lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1cc(OCc2ccc3ccccc3n2)cc(OCc2ccccc2Cc2nnn[nH]2)c1
InChIKey: DNSSVABDWKOXNR-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]-LTD4 (0.2 nM)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 423.48, ALogP 4.5, HBA 6, HBD 1, PSA 85.81, QED 0.4
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: LMPZHLXYBWGGNT-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Compound was tested for inhibitory activity against LTD4 (leukotriene).
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 370.41, ALogP 5.26, HBA 4, HBD 2, PSA 71.45, QED 0.48
Compound (SMILES): CCCCCCC=O
InChIKey: FXHGMKSSBGDXIY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 114.19, ALogP 2.16, HBA 1, HBD 0, PSA 17.07, QED 0.4
Compound (SMILES): CC1(O)OC(=O)C(c2ccc(Br)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: UQHGDFITPNTCIP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory of human Prostaglandin G/H synthase 2 expressed in CHO cells.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 423.28, ALogP 3.03, HBA 5, HBD 1, PSA 80.67, QED 0.77
Compound (SMILES): CC1(O)OC(=O)C(c2ccc(Cl)cc2Cl)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: WRPMIPDHDGLSQV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory of human Prostaglandin G/H synthase 2 expressed in CHO cells.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 413.28, ALogP 3.57, HBA 5, HBD 1, PSA 80.67, QED 0.78
Compound (SMILES): Cn1cnc2c(N(C(N)=O)c3c(F)cccc3F)nc(-c3ccccc3F)nc21
InChIKey: HZZUIHGRZBQVRZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human MAP p38-alpha kinase in vitro.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 398.35, ALogP 3.66, HBA 5, HBD 1, PSA 89.93, QED 0.57
Compound (SMILES): COc1ccccc1N(C(N)=O)c1nc(-c2ccc(F)cc2C)nc2c1ncn2C
InChIKey: PTEBXEWWBOWMAM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human MAP p38-alpha kinase in vitro.
Measurement: IC50 > 16700 nM (pChEMBL 4.7769999504089355)
Descriptors: MW 406.42, ALogP 3.7, HBA 6, HBD 1, PSA 99.16, QED 0.56
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCCNC(=O)[C@H](NC(=O)OC(C)(C)C)CCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCC)C(=O)N1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: QYGITTKALAXEFT-XDPRFSKJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of 0.2 nM [3H]pCCK-8 from guinea pig brain membranes
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 1194.4
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@@H](CCC(=O)O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NLVKBXFAISROGJ-LMZFJFGWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of 0.2 nM [3H]pCCK-8 from guinea pig brain membranes
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 1292.48
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NLVKBXFAISROGJ-XJIZABAQSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of 0.2 nM [3H]pCCK-8 from guinea pig brain membranes
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 1292.48
Compound (SMILES): CCOc1cc(OCC)c2c(=O)c(OCC(=O)O)c(-c3ccc(OCC)c(OCC)c3)oc2c1
InChIKey: AEKFIWXMHYCJLT-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01062
Assay: Inhibition of rat brain particulate cGMP phosphodiesterase
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 472.49, ALogP 4.52, HBA 8, HBD 1, PSA 113.66, QED 0.41
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1cccc2[nH]cnc12
InChIKey: PXZZTFWLAOPLPF-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: In vitro displacement of [3H]-LY 278584 from rat cerebral cortex 5-hydroxytryptamine 3 receptor
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 270.34, ALogP 1.39, HBA 3, HBD 2, PSA 61.02, QED 0.87
Compound (SMILES): CN1C2CCCC1CC(NC(=O)c1cc(Cl)cc3[nH]cnc13)C2
InChIKey: LVGLJCZZCVSGFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro affinity at serotonergic 5-hydroxytryptamine 4 receptor by radioligand binding assay using [3H]GR-113808 in rat striatum membranes.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 332.84, ALogP 2.96, HBA 3, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): CN1CCC(OC(=O)c2cccc3[nH]cnc23)CC1
InChIKey: GVHZBCMYHZGMMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: pKi against 5-hydroxytryptamine 4 receptor in rat striatum membrane
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 259.31, ALogP 1.81, HBA 4, HBD 1, PSA 58.22, QED 0.84
Compound (SMILES): c1cc(OCc2cccc(OCc3nn[nH]n3)c2)cc(OCc2ccc3ccccc3n2)c1
InChIKey: LRHBOIAAXCZFCR-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]-LTD4 (0.2 nM)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 439.48, ALogP 4.48, HBA 7, HBD 1, PSA 95.04, QED 0.36
