lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC(N2CCc3cc(NC(=N)c4cccs4)ccc32)C1.Cl.Cl
InChIKey: JCBGXMPWEPEUCR-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of [3H]-larginine to [3H]-L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 326.47, ALogP 3.25, HBA 4, HBD 2, PSA 42.36, QED 0.67
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCN2C1CCN(CCO)CC1)c1cccs1
InChIKey: WCLIGSPRWVGSCK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of recombinant human eNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of [3H]-larginine to [3H]-L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 39300 nM (pChEMBL 4.409999847412109)
Descriptors: MW 370.52, ALogP 3, HBA 5, HBD 3, PSA 62.59, QED 0.56
Compound (SMILES): CC(C)n1nc(C(=O)NCC2CCN(CCN3CCOCC3)CC2)c2ccccc21.Cl.Cl
InChIKey: FBJBOIWNNPBFCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H](1-(2-(methylsulfonamido)ethyl)piperidin-4-yl)methyl 1-methyl-1H-indole-3-carboxylate from human 5HT4R expressed in HEK293 cells
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 413.57, ALogP 2.39, HBA 6, HBD 1, PSA 62.63, QED 0.76
Compound (SMILES): Cl.Cl.O=C(Nc1ccccc1)[C@H]1N(CC2CC2)[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: PXNKQTUHMXGJKC-JIXNVYISSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 527.67, ALogP 3.43, HBA 6, HBD 3, PSA 85.27, QED 0.53
Compound (SMILES): CN1CCN(Cc2cccc3c(=O)c4ccc(Cl)cc4oc23)CC1.Cl.Cl.Cl
InChIKey: IUNJSGVQORFLRX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 19460 nM (pChEMBL 4.710000038146973)
Descriptors: MW 342.83, ALogP 3.35, HBA 4, HBD 0, PSA 36.69, QED 0.67
Compound (SMILES): Cl.Cl.Fc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1
InChIKey: YSMQQLVNLUHFDX-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO-2 in Sprague-Dawley rat brain microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 309.39, ALogP 3.82, HBA 3, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): Cl.Cl.Ic1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1
InChIKey: NGCCSCUYKYHSAU-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO-2 in Sprague-Dawley rat brain microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 417.29, ALogP 4.29, HBA 3, HBD 0, PSA 21.06, QED 0.59
Compound (SMILES): Cl.Cl.FC(F)(F)c1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1
InChIKey: ZUTTXGUYASHOAG-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO-2 in Sprague-Dawley rat brain microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 359.39, ALogP 4.7, HBA 3, HBD 0, PSA 21.06, QED 0.67
Compound (SMILES): Brc1ccccc1Cn1c(CN2CCCC2)nc2ccccc21.Cl.Cl
InChIKey: XRCSBTYTEWLCTB-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO-2 in Sprague-Dawley rat brain microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 370.29, ALogP 4.44, HBA 3, HBD 0, PSA 21.06, QED 0.68
Compound (SMILES): Cc1ccccc1Cn1c(CN2CCCC2)nc2ccccc21.Cl.Cl
InChIKey: KBVUQRIHXKOWIE-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO-2 in Sprague-Dawley rat brain microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 305.42, ALogP 3.99, HBA 3, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): Cl.Cl.Cl.Cl.Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1Cl
InChIKey: IRUDDOWCFJZBFY-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO-2 in Sprague-Dawley rat brain microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 360.29, ALogP 4.99, HBA 3, HBD 0, PSA 21.06, QED 0.65
Compound (SMILES): Cl.Cl.Cn1c(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)ccc1C(=N)N
InChIKey: JTYFPKAGHUQBGO-QFZUCXBQSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against trypsin
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 458.56, ALogP 0.71, HBA 6, HBD 5, PSA 153.54, QED 0.2
Compound (SMILES): CNc1nc2c(C)c(Cc3cccnc3)c(O)c(C)c2s1.Cl.Cl
InChIKey: PVKJYTJXTBUGEU-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Inhibitory activity against the production of thromboxane B2 (TXB2) in glycogen-induced peritoneal cells of rat
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 299.4, ALogP 3.65, HBA 5, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): CCCCCCCCCCCCCN1CCC(C2CCNCC2)CC1.Cl.Cl
InChIKey: MFYKDZRNHYCNQI-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P08754
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha i3
Measurement: EC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 350.64, ALogP 6.01, HBA 2, HBD 1, PSA 15.27, QED 0.41
Compound (SMILES): Cl.Cl.Fc1ccc(C(OCCN2CCN(C/C=C/c3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: ZBSZWEYIIGLGSX-RDRKJGRWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 448.56, ALogP 5.4, HBA 3, HBD 0, PSA 15.71, QED 0.44
Compound (SMILES): CCCCCCCCCCCCCN1CCC(C2CCN(C)CC2)CC1.Cl.Cl
InChIKey: MMGPTGGGKSOPOA-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P08754
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha i3
Measurement: EC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 364.66, ALogP 6.35, HBA 2, HBD 0, PSA 6.48, QED 0.35
Compound (SMILES): Cc1nc(CNC(=O)C(N)Cc2ccc(O)cc2)c(=O)[nH]c1CNC(=O)C(N)Cc1ccc(O)cc1.Cl.Cl
InChIKey: ZDVALHDIGMGSHZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was tested for binding affinity towards opioid receptor delta 1 by displacing [3H]DPDPE radioligand in rat brain P2 synaptosomes membranes.
