lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(ccn2CCCNC2CC2)c1)c1cccs1
InChIKey: MEIXQOGXHDPXRT-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 = 8720 nM (pChEMBL 5.059999942779541)
Descriptors: MW 338.48, ALogP 4.28, HBA 4, HBD 3, PSA 52.84, QED 0.34
Compound (SMILES): CN(C)CCn1ccc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: YUMZRDUDPZCMGD-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 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 312.44, ALogP 3.7, HBA 4, HBD 2, PSA 44.05, QED 0.56
Compound (SMILES): CN1CCC[C@H]1CCn1ccc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: YWJUSXRUAHBENQ-RMRYJAPISA-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 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 352.51, ALogP 4.62, HBA 4, HBD 2, PSA 44.05, QED 0.52
Compound (SMILES): CN(C)CCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: DXRIKERZCUUBEE-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 = 58700 nM (pChEMBL 4.230000019073486)
Descriptors: MW 328.49, ALogP 3.5, HBA 4, HBD 2, PSA 42.36, QED 0.65
Compound (SMILES): CCN(CC)CCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: VGEIYSOJXISZPU-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 = 64400 nM (pChEMBL 4.190000057220459)
Descriptors: MW 356.54, ALogP 4.28, HBA 4, HBD 2, PSA 42.36, QED 0.57
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCCN2CCCN1CCCC1)c1cccs1
InChIKey: LFUZFHPNVAAIJG-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 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 368.55, ALogP 4.42, HBA 4, HBD 2, PSA 42.36, QED 0.59
Compound (SMILES): CCCCCCCCCN[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1NCCCCCCCCC.Cl.Cl
InChIKey: VPYGDXYSDSDCCM-OPUMXUIRSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant beta-glucocerebrosidase assessed as 4-methyumbelliferone formation after 30 mins by spectrophotometric analysis at pH 5.2
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 430.67, ALogP 2.86, HBA 6, HBD 6, PSA 104.98, QED 0.19
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(CNC(=N)c4cccs4)cc23)CC1.Cl.Cl
InChIKey: MOCMFFAVENQNJE-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 = 64700 nM (pChEMBL 4.190000057220459)
Descriptors: MW 350.49, ALogP 3.85, HBA 3, HBD 2, PSA 57.41, QED 0.55
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=N)c4ccco4)cc23)CC1.Cl.Cl
InChIKey: NCSQKCGFJGFXEY-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 = 97400 nM (pChEMBL 4.010000228881836)
Descriptors: MW 322.41, ALogP 3.61, HBA 3, HBD 2, PSA 70.55, QED 0.57
Compound (SMILES): CN(C)CCN1CCCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: ZKJFRHZPOHGRIM-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in baculovirus infected insect sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 99100 nM (pChEMBL 4)
Descriptors: MW 342.51, ALogP 3.89, HBA 4, HBD 2, PSA 42.36, QED 0.64
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCN2C1CCNCC1)c1cccs1
InChIKey: HDNGVXJSXBNEAX-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 326.47, ALogP 3.3, HBA 4, HBD 3, PSA 51.15, QED 0.6
Compound (SMILES): Cl.Cl.O=C(Nc1ccccc1)[C@@H]1N[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: HAMGHYBKCRCASJ-BHQBEXKSSA-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 = 4.12 nM (pChEMBL 8.380000114440918)
Descriptors: MW 473.57, ALogP 2.31, HBA 6, HBD 4, PSA 94.06, QED 0.54
Compound (SMILES): COc1ccc(CC[C@@H]2CC[C@H](CCc3ccc(OC)c(OC)c3)N2C[C@@H](O)CO)cc1OC.Cl.Cl
InChIKey: FSPUEVDMPRFBFD-ZANHOTQJSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in Sprague-Dawley rat synaptic vesicle membranes after 30 mins by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 473.61, ALogP 3.47, HBA 7, HBD 2, PSA 80.62, QED 0.46
Compound (SMILES): Cl.Cl.c1ccc2[nH]c(CN3CCCC3)nc2c1
