lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(-c2nc(CN(C)Cc3ccccc3)c[nH]2)c1.Cl.Cl
InChIKey: KPGNYAMIWBKNHR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: P52702
Assay: Displacement of [3H]YM-09151 from recombinant African green monkey Dopamine receptor D2
Measurement: Ki = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 307.4, ALogP 3.72, HBA 3, HBD 1, PSA 41.15, QED 0.75
Compound (SMILES): CCN(CC)CCC1(C)OC(c2ccccc2)=CC1=O.Cl
InChIKey: CUUGPIFHKMNYCD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor in guinea pig brain membrane using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 273.38, ALogP 3.12, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cl.N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: GLDXTJIVTUDEBD-RURIXDTRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Displacement of specific binding of [3H]SP to tachykinin receptor 1 from the isolated guinea pig tracheal strips
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 537.62, ALogP 3.06, HBA 4, HBD 6, PSA 153.1, QED 0.15
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1cccc(Br)c1
InChIKey: MNRZEZJMFKPCHG-LTCKWSDVSA-N
Target: Histidinol dehydrogenase, chloroplastic (SINGLE PROTEIN), Brassica oleracea var. capitata
UniProt: P24226
Assay: Inhibition of Brassica oleracea (cabbage) histidinol dehydrogenase pre-incubated for 10 min before substrate histidinol addition by spectrophotometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 308.18, ALogP 1.85, HBA 3, HBD 2, PSA 71.77, QED 0.89
Compound (SMILES): CCN(CC)CCC1(C)OC=C(c2ccccc2)C1=O.Cl
InChIKey: ZIQOWRFGTWLWEZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor in guinea pig brain membrane using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 273.38, ALogP 3.12, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccc3)cc2c(=O)n1-c1ccc(N)cc1.Cl
InChIKey: BPIMNXBSFCBLCI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against canine lung Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 566.61, ALogP 5.63, HBA 9, HBD 1, PSA 111.24, QED 0.18
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1cccc(O)c1
InChIKey: OWSTVHONZSUXKL-LTCKWSDVSA-N
Target: Histidinol dehydrogenase, chloroplastic (SINGLE PROTEIN), Brassica oleracea var. capitata
UniProt: P24226
Assay: Inhibition of Brassica oleracea (cabbage) histidinol dehydrogenase pre-incubated for 10 min before substrate histidinol addition by spectrophotometry
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 245.28, ALogP 0.8, HBA 4, HBD 3, PSA 92, QED 0.73
Compound (SMILES): Cl.O=C1C(c2ccccc2)=COC12CCN(Cc1ccco1)CC2
InChIKey: QSWSAFVQBDQHST-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor in guinea pig brain membrane using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 309.37, ALogP 3.25, HBA 4, HBD 0, PSA 42.68, QED 0.87
Compound (SMILES): Cl.O=C(CCCN1CCC2(CC1)OC=C(c1ccccc1)C2=O)c1ccc(F)cc1
InChIKey: ADPZFQAIMASREL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor in guinea pig brain membrane using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 393.46, ALogP 4.26, HBA 4, HBD 0, PSA 46.61, QED 0.69
Compound (SMILES): COc1ccc(CN2CC[C@H]3c4ccccc4CC[C@H]3C2)cc1.Cl
InChIKey: HFIROZFMCNYVTB-OZYANKIXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro for the binding affinity against sigma receptor by using [3H]DTG as radioligand in guinea pig cerebellum
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 307.44, ALogP 4.25, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccc(Br)c(Br)c1
InChIKey: JUJRRJCCROPYBT-LTCKWSDVSA-N
Target: Histidinol dehydrogenase, chloroplastic (SINGLE PROTEIN), Brassica oleracea var. capitata
UniProt: P24226
Assay: Inhibition of Brassica oleracea (cabbage) histidinol dehydrogenase pre-incubated for 10 min before substrate histidinol addition by spectrophotometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 387.07, ALogP 2.62, HBA 3, HBD 2, PSA 71.77, QED 0.83
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCOCCC(c2ccccc2)c2ccccc2)C1
InChIKey: AJISSLAWYYNFPB-ZMBIFBSDSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake in rat synaptosomes
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 367.49, ALogP 4.02, HBA 3, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): CCCCN1CCC2=C(CCc3ccccc32)C1.Cl
InChIKey: FIQATNXIBUKJKM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro for the binding affinity against sigma receptor by using [3H]DTG as radioligand in guinea pig cerebellum