Measurement: Ki = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 494.55, ALogP -0.14, HBA 8, HBD 7, PSA 196.45, QED 0.2
Compound (SMILES): Cl.Cl.Fc1cccc(-c2cncc(C3CC4CCC3N4)c2)c1
InChIKey: CWVGLTYEARRNLD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]iodoMLA from alpha-7 nAChR in rat cerebral cortex
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 268.33, ALogP 3.5, HBA 2, HBD 1, PSA 24.92, QED 0.9
Compound (SMILES): Cl.Cl.Cl.Cl.O=C(NCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)OCCC3
InChIKey: MXLJUEZGDWPRHU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE by Ellman's method
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 681.71, ALogP 10.14, HBA 5, HBD 2, PSA 76.14, QED 0.13
Compound (SMILES): Cl.Cl.Cl.Cl.O=C(NCCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)OCCC3
InChIKey: DYRRIBRZIGXKAA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE by Ellman's method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 695.73, ALogP 10.53, HBA 5, HBD 2, PSA 76.14, QED 0.12
Compound (SMILES): Cl.Cl.Cl.Cl.O=C(NCCCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)OCCC3
InChIKey: HWVGMKKHHXCEGV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE by Ellman's method
Measurement: IC50 = 93.7 nM (pChEMBL 7.03000020980835)
Descriptors: MW 709.76, ALogP 10.92, HBA 5, HBD 2, PSA 76.14, QED 0.11
Compound (SMILES): Cl.Cl.Oc1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: PIMOICSETZXOCN-DRJPZDRJSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.26, ALogP 0.44, HBA 4, HBD 2, PSA 48.39, QED 0.7
Compound (SMILES): Cc1ccc2ccc(CNCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c(O)c2n1.Cl.Cl
InChIKey: HZCIMTALIJFCSQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's reaction
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 496.7, ALogP 7.22, HBA 5, HBD 3, PSA 70.07, QED 0.18
Compound (SMILES): CN1C2C=C(c3cccnc3)CC1CC2.Cl.Cl
InChIKey: IBUANDWSNWOQIC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Mus musculus
UniProt: P49582
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in C57BL/6J mouse hippocampal membrane
Measurement: Ki = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 200.28, ALogP 2.33, HBA 2, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): CCCc1nc(CC(C)(C)C)c(CN)c(-c2ccc(C)cc2)c1C(=O)O.Cl.Cl
InChIKey: ZFIFJZLQHGQNLD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPB1
Assay: Inhibition of rat kidney DPP2 after 60 mins
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 354.49, ALogP 4.76, HBA 3, HBD 2, PSA 76.21, QED 0.78
Compound (SMILES): Cl.Cl.N[C@@H](CC(=O)N1C[C@H]2C[C@@H]1CN2C(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)N1Cc2ccccc2C1
InChIKey: BBOIIOWEPVDKNR-ZRTVKXBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 516.59, ALogP 3.6, HBA 4, HBD 1, PSA 69.88, QED 0.54
Compound (SMILES): Cl.Cl.O=c1c2cnc3ccccc3c2ncn1CCCCN1CCN(c2ccccc2F)CC1
InChIKey: HNCCJROCHYNDND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 431.52, ALogP 3.69, HBA 6, HBD 0, PSA 54.26, QED 0.34
Compound (SMILES): Cc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2C(=O)O)cc1.Cl.Cl
InChIKey: VUDWQIPOFOMFFQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPB1
Assay: Inhibition of rat kidney DPP2 after 60 mins
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 312.41, ALogP 3.72, HBA 3, HBD 2, PSA 76.21, QED 0.88
Compound (SMILES): Cc1c(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3Cl)CC2)nc(-c2ccccc2)n1-c1ccc(F)cc1.Cl.Cl.Cl.Cl
InChIKey: BKWLOABPBICULI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 582.51, ALogP 5.21, HBA 6, HBD 2, PSA 73.63, QED 0.3
Compound (SMILES): Cc1cccc(N2CCN(CC(O)CNC(=O)c3nc(C)n(-c4ccc5c(c4)OCCO5)c3C)CC2)c1C.Cl.Cl
InChIKey: VJBXPFKNFQRVPS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 609.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 519.65, ALogP 2.79, HBA 8, HBD 2, PSA 92.09, QED 0.5
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)nc(-c2ccccc2)n1-c1ccccc1F.Cl.Cl.Cl.Cl