Compound (SMILES): C(=C/c1cccc(-c2nn[nH]n2)c1)\c1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: UCBSPMZAFYGFLP-VAWYXSNFSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]-LTD4 (0.2 nM)
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 405.46, ALogP 5.16, HBA 5, HBD 1, PSA 76.58, QED 0.39
Compound (SMILES): COc1cc(OCc2ccc(OCc3ccc4ccccc4n3)cc2)cc(-c2nn[nH]n2)c1
InChIKey: OBFCZAADPOWXAI-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]-LTD4 (0.2 nM)
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 439.48, ALogP 4.58, HBA 7, HBD 1, PSA 95.04, QED 0.38
Compound (SMILES): COc1cc(-c2nn[nH]n2)ccc1OCc1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: MBYFCBOXXMTLFD-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]-LTD4 (0.2 nM)
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 439.48, ALogP 4.58, HBA 7, HBD 1, PSA 95.04, QED 0.38
Compound (SMILES): c1ccc2nc(COc3ccc(COc4ccc(-c5nn[nH]n5)cc4)cc3)ccc2c1
InChIKey: KSLJQZMWPJNKKP-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]-LTD4 (0.2 nM)
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 409.45, ALogP 4.57, HBA 6, HBD 1, PSA 85.81, QED 0.42
Compound (SMILES): COc1ccc(Cc2oc3c(Cl)cc(C)c(O)c3c2C)cc1
InChIKey: PXTWHUATRDEHNN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Concentration required for 50 % inhibition of leukotriene B4 production in human PMN compared with controls in the absence of compound
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 316.78, ALogP 5.01, HBA 3, HBD 1, PSA 42.6, QED 0.74
Compound (SMILES): CC1(O)OC(=O)C(c2ccc(Cl)c(Cl)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: STMDMLVEEZZZEO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory of human Prostaglandin G/H synthase 2 expressed in CHO cells.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 413.28, ALogP 3.57, HBA 5, HBD 1, PSA 80.67, QED 0.78
Compound (SMILES): Cc1cc(F)ccc1-c1nc(N(C(N)=O)c2ccccc2Cl)c2ncn(C)c2n1
InChIKey: CRZGUFVMQLOFPK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human MAP p38-alpha kinase in vitro.
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 410.84, ALogP 4.35, HBA 5, HBD 1, PSA 89.93, QED 0.54
Compound (SMILES): Cc1cc(F)ccc1-c1nc(N(C(N)=O)c2ccc(Cl)cc2)c2ncn(C)c2n1
InChIKey: KVHQBLSEBMPCJT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human MAP p38-alpha kinase in vitro.
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 410.84, ALogP 4.35, HBA 5, HBD 1, PSA 89.93, QED 0.54
Compound (SMILES): CCCc1cc(Cl)c2oc(Cc3ccc(OCC(=O)O)cc3)c(C)c2c1O
InChIKey: HTSFWUUXXROXSN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Concentration required for 50 % inhibition of leukotriene B4 production in human PMN compared with controls in the absence of compound
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 388.85, ALogP 5.11, HBA 4, HBD 2, PSA 79.9, QED 0.59
Compound (SMILES): CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)OC
InChIKey: IRAXRQFCCSHQDX-WBVHZDCISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet aggregation
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 447.49, ALogP 1.04, HBA 8, HBD 4, PSA 165.19, QED 0.17
Compound (SMILES): COc1cc(-c2nn[nH]n2)ccc1COc1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: CHXQCLMOLYROJP-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]-LTD4 (0.2 nM)
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 439.48, ALogP 4.58, HBA 7, HBD 1, PSA 95.04, QED 0.38
Compound (SMILES): c1cc(OCc2ccc3ccccc3n2)cc(OCc2ccccc2-c2nn[nH]n2)c1
InChIKey: GWUFSBUQAUFGFW-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]-LTD4 (0.2 nM)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 409.45, ALogP 4.57, HBA 6, HBD 1, PSA 85.81, QED 0.42
Compound (SMILES): CCOCc1cc(Cl)c2oc(Cc3ccc(OC)cc3)c(C)c2c1O
InChIKey: UNXUBRFNKVHFJZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Concentration required for 50 % inhibition of leukotriene B4 production in human PMN compared with controls in the absence of compound
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 360.84, ALogP 5.24, HBA 4, HBD 1, PSA 51.83, QED 0.65
Compound (SMILES): COc1ccc(C2Sc3ccccc3-n3c(CN(C)C)ccc32)c(OC)c1
InChIKey: ICMCIDYUTSXGGO-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Calcium antagonistic activity by measuring [3H]nitrendipine displacement from rat heart L-type [Ca2+] channel
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 380.51, ALogP 4.75, HBA 5, HBD 0, PSA 26.63, QED 0.64
Compound (SMILES): COc1ccc(Cc2oc3c(Cl)ccc(O)c3c2C)cc1