InChIKey: SOQXQCHCARUUDZ-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley rat spleen microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 201.27, ALogP 2.16, HBA 2, HBD 1, PSA 31.92, QED 0.81
Compound (SMILES): CSc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1.Cl.Cl
InChIKey: PZQDVOKCSJIDMR-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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 337.49, ALogP 4.4, HBA 4, HBD 0, PSA 21.06, QED 0.64
Compound (SMILES): Cl.Cl.O=[N+]([O-])c1cccc(Cn2c(CN3CCCC3)nc3ccccc32)c1
InChIKey: PTQTXKLYEOGHFV-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 336.39, ALogP 3.59, HBA 5, HBD 0, PSA 64.2, QED 0.53
Compound (SMILES): Cl.Cl.O=[N+]([O-])c1ccccc1Cn1c(CN2CCCC2)nc2ccccc21
InChIKey: HLJAIUCOJDBTMG-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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 336.39, ALogP 3.59, HBA 5, HBD 0, PSA 64.2, QED 0.53
Compound (SMILES): Cl.Cl.Cl.Cl.Clc1ccc(Cl)c(Cn2c(CN3CCCC3)nc3ccccc32)c1
InChIKey: BWEZKZCSPPSAAE-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 360.29, ALogP 4.99, HBA 3, HBD 0, PSA 21.06, QED 0.65
Compound (SMILES): Cl.Cl.Cl.Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1
InChIKey: QAIRKPPXZDHERV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 325.84, ALogP 4.33, HBA 3, HBD 0, PSA 21.06, QED 0.71
Compound (SMILES): Cl.Cl.Cl.Nc1ccc2ccc(CCNCCc3ccc(Cl)cc3)cc2n1
InChIKey: KVKVHXUTKIVABF-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 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 325.84, ALogP 3.85, HBA 3, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): Cl.Cl.Nc1ccc2ccc(CCNCCCc3cccc(F)c3)cc2n1
InChIKey: PBTKCCHMNHRFDH-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 = 31900 nM (pChEMBL 4.5)
Descriptors: MW 323.42, ALogP 3.72, HBA 3, HBD 2, PSA 50.94, QED 0.65
Compound (SMILES): CCCCCCCCCCCCCCCNCC1CCNCC1.Cl.Cl
InChIKey: BCVDHUISTVVKNS-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 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 324.6, ALogP 5.67, HBA 2, HBD 2, PSA 24.06, QED 0.36
Compound (SMILES): CCCCCCCCCCCCCCCN1CCC(N)CC1.Cl.Cl
InChIKey: MSKGSKIEJPJDPO-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 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 310.57, ALogP 5.5, HBA 2, HBD 1, PSA 29.26, QED 0.43
Compound (SMILES): Cl.Cl.N=C(N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O
InChIKey: FELSHXHJPTVQSX-LWPKXAGOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Selective inhibition of thrombin in several in vitro and in vivo models of thrombosis
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 438.57, ALogP 0.37, HBA 5, HBD 6, PSA 160.64, QED 0.15
Compound (SMILES): Cc1cc(N2CCCCC2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)N(C)C)cc4)c3Cl)c2n1.Cl.Cl.Cl.Cl
InChIKey: XQKJTCHORCOKQP-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 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 688.66, ALogP 6.91, HBA 6, HBD 1, PSA 95.08, QED 0.18
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)NCCCCc1nc(O)c(CCCCNC(=O)C(N)Cc2c(C)cc(O)cc2C)nc1C.Cl.Cl
InChIKey: PYLMQAOYRWPZPF-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 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 634.82, ALogP 3.15, HBA 9, HBD 7, PSA 196.71, QED 0.12
Compound (SMILES): CN1CCNC[C@H]1C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(C(=O)NC(C)(C)C)(C2CCCCC2)CC1.Cl.Cl
InChIKey: ZAHZIFGANRXOHN-JQJBDSOESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration towards human melanocortin-4 receptor mediated cAMP accumulation in CHO cells
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 557.75, ALogP 2.86, HBA 5, HBD 3, PSA 93.78, QED 0.48
Compound (SMILES): Cl.Cl.Fc1ccc(CCNC2CCC(C(c3ccccc3)c3ccccc3)NC2)cc1