InChIKey: SMDCFOFHHKIHOL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 566.51, ALogP 6.24, HBA 5, HBD 1, PSA 53.4, QED 0.26
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cn1-c1ccc(Cl)cc1.Cl.Cl.Cl.Cl.Cl
InChIKey: FTGOEZGULLSYCF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 70.9 nM (pChEMBL 7.150000095367432)
Descriptors: MW 534.92, ALogP 5.73, HBA 5, HBD 1, PSA 53.4, QED 0.36
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CCCNC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)c2Cn2cncn2)CC1.Cl.Cl.Cl
InChIKey: WVTAOBVWAHTAMN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 1368 nM (pChEMBL 5.860000133514404)
Descriptors: MW 595.15, ALogP 5.08, HBA 8, HBD 1, PSA 84.11, QED 0.23
Compound (SMILES): CCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccc2c(c1)OCCO2.Cl.Cl
InChIKey: NCJAGHZGWIFIGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 547.7, ALogP 3.43, HBA 8, HBD 2, PSA 92.09, QED 0.42
Compound (SMILES): COc1ccccc1-n1c(C)nc(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3Cl)CC2)c1C.Cl.Cl.Cl.Cl
InChIKey: XFQCUMCROPJRDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 76.6 nM (pChEMBL 7.119999885559082)
Descriptors: MW 532.47, ALogP 3.72, HBA 7, HBD 2, PSA 82.86, QED 0.46
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CCCNC(=O)c2nc(C)n(CC(C)C)c2C)CC1.Cl.Cl.Cl
InChIKey: SWKGPRHMAJRBND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 2221 nM (pChEMBL 5.650000095367432)
Descriptors: MW 446.04, ALogP 4.06, HBA 5, HBD 1, PSA 53.4, QED 0.62
Compound (SMILES): CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC.Cl.Cl
InChIKey: CHLPUMOYKYJFFH-PFNYCKIMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Competitive inhibition of HDAC1 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 358.49, ALogP 3.24, HBA 5, HBD 2, PSA 70.39, QED 0.39
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(C)n(-c4ccc(Cl)cc4)c3C)CC2)c1C.Cl.Cl.Cl
InChIKey: WTHLTXBIFADIQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 480.06, ALogP 4.7, HBA 5, HBD 1, PSA 53.4, QED 0.5
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3C)CC2)cn1-c1ccc(Cl)cc1.Cl.Cl.Cl.Cl
InChIKey: XEUSTIMXMIWHQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 514.5, ALogP 5.38, HBA 5, HBD 1, PSA 53.4, QED 0.39
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(C)n(-c4ccc5c(c4)OCCO5)c3C)CC2)c1C.Cl.Cl
InChIKey: RBEWBQVBFXYCLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 3996 nM (pChEMBL 5.400000095367432)
Descriptors: MW 503.65, ALogP 3.82, HBA 7, HBD 1, PSA 71.86, QED 0.49
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(ccn2C2CN3CCC2CC3)c1)c1cccs1
InChIKey: JESSVVSHXTYING-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline by radiometric method
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 350.49, ALogP 4.41, HBA 4, HBD 2, PSA 44.05, QED 0.54
Compound (SMILES): CN1CCC(c2c[nH]c3cc(NC(=N)c4cccs4)ccc23)CC1.Cl.Cl
InChIKey: CJKZHLLDNYPKMW-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in Sf9 cells assessed as inhibition of conversion of [3H]-L-arginine to [3H]-L-citrulline after 45 mins by liquid scintillation counting
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 338.48, ALogP 4.48, HBA 3, HBD 3, PSA 54.91, QED 0.49
Compound (SMILES): COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.Cl.Cl
InChIKey: AVTRGAPFNJEOTQ-FFUVTKDNSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: PDSP Secondary Binding target: HRH1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 208.55 nM (pChEMBL 6.679999828338623)
Descriptors: MW 380.41, ALogP 4.18, HBA 4, HBD 2, PSA 42.52, QED 0.79
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(NC(=S)NC(=O)c4ccccc4)cc23)CC1.Cl.Cl
InChIKey: FGJMPZAJAYIHEI-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 390.51, ALogP 4.01, HBA 3, HBD 3, PSA 60.16, QED 0.59
Compound (SMILES): CSC(=N)Nc1ccc2[nH]cc(C3=CCN(C)CC3)c2c1.Cl.Cl
