lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CCOC(=O)NCCCC(=O)NCCSCc3csc(C=C(N)N)n3)C2=O)c1
InChIKey: ORKTXEXUNGBQLE-DHUJRADRSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against gastrin receptor.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 769.95, ALogP 4.56, HBA 11, HBD 6, PSA 206.16, QED 0.09
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2N=C(c3cccc(OC(=O)NCCCC(=O)NCCSCc4csc(C=C(N)N)n4)c3)c3ccccc3N(C)C2=O)c1
InChIKey: LOQFTNBNQJALJO-UMSFTDKQSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against gastrin receptor.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 755.93, ALogP 4.55, HBA 11, HBD 6, PSA 206.16, QED 0.1
Compound (SMILES): CC1(CCCCN2CCN(c3ccccc3)CC2)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1
InChIKey: RMZQGAZJVLSOER-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibitory concentration was evaluated as concentration required to inhibit 50% of the activity of human Acyl coenzyme A:cholesterol acyltransferase 1
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 536.72, ALogP 6.79, HBA 5, HBD 1, PSA 53.62, QED 0.24
Compound (SMILES): CC1(CCCCN2CCN(Cc3ccccc3)CC2)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1
InChIKey: BTVAXISHIKIWBV-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibitory concentration was evaluated as concentration required to inhibit 50% of the activity of human Acyl coenzyme A:cholesterol acyltransferase 1
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 550.75, ALogP 6.78, HBA 5, HBD 1, PSA 53.62, QED 0.22
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(Cc3ccc(OC(F)(F)F)cc3)n2)cc1
InChIKey: FCTLXWGMRSGBKF-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulation of cAMP levels in CHO cells expressing the recombinant human beta-3 adrenergic receptor
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 639.66, ALogP 5.29, HBA 9, HBD 3, PSA 139.47, QED 0.15
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: OVKNSPGPEKZMHR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 330.8, ALogP 0.17, HBA 7, HBD 3, PSA 140.16, QED 0.71
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2N=C(c3cccc(OC(=O)NCCCC(=O)NCCCOc4cccc(CN5CCCCC5)c4)c3)c3ccccc3N(C)C2=O)c1
InChIKey: PALXQBXYYREPMI-RWYGWLOXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against gastrin receptor.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 773.93, ALogP 6.4, HBA 8, HBD 4, PSA 153.7, QED 0.1
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CCOC(=O)NCCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)C2=O)c1
InChIKey: IJLVVMDQXVMEAV-WBCKFURZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against gastrin receptor.
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 787.96, ALogP 6.4, HBA 8, HBD 4, PSA 153.7, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCCCCCOCC(COCC(F)(F)F)NC(C)=O
InChIKey: JFBHDKLIELCAQH-UHFFFAOYSA-N
Target: Putative inactive group IIC secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5R387
Assay: Inhibition of human Secretory phospholipase A 2 acyl hydrolysis using a membrane assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 467.66, ALogP 7.35, HBA 3, HBD 1, PSA 47.56, QED 0.16
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1
InChIKey: HWTHDEITPOXGRT-QFIPXVFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 398.47, ALogP 3.96, HBA 3, HBD 2, PSA 73.8, QED 0.7
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1n[nH]c(NC(=O)/C=C/c2cccc3ccccc23)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UQDKBKZHPWRDND-FDPSPTRRSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Activation of human platelet aggregation (gel-filtered platelets) induced by alpha thrombin
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 763.9, ALogP 2.64, HBA 8, HBD 9, PSA 262.96, QED 0.03
Compound (SMILES): CC(C)(C)OC(=O)NCCCC(=O)NCCSCc1csc(C=C(N)N)n1
InChIKey: VDSCHGVMFSGYPD-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Antagonistic activity by inhibition histamine H2 receptor from rats.
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 415.59, ALogP 2.01, HBA 8, HBD 4, PSA 132.36, QED 0.43
Compound (SMILES): C[N+]1(CC2CCCCCCC2)CCC(NC(=O)c2c3ccccc3cc3ccccc23)CC1.[I-]
InChIKey: DKBCNHSLTHPQPL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 443.66, ALogP 6.69, HBA 1, HBD 1, PSA 29.1, QED 0.35
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(COC(=O)NCCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: YZHTWMSZYMJRIF-RWYGWLOXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against gastrin receptor.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 773.93, ALogP 6.23, HBA 8, HBD 4, PSA 153.7, QED 0.1
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CCN(Cc2ccccc2)C1
InChIKey: PPJODYFRWIXBIM-PCFFTZKOSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 (PDE5) obtained from human corpus cavernosum tissue
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 534.62, ALogP 3.86, HBA 5, HBD 1, PSA 78.11, QED 0.43
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(C(N)=O)cc1
InChIKey: MCGQISHBXJFQSB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from Pneumocystis carinii.