InChIKey: SDDZTGWYYIZPMP-UHFFFAOYSA-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 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 388.53, ALogP 4.91, HBA 2, HBD 2, PSA 24.06, QED 0.6
Compound (SMILES): Cc1cc(N(C)C)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)N(C)C)nc4)c3Cl)c2n1.Cl.Cl.Cl.Cl
InChIKey: ZQBXNOQAFLNNHV-KJSXAQCBSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 649.58, ALogP 5.38, HBA 7, HBD 1, PSA 107.97, QED 0.23
Compound (SMILES): Cc1cc(N2CCCCC2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(N5CCCC5=O)cc4)c3Cl)c2n1.Cl.Cl.Cl.Cl
InChIKey: PTKLHPVDMMTSIK-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 700.67, ALogP 7.34, HBA 6, HBD 1, PSA 95.08, QED 0.17
Compound (SMILES): CC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(N(C)C)cc(C)nc34)c2Cl)cc1C.Cl.Cl.Cl.Cl
InChIKey: KBIWECFEMJNXST-KJSXAQCBSA-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 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 648.59, ALogP 6.55, HBA 6, HBD 2, PSA 103.87, QED 0.19
Compound (SMILES): CCCCCCCCCCCCCCCCCN1CCC(C2CCNCC2)CC1.Cl.Cl
InChIKey: JKQOZYZUMCROII-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 = 41500 nM (pChEMBL 4.380000114440918)
Descriptors: MW 406.74, ALogP 7.57, HBA 2, HBD 1, PSA 15.27, QED 0.25
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)NCCCc1nc(O)c(CCCNC(=O)C(N)Cc2c(C)cc(O)cc2C)nc1C.Cl.Cl
InChIKey: URYAHBAOOJGMHC-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 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 606.77, ALogP 2.37, HBA 9, HBD 7, PSA 196.71, QED 0.13
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(CCNc3c4c(nc5cc(Cl)ccc35)CCCC4)CC1)C2.Cl.Cl.Cl
InChIKey: SVIRGKXMHJJYBZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE by Ellman's assay
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 548.13, ALogP 6.35, HBA 6, HBD 1, PSA 63.69, QED 0.35
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(-c4ccccc4)cc3)C[C@@H]2C1.Cl.Cl
InChIKey: MGQACXRQFJPSRG-ULEYXFCOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 278.4, ALogP 3.35, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Cl.Cl.Cl.Cl.O=C(NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)OCCC3
InChIKey: UGMCULYDONQUFN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE by Ellman's method
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 653.65, ALogP 9.36, HBA 5, HBD 2, PSA 76.14, QED 0.15
Compound (SMILES): Cc1ccc2nc(NC(=O)c3ccc(Cl)cc3)nc(NC3CCCCC3NC(=N)N)c2c1.Cl.Cl.Cl
InChIKey: YELZMCGXJMUQHM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 451.96, ALogP 4.05, HBA 5, HBD 5, PSA 128.81, QED 0.29
Compound (SMILES): CN(C)c1ccc(-c2cc3c4c(c2)-c2c(ccc(O)c2O)C[C@H]4N(C)CC3)cc1.Cl.Cl
InChIKey: LDKUMTCVQOKSHW-GHVWMZMZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat recombinant dopamine D3 receptor expressed in SF9 cells
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 386.5, ALogP 4.58, HBA 4, HBD 2, PSA 46.94, QED 0.63
Compound (SMILES): Cl.Cl.N=C(N)c1ccc(Oc2ccc(-c3cc4ccc(C(=N)N)cc4[nH]3)cc2)cc1
InChIKey: AXPHELGHLVUYGT-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum toxin BoNT/A light chain by HPLC-based assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 369.43, ALogP 4.2, HBA 3, HBD 5, PSA 124.76, QED 0.27
Compound (SMILES): Cl.Cl.Cl.Oc1c(CNCCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc(Cl)c2cccnc12
InChIKey: QVMKCUOLDRDGBM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's reaction
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 531.14, ALogP 7.95, HBA 5, HBD 3, PSA 70.07, QED 0.15
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NCC(=O)O)CC[C@@]3(OCCCc2ccccc2)[C@H]1C5.Cl.Cl
InChIKey: QCKYTIKUMSCNHZ-VGBCWCIHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain membrane by liquid scintillation counting