InChIKey: BNMUOPQIDQSEFF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Concentration required for 50 % inhibition of leukotriene B4 production in human PMN compared with controls in the absence of compound
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 302.76, ALogP 4.7, HBA 3, HBD 1, PSA 42.6, QED 0.76
Compound (SMILES): CCCc1cc(C)c2oc(Cc3ccc(OC)cc3)c(C)c2c1O
InChIKey: QBJUFUHYFMGSJB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Concentration required for 50 % inhibition of leukotriene B4 production in human PMN compared with controls in the absence of compound
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 324.42, ALogP 5.31, HBA 3, HBD 1, PSA 42.6, QED 0.69
Compound (SMILES): NCC(O)C1CC=CCC1
InChIKey: AQWQGGZRTNXGTE-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibitory activity against phenylethanolamine N-methyl-transferase
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 141.21, ALogP 0.66, HBA 2, HBD 2, PSA 46.25, QED 0.55
Compound (SMILES): CCCCOc1cc(CC2CNC(=O)N2)ccc1OC
InChIKey: PDMUULPVBYQBBK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human Phosphodiesterase 4B
Measurement: Ki = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 278.35, ALogP 2.1, HBA 3, HBD 2, PSA 59.59, QED 0.75
Compound (SMILES): CN1CCC(NC(=O)c2cccc3[nH]cnc23)CC1
InChIKey: UOPVVMIAMOXBRI-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: In vitro displacement of [3H]-LY 278584 from rat cerebral cortex 5-hydroxytryptamine 3 receptor
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 258.32, ALogP 1.39, HBA 3, HBD 2, PSA 61.02, QED 0.86
Compound (SMILES): CCCc1cc(Cl)c2oc(Cc3ccccc3)c(C)c2c1O
InChIKey: VZPLFUAZRDREGR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Concentration required for 50 % inhibition of leukotriene B4 production in human PMN compared with controls in the absence of compound
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 314.81, ALogP 5.64, HBA 2, HBD 1, PSA 33.37, QED 0.68
Compound (SMILES): COc1ccc(Cc2oc3c(Cl)cc(CCCO)c(O)c3c2C)cc1
InChIKey: SYIHQALWEIPVRL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Concentration required for 50 % inhibition of leukotriene B4 production in human PMN compared with controls in the absence of compound
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 360.84, ALogP 4.62, HBA 4, HBD 2, PSA 62.83, QED 0.67
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCC)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@@H](CCC(=O)O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JFEDUJOXWDESON-LMZFJFGWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of 0.2 nM [3H]pCCK-8 from guinea pig brain membranes
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1277.46
Compound (SMILES): NCCS
InChIKey: UFULAYFCSOUIOV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of wild type recombinant human histone lysine methyltransferase G9a (913 to 1193 residues) expressed in Escherichia coli Rosetta BL21 DE3 PlysS using ARTKQTARKSTGGKA as substrate preincubated for 5 mins followed by substrate/SAM addition measured after 60 mins by MALDI-TOF MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 77.15, ALogP -0.13, HBA 2, HBD 2, PSA 26.02, QED 0.42
Compound (SMILES): CCCCCCC(C(C)O)n1cnc(C(=N)N)c1
InChIKey: VLXLFVOVFKTXCS-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf intestinal adenosine deaminase
Measurement: Ki = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 252.36, ALogP 2.06, HBA 4, HBD 3, PSA 87.92, QED 0.38
Compound (SMILES): CCNCCCNCCCCNCCCNCC
InChIKey: PGMIWVSHZMWSSI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 258.45, ALogP 0.95, HBA 4, HBD 4, PSA 48.12, QED 0.33
Compound (SMILES): COc1ccc(C2Sc3ccccc3-n3c(CN(C)C)ccc32)cc1
InChIKey: TYMAXGQYKWRKGX-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Calcium antagonistic activity by measuring [3H]nitrendipine displacement from rat heart L-type [Ca2+] channel
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 350.49, ALogP 4.74, HBA 4, HBD 0, PSA 17.4, QED 0.68
Compound (SMILES): NCC(O)C1=C/CCCC/C=C\1
InChIKey: KOKOUXVZNKPBEZ-UNQQQNFISA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibitory activity against phenylethanolamine N-methyl-transferase
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 167.25, ALogP 1.36, HBA 2, HBD 2, PSA 46.25, QED 0.65
Compound (SMILES): COC1(C)OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: PBJWWPFSOCFQEE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory of human Prostaglandin G/H synthase 2 expressed in CHO cells.