InChIKey: CINUDKWNXFXLOI-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline
Measurement: IC50 = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 300.43, ALogP 3.2, HBA 3, HBD 2, PSA 57.41, QED 0.66
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCNc4c5c(nc6ccccc46)CCCC5)c3C(C1)C2.Cl.Cl.Cl
InChIKey: ATQFEISZXNXEOD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 579.23, ALogP 9.79, HBA 4, HBD 2, PSA 49.84, QED 0.15
Compound (SMILES): CCOc1ccc(Cc2nc3cc(NC(=N)c4cccs4)ccc3n2C2CCN(C)CC2)cc1.Cl.Cl
InChIKey: QATGVQIXOCXROG-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 473.65, ALogP 5.79, HBA 6, HBD 2, PSA 66.17, QED 0.26
Compound (SMILES): CNCCCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: JXLSISFXQPNFIJ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in Sf9 cells assessed as reduction in conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins by radiometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.49, ALogP 3.55, HBA 4, HBD 3, PSA 51.15, QED 0.43
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCN2CCN1CCCC1)c1cccs1
InChIKey: CVYOYUCJVPBKAY-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of recombinant human eNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of [3H]-larginine to [3H]-L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 340.5, ALogP 3.64, HBA 4, HBD 2, PSA 42.36, QED 0.64
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCN2CCNCCO)c1cccs1
InChIKey: CDPDPFMPOYHUMB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of [3H]-larginine to [3H]-L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 330.46, ALogP 2.13, HBA 5, HBD 4, PSA 71.38, QED 0.36
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@H](C)c1ccccc1)C1CCCCC1.Cl.Cl
InChIKey: FRKKUDOGGYDGNW-OCLLBFKNSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of human recombinant N-terminal His-tagged XIAP protein BIR3 domain (252 to 356 amino acid residues) using biotinylated-Smac as substrate after overnight incubation by HTRF assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 497.68, ALogP 2.21, HBA 5, HBD 3, PSA 93.78, QED 0.51
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1.Cl.Cl
InChIKey: DTAJOKJMQQXNLW-ZBKQPPEHSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of human recombinant N-terminal His-tagged XIAP protein BIR3 domain (252 to 356 amino acid residues) using biotinylated-Smac as substrate after overnight incubation by HTRF assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 523.72, ALogP 2.53, HBA 5, HBD 3, PSA 93.78, QED 0.51
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCC(F)(F)c2ccccc21)C1CCCCC1.Cl.Cl
InChIKey: ZELBNFDEJHTGRZ-HYHIPUPTSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of human recombinant N-terminal His-tagged XIAP protein BIR3 domain (252 to 356 amino acid residues) using biotinylated-Smac as substrate after overnight incubation by HTRF assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 559.7, ALogP 3.08, HBA 5, HBD 3, PSA 93.78, QED 0.48
Compound (SMILES): Cl.Cl.O=C(C[C@@H]1N[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@]12CCN(CC1CC1)[C@@H]3C5)NCc1ccccc1
InChIKey: CUTWWQXZKYKZEW-QOHWINSXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 501.63, ALogP 2.37, HBA 6, HBD 4, PSA 94.06, QED 0.49
Compound (SMILES): Cl.Cl.O=C(Nc1ccccc1)[C@@H]1N(CC2CC2)[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: PXNKQTUHMXGJKC-KCWVGBCBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 52.9 nM (pChEMBL 7.28000020980835)
Descriptors: MW 527.67, ALogP 3.43, HBA 6, HBD 3, PSA 85.27, QED 0.53
Compound (SMILES): Cl.Cl.O=C(C[C@@H]1N(CC2CC2)[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@]12CCN(CC1CC1)[C@@H]3C5)Nc1ccccc1
InChIKey: KQINXQWUNKLONE-WDAWBFHJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 541.69, ALogP 3.82, HBA 6, HBD 3, PSA 85.27, QED 0.49
Compound (SMILES): Cl.Cl.O=C(Nc1ccccc1)[C@@H]1N(Cc2ccccc2)[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: AKAMZPLWYUFWFA-TYLFJNAPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain devoid of cerebellum