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 478.59, ALogP 2.88, HBA 6, HBD 3, PSA 91.26, QED 0.5
Compound (SMILES): Cl.Cl.O=C(O)CN[C@H]1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: CWOMCLVWSXLYKC-HGKUZVQUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain membrane by liquid scintillation counting
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 518.65, ALogP 3.66, HBA 6, HBD 3, PSA 91.26, QED 0.41
Compound (SMILES): CCCCc1nc(C)c(C(=O)O)c(-c2ccc(C)cc2)c1CN.Cl.Cl
InChIKey: MSCBXALZPYLGOC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPB1
Assay: Inhibition of rat kidney DPP2 after 60 mins
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 312.41, ALogP 3.86, HBA 3, HBD 2, PSA 76.21, QED 0.85
Compound (SMILES): Cc1ccccc1N1CCN(CCCCn2cnc3c(cnc4ccccc43)c2=O)CC1.Cl.Cl
InChIKey: CWLKMISWUGCPGO-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 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 427.55, ALogP 3.86, HBA 6, HBD 0, PSA 54.26, QED 0.35
Compound (SMILES): CN(C)CCCn1ccc2ccc(NC(=N)c3cccs3)cc21.Cl.Cl
InChIKey: ODYRBFJURNBYKM-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 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 326.47, ALogP 3.69, HBA 4, HBD 1, PSA 46.55, QED 0.55
Compound (SMILES): CCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3Cl)CC2)cn1-c1ccc(Cl)cc1.Cl.Cl.Cl.Cl.Cl
InChIKey: YLAGOQSVTAZIFM-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 = 855.9 nM (pChEMBL 6.070000171661377)
Descriptors: MW 550.92, ALogP 4.7, HBA 6, HBD 2, PSA 73.63, QED 0.4
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3C)CC2)c(C)n1-c1ccc(F)cc1.Cl.Cl.Cl
InChIKey: SRAFZLULPKVDLY-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 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 512.07, ALogP 5.18, HBA 5, HBD 1, PSA 53.4, QED 0.4
Compound (SMILES): Cc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1Cl.Cl.Cl.Cl.Cl.Cl
InChIKey: DIGYIZAMQAEQIR-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 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 520.89, ALogP 5.39, HBA 5, HBD 1, PSA 53.4, QED 0.42
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2ccn(CCCN3CCOCC3)c2c1)c1ccsc1
InChIKey: MIIXHSUXCOVWPV-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 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 368.51, ALogP 3.46, HBA 5, HBD 1, PSA 55.78, QED 0.54
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3cn(-c4ccccc4)c(-c4ccccc4)n3)CC2)c1C.Cl.Cl
InChIKey: IZALGFLYXJGOOO-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 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 493.66, ALogP 5.1, HBA 5, HBD 1, PSA 53.4, QED 0.35
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CC(O)CNC(=O)c2nc(-c3ccccc3)n(-c3ccc(F)cc3)c2C)CC1.Cl.Cl.Cl
InChIKey: VQYKDNMXSRRZHV-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.09, ALogP 4.86, HBA 6, HBD 2, PSA 73.63, QED 0.32
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CCCNC(=O)c2nc(C)n(-c3ccccc3F)c2C)CC1.Cl.Cl.Cl
InChIKey: FIZGSYPLNGLOLR-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 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 484.02, ALogP 4.53, HBA 5, HBD 1, PSA 53.4, QED 0.5
Compound (SMILES): CCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3C)CC2)c(C)n1-c1ccc2c(c1)OCCO2.Cl.Cl.Cl
InChIKey: SWOBQRROCOYPOH-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 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 568.12, ALogP 3.78, HBA 8, HBD 2, PSA 92.09, QED 0.41
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CC(O)CNC(=O)c2nc(C)n(C3CCCC3)c2C)CC1.Cl.Cl.Cl
InChIKey: VOTXTHVYINRCPN-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 = 166.3 nM (pChEMBL 6.78000020980835)
Descriptors: MW 474.05, ALogP 3.49, HBA 6, HBD 2, PSA 73.63, QED 0.64
Compound (SMILES): COc1ccc(-n2c(C)nc(C(=O)NCC(O)CN3CCN(c4cccc(C)c4C)CC3)c2C)cc1.Cl.Cl