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 376.41, ALogP 3.06, HBA 5, HBD 0, PSA 69.67, QED 0.77
Compound (SMILES): CC(C)OC1(C)OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: ZKYGSXURZRZQTM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration was measured against Prostaglandin G/H synthase 2 in human whole blood
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 404.46, ALogP 3.84, HBA 5, HBD 0, PSA 69.67, QED 0.71
Compound (SMILES): CNC(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc1cccc2ccccc12
InChIKey: KGXCYNWCPQLEEV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibition of mitogen-activated protein kinase p38 alpha 2 derived from Escherichia coli
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 364.45, ALogP 4.47, HBA 2, HBD 4, PSA 86.02, QED 0.55
Compound (SMILES): CCCc1cc(F)c2oc(Cc3ccc(OC)cc3)c(C)c2c1O
InChIKey: NDHLVTVXZUEGII-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Concentration required for 50 % inhibition of leukotriene B4 production in human PMN compared with controls in the absence of compound
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 328.38, ALogP 5.14, HBA 3, HBD 1, PSA 42.6, QED 0.71
Compound (SMILES): c1ccc2c(c1)OCc1cn[nH]c1-2
InChIKey: HESSNIBRKZKEDT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 172.19, ALogP 1.97, HBA 2, HBD 1, PSA 37.91, QED 0.66
Compound (SMILES): CCOc1cc(OCCBr)c2c(=O)c(OCC)c(-c3ccc(OCC)c(OCC)c3)oc2c1
InChIKey: BUVGJRQCCUZTTR-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01062
Assay: Inhibition of rat brain particulate cGMP phosphodiesterase
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 521.4, ALogP 5.83, HBA 7, HBD 0, PSA 76.36, QED 0.28
Compound (SMILES): CCOc1cc(OCC(=O)O)c2c(=O)c(OCC)c(-c3ccc(OCC)c(OCC)c3)oc2c1
InChIKey: QLOWFLRSSQTNBK-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01062
Assay: Inhibition of rat brain particulate cGMP phosphodiesterase
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 472.49, ALogP 4.52, HBA 8, HBD 1, PSA 113.66, QED 0.41
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccc(C(C)C)cc3)cc2oc1=O
InChIKey: KBCVNXDOCHKHAJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory against monoamine oxidase A (MAO-A) in rat brain homogenate.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.4, ALogP 5.11, HBA 3, HBD 0, PSA 39.44, QED 0.63
Compound (SMILES): CN1CCC(NC(=O)c2cc(Cl)cc3[nH]cnc23)CC1
InChIKey: AJDXFRIXYIGSKC-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: In vitro displacement of [3H]-LY 278584 from rat cerebral cortex 5-hydroxytryptamine 3 receptor
Measurement: Ki = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 292.77, ALogP 2.04, HBA 3, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): CN1C2CCCC1CC(NC(=O)c1cccc3[nH]cnc13)C2
InChIKey: NYLAIKCFWFAAIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro affinity at serotonergic 5-hydroxytryptamine 4 receptor by radioligand binding assay using [3H]GR-113808 in rat striatum membranes.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 298.39, ALogP 2.31, HBA 3, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): c1ccc2sc(C3(N4CCCCC4)CCCC3)cc2c1
InChIKey: HRXGAAUWZJYSFH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]cocaine binding to rat forebrain dopamine receptor
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 285.46, ALogP 5.16, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): c1ccc2sc(C3(N4CCCCC4)CCCCC3)cc2c1
InChIKey: RGSVXQJPSWZXOP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]cocaine binding to the dopamine transporter.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 299.48, ALogP 5.55, HBA 2, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): NC1(c2cc3ccccc3s2)CCCCC1
InChIKey: HYVMNAZTYJDWIZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]cocaine binding to rat forebrain dopamine receptor
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 231.36, ALogP 4.02, HBA 2, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): c1ccc2nc(COc3ccc(SCCCc4nnn[nH]4)cc3)ccc2c1