Measurement: Ki = 243.7 nM (pChEMBL 6.610000133514404)
Descriptors: MW 563.7, ALogP 4.22, HBA 6, HBD 3, PSA 85.27, QED 0.42
Compound (SMILES): COc1ccc2c(=O)c3cc(CN4CCN(C)CC4)ccc3oc2c1.Cl.Cl
InChIKey: ZDOHKTXDEFPYDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 338.41, ALogP 2.7, HBA 5, HBD 0, PSA 45.92, QED 0.69
Compound (SMILES): COc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1.Cl.Cl
InChIKey: VFFFSQJVBOYWQE-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO-2 in Sprague-Dawley rat brain microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 321.42, ALogP 3.69, HBA 4, HBD 0, PSA 30.29, QED 0.72
Compound (SMILES): Cl.Cl.Cl.Cl.Clc1cccc(Cn2c(CN3CCCC3)nc3ccccc32)c1Cl
InChIKey: CLENGRXBUJBXSO-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO-2 in Sprague-Dawley rat brain microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 360.29, ALogP 4.99, HBA 3, HBD 0, PSA 21.06, QED 0.65
Compound (SMILES): Cl.Cl.Cl.Cl.Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)c(Cl)c1
InChIKey: BMDWEPLZFCXKAC-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO-2 in Sprague-Dawley rat brain microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 360.29, ALogP 4.99, HBA 3, HBD 0, PSA 21.06, QED 0.65
Compound (SMILES): Cl.Cl.Cl.Cl.Clc1ccccc1CNC[C@H]1CC[C@H](CNCc2ccccc2Cl)CC1
InChIKey: XBLMBBUDMBKEOQ-ZCPXLSQTSA-N
Target: Delta(14)-sterol reductase (SINGLE PROTEIN), Zea mays
UniProt: B4FS76
Assay: Inhibition of Zea mays (maize) microsomal delta 8,14-steroid 14-reductase using delta 8,14-cholestadienol as substrate after 90 min by GC analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.39, ALogP 5.68, HBA 2, HBD 2, PSA 24.06, QED 0.61
Compound (SMILES): CCCN[C@H]1C[C@H]2C[C@@](c3cccc(O)c3)(C1)[C@H](C)CN2CCCc1ccccc1.Cl.Cl
InChIKey: LPOBQLQJMQSYLS-AUOFIJTBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 73.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 406.61, ALogP 5.14, HBA 3, HBD 2, PSA 35.5, QED 0.64
Compound (SMILES): Cl.Cl.N=C(Nc1cccc(CNCCc2cccc(F)c2)c1)c1cccs1
InChIKey: BSICGZYQGODNFP-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli using L-arginine as substrate assessed as NO production by hemoglobin capture assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 353.47, ALogP 4.66, HBA 3, HBD 3, PSA 47.91, QED 0.33
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)NCCc1nc(O)c(CCNC(=O)C(N)Cc2c(C)cc(O)cc2C)nc1C.Cl.Cl
InChIKey: NRIGZEQNWMHQHG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was tested for binding affinity towards opioid receptor delta 1 by displacing [3H]DPDPE radioligand in rat brain P2 synaptosomes membranes.
Measurement: Ki = 7.26 nM (pChEMBL 8.140000343322754)
Descriptors: MW 578.71, ALogP 1.59, HBA 9, HBD 7, PSA 196.71, QED 0.17
Compound (SMILES): Cl.Cl.O=C1C2C3C=CC(C3)C2S(=O)(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: AZJRUJZDRFCJFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to inhibit [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor of rat hippocampus and the value ranges from 12 to 17.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 483.56, ALogP 2.97, HBA 5, HBD 0, PSA 60.93, QED 0.46
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(N(CCOC)CCOC)cc(C)nc34)c2Cl)cc1.Cl.Cl.Cl.Cl
InChIKey: WFWNLQAZACBQEW-UOZIDRHDSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of specific binding of [3H]BK at 1 nM to human bradykinin receptor B2 expressed in CHO cells by 50%.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 722.67, ALogP 5.68, HBA 8, HBD 2, PSA 122.33, QED 0.14
Compound (SMILES): Cc1nc(CCCNC(=O)C(N)Cc2ccc(O)cc2)c(O)nc1CCCNC(=O)C(N)Cc1ccc(O)cc1.Cl.Cl
InChIKey: XZCKKRNUBGJNIE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was tested for binding affinity towards opioid receptor delta 1 by displacing [3H]DPDPE radioligand in rat brain P2 synaptosomes membranes.