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 260.3, ALogP -0.03, HBA 6, HBD 3, PSA 123.09, QED 0.69
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(S(C)(=O)=O)cc1
InChIKey: MEVVNEHVNWBNIC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 295.37, ALogP 0.28, HBA 7, HBD 2, PSA 114.14, QED 0.81
Compound (SMILES): O=C1C2CCCN2C(=O)N1CCCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: YJPRMXNHNXUZKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-HT 1A receptor in rat cerebral cortex membranes using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 406.53, ALogP 3.17, HBA 4, HBD 0, PSA 47.1, QED 0.55
Compound (SMILES): O=C1C2CCCN2C(=O)CN1CN1CCN(c2cccc3ccccc23)CC1
InChIKey: CTZWGZSINBFHFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-HT 1A receptor in rat cerebral cortex membranes using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 378.48, ALogP 1.75, HBA 4, HBD 0, PSA 47.1, QED 0.82
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(CCCC3CCCCC3)n2)cc1
InChIKey: LJZAWANAPKNWFU-PMERELPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity as increasedn cAMP production in Chinese hamster ovary (CHO)cells expressing human beta-3 adrenergic receptor
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 589.76, ALogP 5.7, HBA 8, HBD 3, PSA 130.24, QED 0.16
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(CCCC3CCCC3)n2)cc1
InChIKey: SQEFOEMJQGYSCJ-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity as increasedn cAMP production in Chinese hamster ovary (CHO)cells expressing human beta-3 adrenergic receptor
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 575.74, ALogP 5.31, HBA 8, HBD 3, PSA 130.24, QED 0.17
Compound (SMILES): COc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1OC
InChIKey: VQRSVBFYTHVYJT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 277.33, ALogP 0.89, HBA 7, HBD 2, PSA 98.46, QED 0.85
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(CCCCc2ccc(S(=O)(=O)F)cc2Cl)c(Cl)c1
InChIKey: MQTIONOODXSMIB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 500.43, ALogP 4.4, HBA 7, HBD 2, PSA 114.14, QED 0.43
Compound (SMILES): CCCCCCCCCCCCC(=O)NC(CCCC)CCc1nnn[nH]1
InChIKey: KJTSCQQCIDOURQ-UHFFFAOYSA-N
Target: Putative inactive group IIC secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5R387
Assay: Inhibition of human Secretory phospholipase A 2 acyl hydrolysis using a membrane assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 379.59, ALogP 5.12, HBA 4, HBD 2, PSA 83.56, QED 0.35
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1C1CCN(Cc2ccccc2)CC1
InChIKey: KCMQSFXGEVNMCA-WXGMZPBLSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 (PDE5) obtained from human corpus cavernosum tissue
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 548.64, ALogP 4.25, HBA 5, HBD 1, PSA 78.11, QED 0.41
Compound (SMILES): COc1cc(CCCOC(=O)C2CCCCN2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1
InChIKey: HOWYBRUWCPHFED-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 461.58, ALogP 3.73, HBA 6, HBD 0, PSA 82.14, QED 0.42
Compound (SMILES): COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N([C@@H]4CCN(Cc5ccccc5)C4)CC(=O)N23)c1
InChIKey: OPZLETNOMBODDJ-MRLTYDNFSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 (PDE5) obtained from human corpus cavernosum tissue
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 520.63, ALogP 4.14, HBA 4, HBD 1, PSA 68.88, QED 0.43
Compound (SMILES): CC(=O)N=C1C=CC(=O)C=C1
InChIKey: URNSECGXFRDEDC-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant human MIF tautomerase activity after 5 to 20 mins in presence of BSA by dopachrome tautomerase assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 149.15, ALogP 0.67, HBA 2, HBD 0, PSA 46.5, QED 0.48
Compound (SMILES): Cc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: ZYGLGCDPFJSPKY-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity as increasedn cAMP production in Chinese hamster ovary (CHO)cells expressing human beta-3 adrenergic receptor
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 479.56, ALogP 3.11, HBA 8, HBD 3, PSA 130.24, QED 0.3
Compound (SMILES): CC1(CO)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1