InChIKey: UGLUMKDNDDXQAB-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]LTD4 (0.2 nM)
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 377.47, ALogP 4.05, HBA 6, HBD 1, PSA 76.58, QED 0.37
Compound (SMILES): O=C(CCc1ccc(O)c(O)c1)NCCc1ccc(O)c(O)c1
InChIKey: JSRZDPROOJRCNF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibitory activity against HIV-1 integrase.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 317.34, ALogP 1.8, HBA 5, HBD 5, PSA 110.02, QED 0.52
Compound (SMILES): CC1(O)OC(=O)C(Sc2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: BJXHPQCXFDPUCE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory of human Prostaglandin G/H synthase 2 expressed in CHO cells.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 376.46, ALogP 2.86, HBA 6, HBD 1, PSA 80.67, QED 0.83
Compound (SMILES): CC1(O)OC(=O)C(c2cccs2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: CTGPIHLEOYRNCV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory of human Prostaglandin G/H synthase 2 expressed in CHO cells.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 350.42, ALogP 2.33, HBA 6, HBD 1, PSA 80.67, QED 0.86
Compound (SMILES): CC1(O)OC(=O)C(c2ccc3ccccc3c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: CHUNHRFIWQZFCI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory of human Prostaglandin G/H synthase 2 expressed in CHO cells.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 394.45, ALogP 3.42, HBA 5, HBD 1, PSA 80.67, QED 0.69
Compound (SMILES): CCCCCCC(C(C)O)n1cnc2c(N)ccnc21
InChIKey: JZTWTHJFDIWAKD-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: In vitro inhibition of adenosine deaminase isolated from calf intestine.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 276.38, ALogP 2.91, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): CCOC(=O)CCCOc1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: HJVFWIQQGMVLMN-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]LTD4 (0.2 nM)
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 365.43, ALogP 4.54, HBA 5, HBD 0, PSA 57.65, QED 0.41
Compound (SMILES): CCCCCCC(C(C)O)n1cnc(C(=N)S)c1
InChIKey: CKLBUNSJJOUKIA-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf intestinal adenosine deaminase
Measurement: Ki = 47.1 nM (pChEMBL 7.329999923706055)
Descriptors: MW 269.41, ALogP 3.03, HBA 4, HBD 3, PSA 61.9, QED 0.29
Compound (SMILES): CC1(O)OC(=O)C(Oc2ccc(F)c(F)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: FQAOARDGZGUJND-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory of human Prostaglandin G/H synthase 2 expressed in CHO cells.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 396.37, ALogP 2.42, HBA 6, HBD 1, PSA 89.9, QED 0.8
Compound (SMILES): CC1(O)OC(=O)C(c2ccc(O)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: UFEHNDVGKQMOPO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory of human Prostaglandin G/H synthase 2 expressed in CHO cells.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 360.39, ALogP 1.97, HBA 6, HBD 2, PSA 100.9, QED 0.81
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: JXCARHJPSZBVFH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 429.29, ALogP 2.71, HBA 5, HBD 2, PSA 95.94, QED 0.56
Compound (SMILES): CSc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)C(C)(O)OC2=O)cc1
InChIKey: QSIMEXGETHTWEY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory of human Prostaglandin G/H synthase 2 expressed in CHO cells.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 390.48, ALogP 2.99, HBA 6, HBD 1, PSA 80.67, QED 0.64
Compound (SMILES): Cc1c(C)c2ccc(OS(=O)(=O)c3ccc(Br)cc3)cc2oc1=O
InChIKey: ZVQFPUKSTUBFDJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory against monoamine oxidase A (MAO-A) in rat brain homogenate.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 409.26, ALogP 3.94, HBA 5, HBD 0, PSA 73.58, QED 0.48
Compound (SMILES): CCCCCCC(C(C)O)n1cnc2c(N)nccc21
InChIKey: DAWSASDELFSMFB-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: In vitro inhibition of adenosine deaminase isolated from calf intestine.