Measurement: Ki = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 550.66, ALogP 1.14, HBA 9, HBD 7, PSA 196.71, QED 0.14
Compound (SMILES): Cl.Cl.NCP(=O)(O)CC[C@H](N)C(=O)O
InChIKey: MNFMFCIMPIAWKD-FHNDMYTFSA-N
Target: Glutamine synthetase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A9C5
Assay: Binding affinity towards glutamine synthetase
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 196.14, ALogP -1.02, HBA 4, HBD 4, PSA 126.64, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(-n5ccnc5)cc(C)nc34)c2Cl)cc1.Cl.Cl.Cl.Cl
InChIKey: GHJINNOSXOBIKA-GPZOHOMCSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: In vitro inhibitory activity towards human bradykinin receptor B2 expressed in CHO cells using [3H]BK (1.0 nM) as a radioligand
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 657.56, ALogP 5.77, HBA 7, HBD 2, PSA 118.45, QED 0.18
Compound (SMILES): Cl.Cl.Fc1ccc(CN[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)NC2)cc1
InChIKey: DSLSDIGWABEKHU-NILKIKDOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter in rat striatum by [3H]citalopram displacement.
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 374.5, ALogP 4.87, HBA 2, HBD 2, PSA 24.06, QED 0.64
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(N5CCCCCC5)cc(C)nc34)c2Cl)cc1.Cl.Cl.Cl.Cl
InChIKey: YRUJQLUPCIOYQL-ZFIHAFTNSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of specific binding of [3H]BK at 1 nM to human bradykinin receptor B2 expressed in CHO cells by 50%.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 688.66, ALogP 6.96, HBA 6, HBD 2, PSA 103.87, QED 0.17
Compound (SMILES): Cc1nc(CCNC(=O)C(N)Cc2ccc(O)cc2)c(=O)[nH]c1CCNC(=O)C(N)Cc1ccc(O)cc1.Cl.Cl
InChIKey: FKVQUATZHXEOLZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was tested for binding affinity towards opioid receptor delta 1 by displacing [3H]DPDPE radioligand in rat brain P2 synaptosomes membranes.
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 522.61, ALogP -0.05, HBA 8, HBD 7, PSA 196.45, QED 0.17
Compound (SMILES): Cc1cc(N2CCOCC2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(N5CCCC5=O)cc4)c3Cl)c2n1.Cl.Cl.Cl.Cl
InChIKey: FJKUVJWANXNBEP-VYYKFXENSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of specific binding of [3H]BK at 1 nM to human bradykinin receptor B2 expressed in CHO cells by 50%.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 702.64, ALogP 6.18, HBA 7, HBD 1, PSA 104.31, QED 0.2
Compound (SMILES): Cl.Cl.O=[N+]([O-])c1cccc(-c2cncc(C3CC4CCC3N4)c2)c1
InChIKey: XCIPVASYBHDOHJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]iodoMLA from alpha-7 nAChR in rat cerebral cortex
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 295.34, ALogP 3.26, HBA 4, HBD 1, PSA 68.06, QED 0.7
Compound (SMILES): COc1cncc(N2C[C@H]3CNC[C@H]3C2)c1.Cl.Cl
InChIKey: SVJQHYYJQQYSHU-BUQWBUBUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 219.29, ALogP 0.75, HBA 4, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): CCOc1cncc(N2C[C@H]3CNC[C@H]3C2)c1.Cl.Cl
InChIKey: LRLQDAYWQUHFDQ-HVNHDPPXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 233.31, ALogP 1.14, HBA 4, HBD 1, PSA 37.39, QED 0.85
Compound (SMILES): Cl.Cl.Cl.O=C(CCc1ccc2nc(-c3ccccc3)c3c(c2c1)OCCC3)NCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: FIJCAGTYAFDIAD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE by Ellman's method
Measurement: IC50 = 48.1 nM (pChEMBL 7.320000171661377)
Descriptors: MW 619.21, ALogP 8.25, HBA 5, HBD 2, PSA 76.14, QED 0.15