InChIKey: WTRKWLHEIVJAHM-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase 1 from rat liver.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 350.42, ALogP 3.79, HBA 4, HBD 2, PSA 67.37, QED 0.75
Compound (SMILES): COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3[nH]c4ccccc4c3C(C)C)cc2)cc1OC
InChIKey: KWAAABBJIYOBAJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 550.72, ALogP 6.08, HBA 6, HBD 1, PSA 80.86, QED 0.2
Compound (SMILES): COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)c4ccccc4n3C)cc2)cc1OC
InChIKey: GCVFQRRBTCHIPK-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Mus musculus
UniProt: Q01815
Assay: Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in mouse ventricular myocytes
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 564.75, ALogP 6.1, HBA 7, HBD 0, PSA 70, QED 0.18
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(COC(=O)NCNC(=O)CC(=O)NCCSCc3csc(C=C(N)N)n3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: CJNQYXMLTMYGKY-UMSFTDKQSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against gastrin receptor.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 784.93, ALogP 3.06, HBA 12, HBD 7, PSA 235.26, QED 0.05
Compound (SMILES): COc1cc(CCCOC(=O)C2CCCCN2S(=O)(=O)Cc2ccccc2)cc(OC)c1
InChIKey: YPANXRAFAJNGMH-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 461.58, ALogP 3.56, HBA 6, HBD 0, PSA 82.14, QED 0.4
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@H]1CCN(Cc2ccccc2)C1
InChIKey: PPJODYFRWIXBIM-NKEDMJSUSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 (PDE5) obtained from human corpus cavernosum tissue
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 534.62, ALogP 3.86, HBA 5, HBD 1, PSA 78.11, QED 0.43
Compound (SMILES): CC(O)CCCc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: HAFJMWSREDSTPG-GHZUAHJPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity as increasedn cAMP production in Chinese hamster ovary (CHO)cells expressing human beta-3 adrenergic receptor
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 551.67, ALogP 3.5, HBA 9, HBD 4, PSA 150.47, QED 0.17
Compound (SMILES): CC(=O)CCCc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: DKMUNYSOBFMRIL-SANMLTNESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity as increasedn cAMP production in Chinese hamster ovary (CHO)cells expressing human beta-3 adrenergic receptor
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 549.65, ALogP 3.71, HBA 9, HBD 3, PSA 147.31, QED 0.2
Compound (SMILES): COc1ccc(CCCOC(=O)C2CCCCN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: OEUIAKHIMKCDRU-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 431.55, ALogP 3.72, HBA 5, HBD 0, PSA 72.91, QED 0.47
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1n[nH]c(NC(=O)/C=C/c2c[nH]c3ccccc23)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QLIIQOCQASSWRH-SENNXDLQSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Activation of human platelet aggregation (gel-filtered platelets) induced by alpha thrombin
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 752.88, ALogP 1.97, HBA 8, HBD 10, PSA 278.75, QED 0.03
Compound (SMILES): c1ccc(-c2nc(C3CCCCO3)[nH]c2-c2ccccc2)cc1
InChIKey: PQUPCWQOHLQDSH-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase 1 from rat liver.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 304.39, ALogP 4.99, HBA 2, HBD 1, PSA 37.91, QED 0.74
Compound (SMILES): COc1ccc(OC)c2c1CCNC2
InChIKey: XYFBJOKZCLYMEM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Alpha-1 adrenergic receptor agonist activity in rabbit ear artery
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 193.25, ALogP 1.35, HBA 3, HBD 1, PSA 30.49, QED 0.77
Compound (SMILES): COc1ccc(OC)c2c1CCCC(N)C2
InChIKey: FZDVPFDXWGHMGC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Alpha-1 adrenergic receptor agonist activity in rabbit ear artery
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 221.3, ALogP 1.91, HBA 3, HBD 1, PSA 44.48, QED 0.78
Compound (SMILES): O=C(OCCCCc1ccccc1)[C@@H]1CCCN1C(=O)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: YUECPDIXKSOAJX-WKMKYRINSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 424.59, ALogP 4.7, HBA 3, HBD 1, PSA 58.64, QED 0.51
Compound (SMILES): CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1cccc[n+]1CC.[Cl-]