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 276.38, ALogP 2.91, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1cc(OC)c(O)cc1I)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: IITCVPTZKLXSKQ-WLDYDBGISA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of [3H]RTX binding to human Vanilloid receptor subtype 1 expressed in HEK293 cells
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 754.61, ALogP 5.35, HBA 9, HBD 2, PSA 120.75, QED 0.21
Compound (SMILES): c1ccc2sc(C3(N4CCCCC4)CCCCCC3)cc2c1
InChIKey: PMEQNNNPLFEUII-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]cocaine binding to rat forebrain dopamine receptor
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 313.51, ALogP 5.94, HBA 2, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): c1ccc2sc(C3(N4CCCC4)CCCCCC3)cc2c1
InChIKey: HZVAQEFQPWEONV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]cocaine binding to rat forebrain dopamine receptor
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 299.48, ALogP 5.55, HBA 2, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): c1ccc2sc(C3(N4CCCCCC4)CCCC3)cc2c1
InChIKey: XZXHOFZYYWGLCJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]cocaine binding to rat forebrain dopamine receptor
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 299.48, ALogP 5.55, HBA 2, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): c1ccc2sc(COc3ccc(OCCCc4nnn[nH]4)cc3)nc2c1
InChIKey: WDPPBFVYYDSIJZ-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]LTD4 (0.2 nM)
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 367.43, ALogP 3.4, HBA 7, HBD 1, PSA 85.81, QED 0.48
Compound (SMILES): O=C(NCCCNC(=O)c1ccc2cc(O)c(O)cc2c1)c1ccc2cc(O)c(O)cc2c1
InChIKey: ALWHTIREUNWMMD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated 3'-processing
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 446.46, ALogP 3.37, HBA 6, HBD 6, PSA 139.12, QED 0.2
Compound (SMILES): c1ccc2nc(COc3ccc(CCc4nnn[nH]4)cc3)ccc2c1
InChIKey: IIHHSWYDPCUBAX-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]LTD4 (0.2 nM)
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 331.38, ALogP 3.11, HBA 5, HBD 1, PSA 76.58, QED 0.59
Compound (SMILES): CC1(O)OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: YHNIVIBBBLJCNF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory of human Prostaglandin G/H synthase 2 expressed in CHO cells.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 362.38, ALogP 2.41, HBA 5, HBD 1, PSA 80.67, QED 0.85
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: IHKCSGLIRGMLDE-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 471.37, ALogP 3.88, HBA 5, HBD 2, PSA 95.94, QED 0.35
Compound (SMILES): NCC(O)/C1=C/CC/C=C\CC1
InChIKey: PZFXHRKJENHBSF-UYIJSCIWSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibitory activity against phenylethanolamine N-methyl-transferase
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 167.25, ALogP 1.36, HBA 2, HBD 2, PSA 46.25, QED 0.61
Compound (SMILES): CCCCC#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: UFJYSWCFYDZPKS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 509.42, ALogP 4.27, HBA 5, HBD 2, PSA 95.94, QED 0.24
Compound (SMILES): COc1ccc(CC(C)N)cc1OC
InChIKey: KAZPHAGSWZTKDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Affinity against 5-hydroxytryptamine 2B receptor in the isolated rat stomach fundus
Measurement: Kd = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 195.26, ALogP 1.59, HBA 3, HBD 1, PSA 44.48, QED 0.79
Compound (SMILES): c1ccc2sc(C3(N4CCCCCC4)CCCCCC3)cc2c1
InChIKey: SHYAOKYYAHMSCY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]cocaine binding to rat forebrain dopamine receptor
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 327.54, ALogP 6.33, HBA 2, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): O=C(O)CCCOc1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: MYSHIWFTLJUGST-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]LTD4 (0.2 nM)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 337.38, ALogP 4.06, HBA 4, HBD 1, PSA 68.65, QED 0.63
Compound (SMILES): c1ccc2nc(CSc3ccc(OCCCc4nnn[nH]4)cc3)ccc2c1
InChIKey: GYVDSWAEYLAXKJ-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]LTD4 (0.2 nM)
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 377.47, ALogP 4.05, HBA 6, HBD 1, PSA 76.58, QED 0.37
Compound (SMILES): c1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: MARJKKBMAPXHAK-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]LTD4 (0.2 nM)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 235.29, ALogP 3.81, HBA 2, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): O=C(O)c1ccc2cc(O)c(O)cc2c1