Compound (SMILES): Cl.Cl.Cl.Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](CSc3ccncc3)O2)cc1
InChIKey: LARXVPLDOCSOFZ-FVALKPOCSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of heme oxygenase-2 in Sprague-Dawley rat brain microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 415.95, ALogP 4.47, HBA 6, HBD 0, PSA 49.17, QED 0.51
Compound (SMILES): Cc1ccc(-c2c(CN)c(CC(C)(C)C)nc(Cc3ccccc3)c2C(=O)O)cc1.Cl.Cl
InChIKey: DHASCSWKIQZEIB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPB1
Assay: Inhibition of rat kidney DPP2 after 60 mins
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 402.54, ALogP 5.39, HBA 3, HBD 2, PSA 76.21, QED 0.58
Compound (SMILES): COc1ccc2ccccc2c1CN[C@@H]1CN[C@H](C(=O)N2Cc3ccccc3C2)C1.Cl.Cl
InChIKey: JCBPXVHHBDCRAX-KBVFCZPLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.51, ALogP 3.21, HBA 4, HBD 2, PSA 53.6, QED 0.69
Compound (SMILES): Cl.Cl.N[C@@H](CC(=O)N1CCN(Cc2ccc3ccccc3c2)CC1)C(=O)N1Cc2ccccc2C1
InChIKey: FXDKBBFGVVKDOA-WLOLSGMKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.56, ALogP 2.74, HBA 4, HBD 1, PSA 69.88, QED 0.66
Compound (SMILES): Cl.Cl.O=c1c2cnc3ccccc3c2ncn1CCCCN1CCN(c2ccccc2)CC1
InChIKey: HJGRZHXMHFRKTC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 413.53, ALogP 3.55, HBA 6, HBD 0, PSA 54.26, QED 0.36
Compound (SMILES): CCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccc(F)cc1.Cl.Cl.Cl.Cl
InChIKey: CXILCPZOTOWUEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 1509 nM (pChEMBL 5.820000171661377)
Descriptors: MW 548.49, ALogP 4.49, HBA 6, HBD 2, PSA 73.63, QED 0.41
Compound (SMILES): Cc1cccc(N2CCN(CC(O)CNC(=O)c3nc(-c4ccccc4)n(-c4ccc(F)cc4)c3C)CC2)c1C.Cl.Cl
InChIKey: SPADXPJNKDBNNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 184.6 nM (pChEMBL 6.730000019073486)
Descriptors: MW 541.67, ALogP 4.52, HBA 6, HBD 2, PSA 73.63, QED 0.34
Compound (SMILES): CCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3C)CC2)cn1-c1ccc(Cl)cc1.Cl.Cl.Cl.Cl
InChIKey: HGXGPKMUSUJSBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 953 nM (pChEMBL 6.019999980926514)
Descriptors: MW 530.5, ALogP 4.35, HBA 6, HBD 2, PSA 73.63, QED 0.43
Compound (SMILES): Cc1cccc(N2CCN(C[C@H](O)CNC(=O)c3nc(C)n(-c4ccccc4)c3C)CC2)c1C.Cl.Cl
InChIKey: ZEERPTKETJJYHM-PPLJNSMQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 461.61, ALogP 3.02, HBA 6, HBD 2, PSA 73.63, QED 0.57
Compound (SMILES): Cc1cccc(N2CCN(C[C@H](O)CNC(=O)c3nc(C)n(-c4ccccc4F)c3C)CC2)c1C.Cl.Cl
InChIKey: ODLFNFICONRURU-GJICFQLNSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 479.6, ALogP 3.16, HBA 6, HBD 2, PSA 73.63, QED 0.54
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)cn1-c1ccc(F)cc1.Cl.Cl
InChIKey: LPAHEXXZYWDDRX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 477.63, ALogP 4.52, HBA 5, HBD 1, PSA 53.4, QED 0.46
Compound (SMILES): Cc1cccc(N2CCN(C[C@@H](O)CNC(=O)c3nc(C)n(-c4ccccc4F)c3C)CC2)c1C.Cl.Cl
InChIKey: ODLFNFICONRURU-IKXQUJFKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 1031 nM (pChEMBL 5.989999771118164)
Descriptors: MW 479.6, ALogP 3.16, HBA 6, HBD 2, PSA 73.63, QED 0.54
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2ccn(CCCCn3ccnc3)c2c1)c1cccs1
InChIKey: VTXXRRKBMITMJG-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of recombinant human eNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 363.49, ALogP 4.42, HBA 5, HBD 1, PSA 61.13, QED 0.3
Compound (SMILES): COc1ccccc1-n1c(C)nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c1C.Cl.Cl
InChIKey: HEJMMJXWOXRXAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 475.64, ALogP 4.06, HBA 6, HBD 1, PSA 62.63, QED 0.5