InChIKey: VSKYOTRJSLYFHX-UXJRWBAGSA-M
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 396.56, ALogP 2.37, HBA 5, HBD 0, PSA 29.12, QED 0.64
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CCN(CCC2CC2)C1
InChIKey: PKZJYZRNAZUWID-ZMKXSNQSSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 (PDE5) obtained from human corpus cavernosum tissue
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 512.61, ALogP 3.46, HBA 5, HBD 1, PSA 78.11, QED 0.57
Compound (SMILES): CC1(CCCCOCc2ccccc2)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1
InChIKey: ANXKZLZWSKTCKJ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibitory concentration was evaluated as concentration required to inhibit 50% of the activity of human Acyl coenzyme A:cholesterol acyltransferase 1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 482.62, ALogP 7.18, HBA 4, HBD 1, PSA 56.37, QED 0.24
Compound (SMILES): CC1(CCCCn2cc(-c3ccccc3)cn2)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1
InChIKey: YKGLVPDWUOQDJF-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibitory concentration was evaluated as concentration required to inhibit 50% of the activity of human Acyl coenzyme A:cholesterol acyltransferase 1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 518.66, ALogP 7.53, HBA 5, HBD 1, PSA 64.96, QED 0.2
Compound (SMILES): CCCCCCCCCCCCCCCCCCOCC(CCS(C)(=O)=O)NC(C)=O
InChIKey: ZNFNLQROJYHRLG-UHFFFAOYSA-N
Target: Putative inactive group IIC secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5R387
Assay: Inhibition of human Secretory phospholipase A 2 acyl hydrolysis using a membrane assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 461.75, ALogP 6.2, HBA 4, HBD 1, PSA 72.47, QED 0.18
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FJRNUCMNLNLNSC-CPCREDONSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to thrombin receptor (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 653.83, ALogP 3.38, HBA 5, HBD 7, PSA 192.29, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2s1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QKQVRIRZAIYBEZ-GSDHBNRESA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Activation of human platelet aggregation (gel-filtered platelets) induced by alpha thrombin
Measurement: EC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 633.82, ALogP 2.93, HBA 6, HBD 7, PSA 192.29, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cncc(Br)c1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MQXKPURKGLZHIO-SDHOMARFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Activation of human platelet aggregation (gel-filtered platelets) induced by alpha thrombin
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 657.61, ALogP 1.87, HBA 6, HBD 7, PSA 205.18, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(N)nc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WPOZXIGELDICTQ-HJOGWXRNSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Activation of human platelet aggregation (gel-filtered platelets) induced by alpha thrombin
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 593.73, ALogP 0.69, HBA 7, HBD 8, PSA 231.2, QED 0.08
Compound (SMILES): COc1ccc(CCCOC(=O)C2CCCCN2S(=O)(=O)Cc2ccccc2)cc1
InChIKey: ODRIFPHNSHOZGS-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 431.55, ALogP 3.56, HBA 5, HBD 0, PSA 72.91, QED 0.45
Compound (SMILES): CCC(O)CCc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: DNNSVECYBBMEQR-JKGBFCRXSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity as increasedn cAMP production in Chinese hamster ovary (CHO)cells expressing human beta-3 adrenergic receptor
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 551.67, ALogP 3.5, HBA 9, HBD 4, PSA 150.47, QED 0.17
Compound (SMILES): CCC(=O)CCc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: YJTBKMNJMMUQAK-SANMLTNESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity as increasedn cAMP production in Chinese hamster ovary (CHO)cells expressing human beta-3 adrenergic receptor
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 549.65, ALogP 3.71, HBA 9, HBD 3, PSA 147.31, QED 0.2
Compound (SMILES): c1ccc(-c2nc(C3CCCCC3)[nH]c2-c2ccccc2)cc1
InChIKey: LDMYJRJLSGLBHW-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase 1 from rat liver.