InChIKey: ZTWIBBACQZFZIB-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 = 546.4 nM (pChEMBL 6.260000228881836)
Descriptors: MW 491.64, ALogP 3.03, HBA 7, HBD 2, PSA 82.86, QED 0.5
Compound (SMILES): COc1ccc(-n2c(-c3ccccc3)nc(C(=O)NCC(O)CN3CCN(c4cccc(Cl)c4C)CC3)c2C)cc1.Cl.Cl.Cl
InChIKey: YEMWOFQTNGNAFV-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 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 574.13, ALogP 4.73, HBA 7, HBD 2, PSA 82.86, QED 0.3
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3C)CC2)c(C)n1-c1ccccc1.Cl.Cl.Cl
InChIKey: OQDYFLMNZYARMO-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 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 494.08, ALogP 5.04, HBA 5, HBD 1, PSA 53.4, QED 0.42
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)cn1-c1ccc(Cl)cc1.Cl.Cl.Cl
InChIKey: JHZFIHCYFUBLGI-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 = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 494.08, ALogP 5.04, HBA 5, HBD 1, PSA 53.4, QED 0.42
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccc2c(c1)OCCO2.Cl.Cl
InChIKey: KYGICLMSOSRLTJ-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 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 531.7, ALogP 4.46, HBA 7, HBD 1, PSA 71.86, QED 0.41
Compound (SMILES): Cc1cccc(N2CCN(CC(O)CNC(=O)c3nc(-c4ccccc4)n(-c4ccccc4)c3C)CC2)c1C.Cl.Cl
InChIKey: QEUMYSDUIYHEAC-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 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 523.68, ALogP 4.38, HBA 6, HBD 2, PSA 73.63, QED 0.36
Compound (SMILES): CN1CCCC1CCn1ccc2ccc(NC(=N)c3cccs3)cc21.Cl.Cl
InChIKey: BIHFKNJAYATSRW-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 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 352.51, ALogP 4.22, HBA 4, HBD 1, PSA 46.55, QED 0.55
Compound (SMILES): CN1CCc2cc(SC[C@@H](N)C(=O)O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl.Cl
InChIKey: NMDBCNQDKLIISO-FXUMYAARSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Agonist activity at rat D2 dopamine receptor expressed in CHOK1 cells assessed as [35S]GTPgammaS binding after 90 mins by liquid scintillation counter
Measurement: EC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 386.47, ALogP 2.35, HBA 6, HBD 4, PSA 107.02, QED 0.47
Compound (SMILES): CCN(CC)CCN1C(=O)CCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: CNLKFTGJUJGARH-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 = 73600 nM (pChEMBL 4.130000114440918)
Descriptors: MW 370.52, ALogP 3.81, HBA 4, HBD 2, PSA 59.43, QED 0.58
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCC(=O)N2CCN1CCCCC1)c1cccs1
InChIKey: IGZUNPWULZKGHG-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 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.53, ALogP 3.95, HBA 4, HBD 2, PSA 59.43, QED 0.61
Compound (SMILES): CN(C)CCCN1C(=O)CCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: HQSSFJFAEUHGQW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS 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 = 10000 nM (pChEMBL 5)
Descriptors: MW 356.5, ALogP 3.42, HBA 4, HBD 2, PSA 59.43, QED 0.62
Compound (SMILES): CN(C)CCN1CCCc2cc(NC(=N)c3cccs3)cc(F)c21.Cl.Cl
InChIKey: PSTAZDVBUNJVAQ-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 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 346.48, ALogP 3.64, HBA 4, HBD 2, PSA 42.36, QED 0.64
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(NC(=N)c4ccco4)cc23)CC1.Cl.Cl
InChIKey: CAIIYVGKPOHHBC-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 320.4, ALogP 3.52, HBA 3, HBD 2, PSA 70.55, QED 0.57
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCCCN2CCN1CCCCC1)c1cccs1
InChIKey: RYSOOARVJKGMIN-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in baculovirus infected insect sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 56300 nM (pChEMBL 4.25)