Compound (SMILES): Cc1nc(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1F.Cl.Cl.Cl.Cl
InChIKey: WVAPBKRVGSEBBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 520.44, ALogP 3.85, HBA 6, HBD 2, PSA 73.63, QED 0.5
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccc2c(c1)OCCO2.Cl.Cl.Cl.Cl
InChIKey: VCZFGLQXQHGRMA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 572.54, ALogP 5.15, HBA 7, HBD 1, PSA 71.86, QED 0.36
Compound (SMILES): COc1ccc(-n2c(-c3ccccc3)nc(C(=O)NCC(O)CN3CCN(c4cccc(C)c4C)CC3)c2C)cc1.Cl.Cl
InChIKey: KEZOYKSAZRTJCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 553.71, ALogP 4.39, HBA 7, HBD 2, PSA 82.86, QED 0.32
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccccc1.Cl.Cl
InChIKey: OMWBMAVZKFUNAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 473.67, ALogP 4.69, HBA 5, HBD 1, PSA 53.4, QED 0.46
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CCCNC(=O)c2nc(C)n(-c3ccccc3Cl)c2C)CC1.Cl.Cl.Cl.Cl
InChIKey: DRBJQVSARVVSFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 500.47, ALogP 5.05, HBA 5, HBD 1, PSA 53.4, QED 0.46
Compound (SMILES): COc1cc(OC)cc(-n2c(C)nc(C(=O)NCCCN3CCN(c4cccc(C)c4C)CC3)c2C)c1.Cl.Cl
InChIKey: RVFJTARJNASOQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 505.66, ALogP 4.07, HBA 7, HBD 1, PSA 71.86, QED 0.44
Compound (SMILES): Cc1c(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3Cl)CC2)nc(-c2ccccc2)n1-c1ccccc1.Cl.Cl.Cl.Cl
InChIKey: ZXDXKRRJXWMGKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 564.52, ALogP 5.07, HBA 6, HBD 2, PSA 73.63, QED 0.31
Compound (SMILES): CCc1nc(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1.Cl.Cl.Cl.Cl
InChIKey: HCAYKYREUQDJKX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 486.45, ALogP 4.6, HBA 5, HBD 1, PSA 53.4, QED 0.53
Compound (SMILES): Cc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1.Cl.Cl.Cl.Cl
InChIKey: VXPNNEACONQTET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of 5HT6 receptor by competition binding assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 486.45, ALogP 4.74, HBA 5, HBD 1, PSA 53.4, QED 0.49
Compound (SMILES): CN1CCCC1CCn1ccc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: YWJUSXRUAHBENQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline by radiometric method
Measurement: IC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 352.51, ALogP 4.62, HBA 4, HBD 2, PSA 44.05, QED 0.52
Compound (SMILES): CN1CCC(c2c[nH]c3cc(NC(=N)c4cccs4)ccc23)C1.Cl.Cl
InChIKey: RTNBJOIWSBQDLZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in Sf9 cells assessed as inhibition of conversion of [3H]-L-arginine to [3H]-L-citrulline after 45 mins by liquid scintillation counting
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 324.45, ALogP 4.09, HBA 3, HBD 3, PSA 54.91, QED 0.5
Compound (SMILES): CN1CCC(N2CCCc3cc(NC(=N)c4cccs4)ccc32)C1.Cl.Cl
InChIKey: JJTRXOXMWNXARO-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 340.5, ALogP 3.64, HBA 4, HBD 2, PSA 42.36, QED 0.66
Compound (SMILES): CN1CCCC1CCN1C(=O)CCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: ADUWWEWQQFEZGM-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 68900 nM (pChEMBL 4.159999847412109)
Descriptors: MW 382.53, ALogP 3.95, HBA 4, HBD 2, PSA 59.43, QED 0.61
Compound (SMILES): CN1CCC[C@@H]1CCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: FDNWQXLEXJHDHG-JPKZNVRTSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 368.55, ALogP 4.42, HBA 4, HBD 2, PSA 42.36, QED 0.61