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 302.42, ALogP 5.79, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): CCCCCCCCCCCCCCCCCCOCC(CCS(=O)(=O)c1ccc(C)cc1)NC(C)=O
InChIKey: WSVFXHPWSTVSPY-UHFFFAOYSA-N
Target: Putative inactive group IIC secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5R387
Assay: Inhibition of human Secretory phospholipase A 2 acyl hydrolysis using a membrane assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 537.85, ALogP 7.94, HBA 4, HBD 1, PSA 72.47, QED 0.14
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CCOC(=O)NCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: MYCAJPNVOBAEJS-RWYGWLOXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against gastrin receptor.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 773.93, ALogP 5.88, HBA 8, HBD 4, PSA 153.7, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(Cl)nc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OXMNAGDIOYACSK-HJOGWXRNSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Activation of human platelet aggregation (gel-filtered platelets) induced by alpha thrombin
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 613.16, ALogP 1.76, HBA 6, HBD 7, PSA 205.18, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(N)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZWDQCLLTEZPUKL-GSDHBNRESA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to thrombin receptor (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 592.75, ALogP 1.3, HBA 6, HBD 8, PSA 218.31, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cccc(N)c1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KSLLOGQVCHDWED-GSDHBNRESA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Activation of human platelet aggregation (gel-filtered platelets) induced by alpha thrombin
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 592.75, ALogP 1.3, HBA 6, HBD 8, PSA 218.31, QED 0.07
Compound (SMILES): COc1ccc(CCCOC(=O)C2CCCCN2S(=O)(=O)c2ccccc2)cc1OC
InChIKey: ZFFDPMCCPRBYOG-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 447.55, ALogP 3.42, HBA 6, HBD 0, PSA 82.14, QED 0.43
Compound (SMILES): N#CC(C(=O)O)C1C(=O)N(Cc2ccccc2)c2ccccc21
InChIKey: MPAKLVVWDVUEFG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibitory activity against aldose reductase (ALR2) from rat lens extraction.
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 306.32, ALogP 2.54, HBA 3, HBD 1, PSA 81.4, QED 0.94
Compound (SMILES): O=C(O)CNC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1
InChIKey: FQJCOQRXFDXCEU-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: IC50 = 1017 nM (pChEMBL 5.989999771118164)
Descriptors: MW 498.41, ALogP 3.26, HBA 4, HBD 3, PSA 115.81, QED 0.51
Compound (SMILES): Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3
InChIKey: IFKLAQQSCNILHL-QHAWAJNXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.47, ALogP 3.37, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): COC(=O)CCCC(=O)Nc1cccc(OCc2ccc3ccccc3c2)c1
InChIKey: XICMBBVEDBURTP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat polymorphonuclear leukocyte (PMN) 5-Lipoxygenase in vitro
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.44, ALogP 4.7, HBA 4, HBD 1, PSA 64.63, QED 0.58
Compound (SMILES): C[N+]1(C/C2=C/CCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1.[I-]
InChIKey: KNGWUQRLMPAOOP-RCIYGFKVSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 445.63, ALogP 5.93, HBA 2, HBD 1, PSA 38.33, QED 0.47
Compound (SMILES): COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1
InChIKey: FJDDSMSDZHURBJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human Melatonin receptor type 1A expressed in CHO cells
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 358.18, ALogP 2.46, HBA 2, HBD 2, PSA 54.12, QED 0.83
Compound (SMILES): CC[N+]1(C/C2=C/CCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1.[I-]
InChIKey: BUVSQIUDLLKNOR-RRHSQXQGSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to human CCR1 receptors.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 459.65, ALogP 6.32, HBA 2, HBD 1, PSA 38.33, QED 0.42
Compound (SMILES): CC(=O)NCCc1c[nH]c2ccc(O)cc12
