43.09, QED 0.77
Compound (SMILES): CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12
InChIKey: ABJKWBDEJIDSJZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: DRUGMATRIX: Acetylcholinesterase enzyme inhibition (substrate: acetylthiocholine)
Measurement: IC50 = 6907.1 nM (pChEMBL 5.159999847412109)
Descriptors: MW 317.48, ALogP 5.77, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): COC(=O)C1C(c2cccc(I)c2)CC2CCC1N2C
InChIKey: XUBVUMLIQBPHGD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Ability to inhibit [3H]citalopram binding to serotonin transporter in cynomolgus monkey striatum
Measurement: IC50 = 9.88 nM (pChEMBL 8.010000228881836)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nn(CCc3ccccc3)cc2-c2ccc(F)cc2)cc1
InChIKey: YTLPYUWXEWWKRU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against human Prostaglandin G/H synthase 2
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 420.51, ALogP 5, HBA 4, HBD 0, PSA 51.96, QED 0.44
Compound (SMILES): CCCCCOC(=O)NCCNC(=O)Nc1cccc(Cl)c1
InChIKey: HEPVFXNVXXMVDK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Tested for 50 % inhibitory concentration against human soluble epoxide hydrolase (sEH)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.81, ALogP 3.38, HBA 3, HBD 3, PSA 79.46, QED 0.64
Compound (SMILES): C=CCN1C[C@@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@@H]1C
InChIKey: LBLDMHBSVIVJPM-LZCXECNNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Tested for inhibition of binding of [3H]DADLE to mouse brain membranes depleted of mu binding sites by pretreatment with irreversible ligand BIT for delta opioid receptor
Measurement: IC50 = 9.58 nM (pChEMBL 8.020000457763672)
Descriptors: MW 435.61, ALogP 4.54, HBA 4, HBD 1, PSA 47.02, QED 0.62
Compound (SMILES): Oc1cc2cc(-c3cccnc3)cnc2cc1O
InChIKey: QQQXEUOUDIWAIJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 238.25, ALogP 2.71, HBA 4, HBD 2, PSA 66.24, QED 0.64
Compound (SMILES): COc1cc2cc(C#CC3CCCCC3)cnc2cc1OC
InChIKey: MBQNQJQVMOFJOD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 295.38, ALogP 4.18, HBA 3, HBD 0, PSA 31.35, QED 0.78
Compound (SMILES): C(#Cc1c2c(nc3ccccc13)CCCCC2)CCN1CCCC1
InChIKey: NXZIECRXTHHBHE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards cloned human H3L receptor
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 318.46, ALogP 4.34, HBA 2, HBD 0, PSA 16.13, QED 0.6
Compound (SMILES): Cc1ccc(OC[C@@H](O)[C@@H]2CCCCN2)cc1
InChIKey: XEHSYSYFUMPVBX-UONOGXRCSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonism of isoprenaline-induced relaxation of guinea pig tracheal chains, contracted with carbachol
Measurement: Kd = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 235.33, ALogP 1.88, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]nc(C(F)(F)F)c2-c2ccc(F)cc2)cc1
InChIKey: YCCBRJMWVFPZEV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against human Prostaglandin G/H synthase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.35, ALogP 4.31, HBA 3, HBD 1, PSA 62.82, QED 0.68
Compound (SMILES): CCCCCCC(=O)NCCNC(=O)Nc1cccc(Cl)c1
InChIKey: LZNWQXDKPPGHGC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Tested for 50 % inhibitory concentration against human soluble epoxide hydrolase (sEH)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.84, ALogP 3.55, HBA 2, HBD 3, PSA 70.23, QED 0.61
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(N2CCCC(CC(=O)C3CCN(C)CC3)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: MMQQJJVJGAXMEE-AMOOHMQNSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: In vitro binding to Tachykinin receptor 2
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 781.65, ALogP 7.55, HBA 7, HBD 0, PSA 85.76, QED 0.15
Compound (SMILES): CC(C)C(C(=O)NO)C(=O)NC(CC(N)=O)C(=O)O
InChIKey: IOUYKIZTAQGCMY-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity against big ET-1 of Neutral endopeptidase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 275.26, ALogP -1.79, HBA 5, HBD 5, PSA 158.82, QED 0.21
Compound (SMILES): COc1cc2cc(-c3ccccc3OC)cnc2cc1OC
InChIKey: ZGHJQSABDREYEE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 295.34, ALogP 3.93, HBA 4, HBD 0, PSA 40.58, QED 0.73
Compound (SMILES): CN(C)CCC#Cc1c2c(nc3ccccc13)CCCCC2
InChIKey: XFKNYTIQFXCRHV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards cloned human H3L receptor
Measurement: Ki = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 292.43, ALogP 3.81, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): C(#Cc1c2c(nc3ccccc13)CCCCC2)CCN1CCCCC1
InChIKey: PXCSHWXWJPYMAD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards cloned human H3L receptor
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 332.49, ALogP 4.73, HBA 2, HBD 0, PSA 16.13, QED 0.58
Compound (SMILES): COc1cc2cc(C#Cc3ccccc3)cnc2cc1OC
InChIKey: FIWNVHIDDOMDBP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 289.33, ALogP 3.65, HBA 3, HBD 0, PSA 31.35, QED 0.67
Compound (SMILES): CCCCCNC(=O)CCCNC(=O)Nc1cccc(Cl)c1
InChIKey: GUDSECAQNJNHGI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Tested for 50 % inhibitory concentration against human soluble epoxide hydrolase (sEH)
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 325.84, ALogP 3.55, HBA 2, HBD 3, PSA 70.23, QED 0.61