InChIKey: NEEWJIPREFDATB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated 3'-processing
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 204.18, ALogP 1.95, HBA 3, HBD 3, PSA 77.76, QED 0.62
Compound (SMILES): c1ccc2nc(COc3ccc(Cc4nnn[nH]4)cc3)ccc2c1
InChIKey: XFZHNLAPVOHWLM-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]LTD4 (0.2 nM)
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 317.35, ALogP 2.92, HBA 5, HBD 1, PSA 76.58, QED 0.61
Compound (SMILES): c1cc(OCc2ccc3ccccc3n2)cc(-c2nn[nH]n2)c1
InChIKey: ASTFJODCVHJWJI-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]LTD4 (0.2 nM)
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 303.32, ALogP 2.99, HBA 5, HBD 1, PSA 76.58, QED 0.63
Compound (SMILES): Nc1nc(O)c2nc(O)n(C3OC(CO)C(O)C3O)c2n1
InChIKey: FPGSEBKFEJEOSA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.24, ALogP -2.57, HBA 11, HBD 6, PSA 180, QED 0.34
Compound (SMILES): COc1cc(OC)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1
InChIKey: ALGDHWVALRSLBT-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01062
Assay: Inhibition of rat brain particulate cGMP phosphodiesterase
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 372.37, ALogP 3.5, HBA 7, HBD 0, PSA 76.36, QED 0.66
Compound (SMILES): Oc1nc(-c2ccc(F)cc2)nc2ccccc12
InChIKey: IXMXCFSRQIHRHB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from Sprague-Dawley rat whole brain membrane A1AR by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 240.24, ALogP 3.14, HBA 3, HBD 1, PSA 46.01, QED 0.71
Compound (SMILES): O=C(O)c1ccc2c(O)c(O)ccc2c1
InChIKey: ICGAFQWZWKIUMN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated 3'-processing
Measurement: IC50 = 53300 nM (pChEMBL 4.269999980926514)
Descriptors: MW 204.18, ALogP 1.95, HBA 3, HBD 3, PSA 77.76, QED 0.62
Compound (SMILES): O=C(NCCCNC(=O)c1ccc2c(O)c(O)ccc2c1)c1ccc2c(O)c(O)ccc2c1
InChIKey: BQROATPHCLGYEJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated 3'-processing
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 446.46, ALogP 3.37, HBA 6, HBD 6, PSA 139.12, QED 0.2
Compound (SMILES): Cc1cc(OCc2ccc3ccccc3n2)ccc1OCCCc1nnn[nH]1
InChIKey: GTHFHADQTUOWAA-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]LTD4 (0.2 nM)
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 375.43, ALogP 3.65, HBA 6, HBD 1, PSA 85.81, QED 0.47
Compound (SMILES): COc1ccc(-c2nc(N3CCN(C)CC3)sc2-c2ccc(OC)cc2)cc1
InChIKey: ZIBPFPDJVNOBOW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 395.53, ALogP 4.25, HBA 6, HBD 0, PSA 37.83, QED 0.65
Compound (SMILES): COc1ccc(Cc2oc3c(Cl)cc(CCC(=O)O)c(O)c3c2C)cc1
InChIKey: SEFPUCATDWALSF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Concentration required for 50 % inhibition of leukotriene B4 production in human PMN compared with controls in the absence of compound
Measurement: IC50 = 2134 nM (pChEMBL 5.670000076293945)
Descriptors: MW 374.82, ALogP 4.72, HBA 4, HBD 2, PSA 79.9, QED 0.65
Compound (SMILES): COc1ccc(Cc2oc3cccc(O)c3c2C)cc1
InChIKey: LYKVNPSSJWCYFQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Concentration required for 50 % inhibition of leukotriene B4 production in human PMN compared with controls in the absence of compound
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 268.31, ALogP 4.05, HBA 3, HBD 1, PSA 42.6, QED 0.78
Compound (SMILES): c1ccc2nc(N3CCNCC3)ccc2c1
InChIKey: XRXDAJYKGWNHTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: The compound was tested for the binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 213.28, ALogP 1.64, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): c1ccc(OCc2ccc3ccccc3n2)c(OCCCc2nnn[nH]2)c1
InChIKey: JKOZRYDIVATYIK-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]LTD4 (0.2 nM)
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 361.41, ALogP 3.34, HBA 6, HBD 1, PSA 85.81, QED 0.48
Compound (SMILES): C=CC(C)(C)c1[nH]c2ccccc2c1C1=C(O)C(O)=C(c2c[nH]c3c(CC=C(C)C)cccc23)C(=O)C1=O
InChIKey: SIKWFCDZEGRWDB-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Activation of human insulin receptor tyrosine kinase (IRTK)
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 506.6, ALogP 7.01, HBA 4, HBD 4, PSA 106.18, QED 0.13
Compound (SMILES): COc1ccccc1CNCCCCCCNCCSSCCNCCCCCCNCc1ccccc1OC
InChIKey: IIWOUNLDWKZMQI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (AChE) of human erythrocytes
Measurement: IC50 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 590.94, ALogP 6.26, HBA 8, HBD 4, PSA 66.58, QED 0.07