InChIKey: MVAWJSIDNICKHF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 218.26, ALogP 1.55, HBA 2, HBD 3, PSA 65.12, QED 0.73
Compound (SMILES): CC(=O)NCCc1c[nH]c2ccc(F)cc12
InChIKey: UDLASALUJLTGJV-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate by fluorescence based assay
Measurement: IC50 = 37200 nM (pChEMBL 4.429999828338623)
Descriptors: MW 220.25, ALogP 1.99, HBA 1, HBD 2, PSA 44.89, QED 0.82
Compound (SMILES): CCCCNC(=O)C1CCCCN1S(=O)(=O)c1ccc(CC)cc1
InChIKey: KMJDTHZMYNAABI-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 352.5, ALogP 2.71, HBA 3, HBD 1, PSA 66.48, QED 0.77
Compound (SMILES): COc1ccc(C2C(=O)c3cccn3-c3ccccc3[S+]2[O-])cc1
InChIKey: WQMAAXKMWKSSCM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.4, ALogP 3.53, HBA 4, HBD 0, PSA 54.29, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)CCCCCCCCCCN)C(N)=O
InChIKey: UQHVYWHJXJHNDJ-FKBYEOEOSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibitory activity against N-myristoyltransferase (NMT) of candida albicans
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 528.74, ALogP 0.56, HBA 7, HBD 7, PSA 202.66, QED 0.09
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)CCCCCCCCCCN)C(N)=O
InChIKey: PBQAKEGJDPYGMJ-FHWLQOOXSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibitory activity against N-myristoyltransferase (NMT) of candida albicans
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 486.66, ALogP -0.46, HBA 7, HBD 7, PSA 202.66, QED 0.11
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccccc2)cc1OC
InChIKey: LSHZPTCZLWATBZ-CSKARUKUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in rat RBL1 cells
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 268.31, ALogP 3.6, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc(C(C)(C)C)c1
InChIKey: FOUVTBKPJRMLPE-FMIVXFBMSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.49, ALogP 5.88, HBA 2, HBD 1, PSA 54.37, QED 0.54
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(C#N)cc3)[nH]c2n(CCC)c1=O
InChIKey: WKCIHNDSFNSXHM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cortex by the displacement of [3H]cyclohexyladenosine (CHA).
Measurement: Ki = 4.48 nM (pChEMBL 8.350000381469727)
Descriptors: MW 337.38, ALogP 2.24, HBA 6, HBD 1, PSA 96.47, QED 0.77
Compound (SMILES): COCCCN1CC[C@@H](N2CC(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)C1
InChIKey: VXZDVXAFPJEYHJ-RRBBIIPZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 (PDE5) obtained from human corpus cavernosum tissue
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 516.6, ALogP 2.69, HBA 6, HBD 1, PSA 87.34, QED 0.51
Compound (SMILES): C=CCCN1CC[C@@H](N2CC(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)C1
InChIKey: FQCMVPNEBBMUQB-RRBBIIPZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 (PDE5) obtained from human corpus cavernosum tissue
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 498.58, ALogP 3.23, HBA 5, HBD 1, PSA 78.11, QED 0.55
Compound (SMILES): NCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCCC1CCCCCCC1
InChIKey: UZGXTJUMTNKRAN-NSOVKSMOSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibitory activity against N-myristoyltransferase (NMT) of candida albicans
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 567.86, ALogP 3.8, HBA 6, HBD 6, PSA 159.57, QED 0.1
Compound (SMILES): NCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCCC1CCCCC1
InChIKey: NPBHBDBZCHCPLI-UIOOFZCWSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibitory activity against N-myristoyltransferase (NMT) of candida albicans
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 539.81, ALogP 3.02, HBA 6, HBD 6, PSA 159.57, QED 0.11
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(COc3ccc(F)c(F)c3)no2)cc1
InChIKey: QVHQWXKVOOHROG-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Stimulation of cAMP levels in CHO cells expressing the recombinant human beta-3 adrenergic receptor
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 607.64, ALogP 4.66, HBA 9, HBD 3, PSA 139.47, QED 0.16
Compound (SMILES): CCCn1c(=O)c2nc(/C=C/c3ccccc3)[nH]c2n(C)c1=O
InChIKey: WRDKPUYKOZMDLW-MDZDMXLPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cortex by the displacement of [3H]cyclohexyladenosine (CHA).