Descriptors: MW 382.58, ALogP 4.81, HBA 4, HBD 2, PSA 42.36, QED 0.58
Compound (SMILES): CN1CCC(N2CCCCc3cc(NC(=N)c4cccs4)ccc32)CC1.Cl.Cl
InChIKey: FRCYOQLHKAPLOL-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in baculovirus infected insect sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.55, ALogP 4.42, HBA 4, HBD 2, PSA 42.36, QED 0.62
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCCNc4c5c(nc6ccccc46)CCCC5)c3C(C1)C2.Cl.Cl.Cl
InChIKey: VIJFMNBXCJCRFX-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 = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 621.31, ALogP 10.96, HBA 4, HBD 2, PSA 49.84, QED 0.12
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3C(C1)C2.Cl.Cl.Cl.Cl
InChIKey: BLBCKIXYPSMVJM-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 = 73.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 613.68, ALogP 10.44, HBA 4, HBD 2, PSA 49.84, QED 0.14
Compound (SMILES): CC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3[C@H](C1)C2.Cl.Cl.Cl.Cl
InChIKey: BLBCKIXYPSMVJM-GQANMHBRSA-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 = 86.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 613.68, ALogP 10.44, HBA 4, HBD 2, PSA 49.84, QED 0.14
Compound (SMILES): CC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3[C@@H](C1)C2.Cl.Cl.Cl.Cl
InChIKey: BLBCKIXYPSMVJM-IJMWQMHUSA-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 = 47.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 613.68, ALogP 10.44, HBA 4, HBD 2, PSA 49.84, QED 0.14
Compound (SMILES): CN1CCC(N2CCCCc3cc(NC(=N)c4cccs4)ccc32)C1.Cl.Cl
InChIKey: VSJXVDDZYSCVFC-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in baculovirus infected insect sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 60500 nM (pChEMBL 4.21999979019165)
Descriptors: MW 354.52, ALogP 4.03, HBA 4, HBD 2, PSA 42.36, QED 0.65
Compound (SMILES): CCOc1ccc(Cc2nc3cc(NC(=N)c4ccoc4)ccc3n2CCN(CC)CC)cc1.Cl.Cl
InChIKey: OLZWJKVTEVPOKH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK-293 cells by scintillation counting
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 459.59, ALogP 5.4, HBA 6, HBD 2, PSA 79.31, QED 0.23
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCN2C1CCNC1)c1cccs1
InChIKey: FPNOONBJFCTROW-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 312.44, ALogP 2.91, HBA 4, HBD 3, PSA 51.15, QED 0.6
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-GZXWOQSSSA-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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 523.72, ALogP 2.53, HBA 5, HBD 3, PSA 93.78, QED 0.51
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)Nc1ccccc1
InChIKey: QEAUYTUJIFQYCF-FDIZKHCTSA-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 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 487.6, ALogP 2.7, HBA 6, HBD 4, PSA 94.06, QED 0.52
Compound (SMILES): CN1[C@@H](C(=O)Nc2ccccc2)[C@]2(O)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.Cl.Cl
InChIKey: OZORIWXCEQGHED-JVZSJPRYSA-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 = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 487.6, ALogP 2.65, HBA 6, HBD 3, PSA 85.27, QED 0.62
Compound (SMILES): COc1ccc2c(c1OCCNC[C@H]1COc3ccccc3O1)NCC2.Cl.Cl
InChIKey: WNDMPEJJAWXNBF-CKUXDGONSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonist activity at alpha-1B adrenoreceptor in Sprague-Dawley rat spleen assessed as inhibition of phenylephrine-induced tissue contraction after 30 mins by Schild plot analysis
Measurement: Kd = 0.8318 nM (pChEMBL 9.079999923706055)
Descriptors: MW 356.42, ALogP 2.47, HBA 6, HBD 2, PSA 60.98, QED 0.74
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2C[C@H]3C[C@H]3N2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1.Cl.Cl