Compound (SMILES): c1ccc2nc(COCc3ccc(OCCCc4nnn[nH]4)cc3)ccc2c1
InChIKey: ZTEWZFDROJQEER-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]LTD4 (0.2 nM)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 375.43, ALogP 3.48, HBA 6, HBD 1, PSA 85.81, QED 0.45
Compound (SMILES): O=C(CCCOc1ccc(OCc2ccc3ccccc3n2)cc1)NS(=O)(=O)c1ccccc1
InChIKey: CLXLXWOOKSJSED-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]LTD4 (0.2 nM)
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 476.55, ALogP 4.48, HBA 6, HBD 1, PSA 94.59, QED 0.34
Compound (SMILES): C=CCc1cc(Cl)c2oc(Cc3ccc(OC)cc3)c(C)c2c1O
InChIKey: NIEQFCKDVGTXAV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Concentration required for 50 % inhibition of leukotriene B4 production in human PMN compared with controls in the absence of compound
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 342.82, ALogP 5.43, HBA 3, HBD 1, PSA 42.6, QED 0.63
Compound (SMILES): NCC(O)C1CCCCCC1
InChIKey: HIFYHYAWZPDTFZ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibitory activity against phenylethanolamine N-methyl-transferase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 157.26, ALogP 1.28, HBA 2, HBD 2, PSA 46.25, QED 0.59
Compound (SMILES): NCC(O)/C1=C/CCCCCC1
InChIKey: KWBPAVXOXCJZKV-RMKNXTFCSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibitory activity against phenylethanolamine N-methyl-transferase
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 169.27, ALogP 1.59, HBA 2, HBD 2, PSA 46.25, QED 0.62
Compound (SMILES): CC(C)CCCc1nc2c([nH]1)N1C[C@@H](C(C)C)N=C1N(C)C2=O
InChIKey: KKECCKBNNBKYMQ-LBPRGKRZSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Bos taurus
UniProt: P14100
Assay: Optimum inhibitory concentration required to inhibit c-GMP specific phosphodiesterase 1 (PDE1) of bovine aorta
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 317.44, ALogP 2.67, HBA 4, HBD 1, PSA 64.59, QED 0.91
Compound (SMILES): O=CC1CCCCCCCCCC1
InChIKey: QXFKYWUVOXBSFV-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibitory activity against phenylethanolamine N-methyl-transferase
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 182.31, ALogP 3.72, HBA 1, HBD 0, PSA 17.07, QED 0.56
Compound (SMILES): Cc1nc2ccccn2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1
InChIKey: HXCNRYXBZNHDNE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.46, ALogP 3.28, HBA 5, HBD 0, PSA 54.68, QED 0.62
Compound (SMILES): COC(=O)c1ccc2c(O)c(O)ccc2c1
InChIKey: OHWJXNLECYLABW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibitory activity against HIV-1 integrase.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 218.21, ALogP 2.04, HBA 4, HBD 2, PSA 66.76, QED 0.57
Compound (SMILES): c1cc(OCCCCc2nnn[nH]2)cc(OCc2ccc3ccccc3n2)c1
InChIKey: JRLYDKCKUUVXLK-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]LTD4 (0.2 nM)
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 375.43, ALogP 3.73, HBA 6, HBD 1, PSA 85.81, QED 0.45
Compound (SMILES): O=C(O)CCCOc1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: HYTBIVFDTLBKQS-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]LTD4 (0.2 nM)
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 337.38, ALogP 4.06, HBA 4, HBD 1, PSA 68.65, QED 0.63
Compound (SMILES): CCOC(=O)CCCOc1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: PCHDHTCCCIZCGS-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]LTD4 (0.2 nM)
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 365.43, ALogP 4.54, HBA 5, HBD 0, PSA 57.65, QED 0.41
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCC)C(=O)N1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RJGYFDISIBJKFO-FHYJZJLOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of 0.2 nM [3H]pCCK-8 from guinea pig brain membranes
Measurement: Ki = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 1194.4
Compound (SMILES): NCCc1c[nH]c2ccc(C(N)=O)cc12
InChIKey: WKZLNEWVIAGNAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Agonist activity at human 5HT7 receptor expressed in CHO-K1 cells by calcium 4 dye based FLIPR assay
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 203.25, ALogP 0.77, HBA 2, HBD 3, PSA 84.9, QED 0.69
Compound (SMILES): CC(C)CCCc1nc2c([nH]1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O
InChIKey: TWYYFEMUHKNXSP-NEPJUHHUSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Bos taurus
UniProt: P14100
Assay: Optimum inhibitory concentration required to inhibit c-GMP specific phosphodiesterase 1 (PDE1) of bovine aorta
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 315.42, ALogP 2.57, HBA 4, HBD 1, PSA 64.59, QED 0.93