Measurement: Ki = 49.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 310.36, ALogP 2, HBA 5, HBD 1, PSA 72.68, QED 0.8
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OC1CC2CCC(C1)N2C
InChIKey: VDLFLQBJZNAEDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity against 5-hydroxytryptamine 4 receptor using [3H]GR-113808 as radioligand in rat striatum
Measurement: Ki = 64.3 nM (pChEMBL 7.190000057220459)
Descriptors: MW 324.81, ALogP 2.71, HBA 5, HBD 1, PSA 64.79, QED 0.68
Compound (SMILES): CCN1CCC(OC(=O)c2cc(Cl)c(N)cc2OC)CC1
InChIKey: HVHMXXAMOLMCIX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity against 5-hydroxytryptamine 4 receptor using [3H]GR-113808 as radioligand in rat striatum
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 312.8, ALogP 2.57, HBA 5, HBD 1, PSA 64.79, QED 0.68
Compound (SMILES): NCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC1CCCCC1
InChIKey: ZHXMOHGSCCLPTR-DQEYMECFSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibitory activity against N-myristoyltransferase (NMT) of candida albicans
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 525.78, ALogP 2.63, HBA 6, HBD 6, PSA 159.57, QED 0.12
Compound (SMILES): NCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCc1ccccc1
InChIKey: CRBYPMCRZPRVSJ-DQEYMECFSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibitory activity against N-myristoyltransferase (NMT) of candida albicans
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 519.73, ALogP 1.91, HBA 6, HBD 6, PSA 159.57, QED 0.13
Compound (SMILES): O=C(NCCCc1ccccc1)C1CCCCN1S(=O)(=O)c1ccccc1
InChIKey: VRFSANDEBPEANJ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 386.52, ALogP 2.98, HBA 3, HBD 1, PSA 66.48, QED 0.74
Compound (SMILES): O=c1cc(-c2cccc(/C=C/c3ccc4ccccc4n3)c2)oc2ccc(-c3nn[nH]n3)cc12
InChIKey: KSRLCKGUHAUHCH-DHZHZOJOSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro affinity for CysLT1 receptors on guinea pig lung membranes, measured by displacement of [3H]LTD4.
Measurement: Kd = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 443.47, ALogP 5.36, HBA 6, HBD 1, PSA 97.56, QED 0.39
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1CCN1CCOCC1
InChIKey: UWXNCSGCKYFRGE-QFQXNSOFSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 (PDE5) obtained from human corpus cavernosum tissue
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 488.54, ALogP 1.91, HBA 6, HBD 1, PSA 87.34, QED 0.6
Compound (SMILES): CCC1(CC)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1
InChIKey: HWYZASAJZALBMJ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase 1 from rat liver.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 362.47, ALogP 5.6, HBA 3, HBD 1, PSA 47.14, QED 0.64
Compound (SMILES): CC1(C)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1
InChIKey: GYFQLJRMPAKHQL-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase 1 from rat liver.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 334.42, ALogP 4.82, HBA 3, HBD 1, PSA 47.14, QED 0.75
Compound (SMILES): COc1ccc(C2=C(OS(C)(=O)=O)c3cccn3-c3ccccc3S2)cc1
InChIKey: XYYNRLJSWDCFCR-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity constant for peripheral (mitochondrial) Benzodiazepine receptor
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 399.49, ALogP 4.39, HBA 6, HBD 0, PSA 57.53, QED 0.61
Compound (SMILES): CCN1CC[C@@]2(C)c3cc(OC(=O)NC(C)(C)C)ccc3CC12
InChIKey: CSENCZKLXRJGFD-CVMIBEPCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human AchE (Acetylcholinesterase)
Measurement: IC50 = 12487 nM (pChEMBL 4.900000095367432)
Descriptors: MW 316.45, ALogP 3.48, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): COc1ccc(C2=C(OC(C)=O)c3cccn3-c3ccccc3S2)cc1
InChIKey: NCWRHYSPTPPIQP-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Ability to inhibit [3H]nitrendipine binding to the L-type calcium channel receptor(CCR) in rat heart homogenate.