InChIKey: ICQURLHLYXDWBU-KIDSVYIZSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of biotinyl-Smac from N-terminal His-tagged human recombinant XIAP BIR3 domain (252-356) after overnight incubation by HTRF assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 537.71, ALogP 1.97, HBA 6, HBD 3, PSA 103.01, QED 0.49
Compound (SMILES): Brc1cccc(Cn2c(CN3CCCC3)nc3ccccc32)c1.Cl.Cl
InChIKey: IYSNXWYSIMFROP-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 370.29, ALogP 4.44, HBA 3, HBD 0, PSA 21.06, QED 0.68
Compound (SMILES): Cl.Cl.c1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1
InChIKey: YGVWYHLNCKPUFB-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 291.4, ALogP 3.68, HBA 3, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): Cl.Cl.c1ccc(OCCn2c(CN3CCCC3)nc3ccccc32)cc1
InChIKey: KSCQNRIABLDHCQ-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley rat spleen microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.42, ALogP 3.71, HBA 4, HBD 0, PSA 30.29, QED 0.69
Compound (SMILES): C[C@@H]1CN(CCCc2ccccc2)[C@H]2C[C@H](N)C[C@]1(c1cccc(O)c1)C2.Cl.Cl
InChIKey: SWHGKXQXAGNXOC-LJUJJJSISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 364.53, ALogP 4.09, HBA 3, HBD 2, PSA 49.49, QED 0.84
Compound (SMILES): C[C@@H]1CN(CCCc2ccccc2)[C@H]2C[C@H](N(C)C)C[C@]1(c1cccc(O)c1)C2.Cl.Cl
InChIKey: QHTQDWDQNYDZCZ-ZYQPZWKOSA-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 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 392.59, ALogP 4.7, HBA 3, HBD 1, PSA 26.71, QED 0.77
Compound (SMILES): Cl.Cl.Nc1ccc2ccc(CNCCc3cccc(F)c3)cc2n1
InChIKey: OFICYVHZSXPMLS-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli using L-arginine as substrate assessed as NO production by hemoglobin capture assay
Measurement: Ki = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 295.36, ALogP 3.29, HBA 3, HBD 2, PSA 50.94, QED 0.71
Compound (SMILES): COc1c(O)c(C)c2sc(N)nc2c1Cc1cccnc1.Cl.Cl
InChIKey: WPFSRMCRGPVUNJ-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 301.37, ALogP 2.89, HBA 6, HBD 2, PSA 81.26, QED 0.78
Compound (SMILES): Cc1cc(N2CCOCC2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)N(C)C)cc4)c3Cl)c2n1.Cl.Cl.Cl.Cl
InChIKey: WYGASWGOFJTMHD-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 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 690.63, ALogP 5.76, HBA 7, HBD 1, PSA 104.31, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCCCNC(=O)C1CCN(CCN)CC1.Cl.Cl
InChIKey: MUHJMXCRGNUPFK-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 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 381.65, ALogP 4.86, HBA 3, HBD 2, PSA 58.36, QED 0.35
Compound (SMILES): Cl.Cl.Fc1ccc(CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)NC2)cc1
InChIKey: DSLSDIGWABEKHU-WLKYSPGFSA-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 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 374.5, ALogP 4.87, HBA 2, HBD 2, PSA 24.06, QED 0.64
Compound (SMILES): Cl.Cl.O=C1C2C3C=CC(C4C=CC43)C2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: UZLVTDOOXLZKTP-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-HT1A receptor of rat hippocampus and the value ranges from 9 - 12
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 455.58, ALogP 1.15, HBA 7, HBD 0, PSA 86.71, QED 0.47
Compound (SMILES): Cl.Cl.Cl.Clc1cccc(-c2cncc(C3CC4CCC3N4)c2)c1
InChIKey: NIGQOXHBJOHSGD-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 284.79, ALogP 4.01, HBA 2, HBD 1, PSA 24.92, QED 0.9
Compound (SMILES): CC[C@]12CCCN3CC[C@@]4([C@H]5CCCC[C@H]5N[C@H]4[C@@H](C(=O)OC)C1)[C@@H]32.Cl.Cl
InChIKey: KWSJSWCQZPEIPC-LQVXLWKRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of radioligand from 5HT2 receptor by liquid scintillation spectrometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.52, ALogP 2.96, HBA 4, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): COc1cc(NCCCC(C)N)c2ncccc2c1.Cl.Cl
InChIKey: UWWYFQYAIHDLFL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Cell-based Gene Reporter Secondary Assay to Characterize qHTS Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 259.35, ALogP 2.78, HBA 4, HBD 2, PSA 60.17, QED 0.78
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(CCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)CC1)C2.Cl.Cl.Cl
InChIKey: QFMIKKVZIUIFRH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE by Ellman's assay
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 562.15, ALogP 6.74, HBA 6, HBD 1, PSA 63.69, QED 0.29
Compound (SMILES): Cl.Cl.O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CCNCC1
InChIKey: CVZJSHRSJMHZLV-BEDCTKBTSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant ABL1 T315I mutant (unknown origin) after 120 mins in presence of [33P]ATP
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 468.36, ALogP 2.86, HBA 6, HBD 3, PSA 77.99, QED 0.37
Compound (SMILES): Cc1cc(C)cc(-c2ccc(N3C[C@H]4CN(C)C[C@H]4C3)nn2)c1.Cl.Cl
InChIKey: FVZUQECNBJOXIW-VWDRLOGHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 308.43, ALogP 2.76, HBA 4, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): Cc1ccc2nc(NC(=O)c3ccc(Cl)cc3)nc(N[C@H]3CCCC[C@H]3NC(=N)N)c2c1.Cl.Cl.Cl
InChIKey: YELZMCGXJMUQHM-SCGPDRHWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 451.96, ALogP 4.05, HBA 5, HBD 5, PSA 128.81, QED 0.29
Compound (SMILES): CCOc1ccccc1N1CCN(CC(O)CN2CCC(c3ccccc3)(c3ccccc3)C2=O)CC1.Cl.Cl
InChIKey: VMYAFGIFDMTJOC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at Alpha-1B adrenoceptor in guinea pig spleen assessed as inhibition of noradrenaline-induced contraction after 30 mins
Measurement: Kd = 280.54 nM (pChEMBL 6.550000190734863)
Descriptors: MW 499.66, ALogP 3.79, HBA 5, HBD 1, PSA 56.25, QED 0.49
Compound (SMILES): Cl.Cl.Cl.N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)Nc2ccc(Cl)cn2)CC1
InChIKey: FXRGDDWODUOLPQ-HKPSJHCMSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PEP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.96, ALogP 0.74, HBA 8, HBD 2, PSA 118.59, QED 0.49
Compound (SMILES): Cl.Cl.NC1CCc2c(c3cc(OCCc4ccc(O)cc4)ccc3n2CCCCCc2ccccn2)C1
InChIKey: FQJDSSIVAJKTCW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R after 30 mins by chemiluminescence ELISA
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 469.63, ALogP 5.59, HBA 5, HBD 2, PSA 73.3, QED 0.3
Compound (SMILES): CCCn1c(-c2ccccn2)cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1C.Cl.Cl.Cl.Cl
InChIKey: LPQDPPUUJMDKDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C expressed in CHOK1 cells
Measurement: IC50 = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 514.5, ALogP 5.52, HBA 5, HBD 1, PSA 53.4, QED 0.38
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3ccncc3)CC2)cc(-c2ccccc2)n1C.Cl.Cl
InChIKey: DYASBLFKQRHGMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C expressed in CHOK1 cells
Measurement: IC50 = 5257 nM (pChEMBL 5.28000020980835)
Descriptors: MW 417.56, ALogP 3.34, HBA 5, HBD 1, PSA 53.4, QED 0.6
Compound (SMILES): Cl.Cl.Oc1c(CNCCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc2cccnc12
InChIKey: BFYJNNXPQYVBNL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's reaction
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 468.65, ALogP 6.52, HBA 5, HBD 3, PSA 70.07, QED 0.22
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NCC(=O)O)CC[C@@]3(OCCCc2ccccc2)[C@H]1C5.Cl.Cl
InChIKey: QCKYTIKUMSCNHZ-VIGXAPJQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain membrane by liquid scintillation counting
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 478.59, ALogP 2.88, HBA 6, HBD 3, PSA 91.26, QED 0.5