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 363.44, ALogP 4.98, HBA 5, HBD 0, PSA 40.46, QED 0.62
Compound (SMILES): CCCC(=O)OC1=C(c2ccc(OC)cc2)[S+]([O-])c2ccccc2-n2cccc21
InChIKey: ADYCPDYHHDSCBS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 407.49, ALogP 4.78, HBA 5, HBD 0, PSA 63.52, QED 0.45
Compound (SMILES): COc1ccc(C2=C(OC(C)=O)c3cccn3-c3ccccc3S2(=O)=O)cc1
InChIKey: VGORENDTZFGJPA-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 395.44, ALogP 3.66, HBA 6, HBD 0, PSA 74.6, QED 0.63
Compound (SMILES): CCc1ccccc1NC(=O)N1CCCC1C(=O)NCCc1ccccc1
InChIKey: UOMXJUXRUAJKEQ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 365.48, ALogP 3.6, HBA 2, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): N=C(N)Nc1nc(-c2cccc(Nc3n[s+]([O-])nc3N)c2)cs1
InChIKey: QZGGKSUVWHNKCW-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Evaluated in vitro for Histamine H2 receptor inhibition using the dimaprit stimulated chronotropic response of the guinea pig atrium
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 348.42, ALogP 1.96, HBA 8, HBD 5, PSA 161.68, QED 0.27
Compound (SMILES): C/N=C(\NC#N)Nc1cccc(-c2csc(N=C(N)N)n2)c1
InChIKey: QAJXFAVPCJPZCT-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Evaluated in vitro for Histamine H2 receptor inhibition using the dimaprit stimulated chronotropic response of the guinea pig atrium
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 314.38, ALogP 1.18, HBA 5, HBD 4, PSA 137.5, QED 0.29
Compound (SMILES): O=C(NCCc1ccccc1)C1CCCCN1S(=O)(=O)c1ccccc1
InChIKey: OBDBWBFWAREAGR-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 372.49, ALogP 2.59, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): O=c1cc(-c2cccc(/C=C/c3ccc4ccccc4n3)c2)oc2c(-c3nn[nH]n3)cc(Cl)cc12
InChIKey: XVDKUHZXVBXRTG-CSKARUKUSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro affinity for CysLT1 receptors on guinea pig lung membranes, measured by displacement of [3H]LTD4.
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 477.91, ALogP 6.01, HBA 6, HBD 1, PSA 97.56, QED 0.33
Compound (SMILES): CN(C)CCN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIKey: KEAPMISKVGBQTI-NTKDMRAZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against phosphodiesterase 5 (PDE5) obtained from human corpus cavernosum tissue
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 446.51, ALogP 2.14, HBA 5, HBD 1, PSA 78.11, QED 0.66
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)Cc1ccc(C#Cc2ccc(CN)cc2)cc1)C(=O)NCCC1CCCCC1
InChIKey: WPCZYFNLQQNTON-CONSDPRKSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibitory activity against N-myristoyltransferase (NMT) of candida albicans
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 589.78, ALogP 2.27, HBA 6, HBD 6, PSA 159.57, QED 0.14
Compound (SMILES): c1ccc(-c2nc(C3OCC4(CCCCC4)CO3)[nH]c2-c2ccccc2)cc1
InChIKey: CJUUTCIAEIIDEW-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase 1 from rat liver.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 374.48, ALogP 5.74, HBA 3, HBD 1, PSA 47.14, QED 0.64
Compound (SMILES): COC(=O)CCNC(=O)c1cccc(COc2ccc3ccccc3c2)c1
InChIKey: FQURHECIJIVWEI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat polymorphonuclear leukocyte (PMN) 5-Lipoxygenase in vitro
Measurement: IC50 = 60500 nM (pChEMBL 4.21999979019165)
Descriptors: MW 363.41, ALogP 3.71, HBA 4, HBD 1, PSA 64.63, QED 0.65
Compound (SMILES): COC(=O)CCNC(=O)c1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: NKYRVVDJMFPPKW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat polymorphonuclear leukocyte (PMN) 5-Lipoxygenase in vitro
Measurement: IC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.4, ALogP 3.11, HBA 5, HBD 1, PSA 77.52, QED 0.65
Compound (SMILES): COC(=O)CCNC(=O)c1cccc(OCc2ccc3ccccc3c2)c1
InChIKey: BZQRKXZIHSXUCP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat polymorphonuclear leukocyte (PMN) 5-Lipoxygenase in vitro
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 363.41, ALogP 3.71, HBA 4, HBD 1, PSA 64.63, QED 0.65
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCCC3)[nH]c2n(C)c1=O
InChIKey: RFGXWDBUENQCPM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cortex by the displacement of [3H]cyclohexyladenosine (CHA).
Measurement: Ki = 5.02 nM (pChEMBL 8.300000190734863)
Descriptors: MW 290.37, ALogP 1.88, HBA 5, HBD 1, PSA 72.68, QED 0.94
Compound (SMILES): COc1cccc(Cc2oc3ccc(OC)cc3c2CCNC(C)=O)c1
InChIKey: GNWDMICUDNQPEK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity on human melatonin receptor type 1A stably transfected in human embryonic kidney (HEK 293) using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 353.42, ALogP 3.72, HBA 4, HBD 1, PSA 60.7, QED 0.7