Measurement: IC50 = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 241.38, ALogP 3.89, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): Cl.N=C(Nc1ccccc1)c1cccs1
InChIKey: JIYZVQMVVFFHRK-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory concentration tested against neuronal nitric oxide synthase (nNOS ) from rat cerebellum
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 202.28, ALogP 3.19, HBA 2, HBD 2, PSA 35.88, QED 0.57
Compound (SMILES): Cl.O=C1C(c2ccccc2)=COC12CCNCC2
InChIKey: FMHSCAAVUDTCCE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor in guinea pig brain membrane using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 229.28, ALogP 1.75, HBA 3, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(C)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1.Cl.Cl
InChIKey: FDKJBFWXVIRUNA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against canine lung Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 551.6, ALogP 5.33, HBA 9, HBD 1, PSA 114.9, QED 0.2
Compound (SMILES): COc1cccc(-c2nc(CN(C)Cc3ccccc3)c[nH]2)c1OC.Cl.Cl
InChIKey: YOPMBMUEYVWCBD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: P52702
Assay: Displacement of [3H]YM-09151 from recombinant African green monkey Dopamine receptor D2
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 337.42, ALogP 3.73, HBA 4, HBD 1, PSA 50.38, QED 0.71
Compound (SMILES): CCOC(=O)CCC1CC2(CCN(C(=O)[C@@H](CCCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21.Cl
InChIKey: KPTRVSSAAPWEMT-GYMGLUJESA-N
Target: Growth hormone-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02644
Assay: Ability to release growth hormone in a rat pituitary cell assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 547.74, ALogP 4.62, HBA 5, HBD 2, PSA 101.73, QED 0.4
Compound (SMILES): CN(Cc1ccccc1)Cc1c[nH]c(-c2ccccc2)n1.Cl.Cl
InChIKey: UGEDLZRGRQEGMY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: P52702
Assay: Displacement of [3H]YM-09151 from recombinant African green monkey Dopamine receptor D2
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 277.37, ALogP 3.71, HBA 2, HBD 1, PSA 31.92, QED 0.77
Compound (SMILES): CC(=O)Nc1cccc([C@@H](CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)c1.Cl
InChIKey: XTCKZGSPFWEDGY-VZYDHVRKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was evaluated for the inhibition of Opioid receptor mu 1 binding to guinea pig brain membranes, using [3H]- DAMGO as radioligand
Measurement: Ki = 8.37 nM (pChEMBL 8.079999923706055)
Descriptors: MW 448.39, ALogP 4.79, HBA 3, HBD 1, PSA 52.65, QED 0.66
Compound (SMILES): CC[C@@]12CCN(CC3CC3)C[C@@H]1Oc1ccc(O)cc12.Cl
InChIKey: KFFNNODYSUFAGI-QJHJCNPRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity for mouse opioid receptor kappa
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 273.38, ALogP 2.92, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): COc1cc(Br)cc(-c2nc(CN(C)Cc3ccccc3)c[nH]2)c1OC.Cl.Cl
InChIKey: SNYXQHGKDARJGJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: P52702
Assay: Displacement of [3H]YM-09151 from recombinant African green monkey Dopamine receptor D2
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 416.32, ALogP 4.49, HBA 4, HBD 1, PSA 50.38, QED 0.62
Compound (SMILES): Cl.O=C1CC2(CCCN(Cc3ccccc3)C2)OC=C1c1ccc(F)cc1
InChIKey: MAWHLNSDWQFZDR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma receptor using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 351.42, ALogP 4.19, HBA 3, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): CN1CCC2(CC1)OC(=S)N(C(C)(C)C)C2=O.Cl
InChIKey: CKHFXNJWQBCJEV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from rat cortex membrane expressing muscarinic M1 receptor
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 256.37, ALogP 1.39, HBA 4, HBD 0, PSA 32.78, QED 0.61
Compound (SMILES): CN(Cc1ccccc1)Cc1c[nH]c(-c2ccccc2F)n1.Cl.Cl
InChIKey: RXEBYNNVOVKJAD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: P52702
Assay: Displacement of [3H]YM-09151 from recombinant African green monkey Dopamine receptor D2
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 295.36, ALogP 3.85, HBA 2, HBD 1, PSA 31.92, QED 0.78
Compound (SMILES): C/C(=N\c1ccccc1C)Nc1ccccc1C.Cl
InChIKey: SQSCHOQHGMKOJO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: The compound was evaluated for binding affinity against sigma opioid receptor using [3H]DTG radioligand in guinea pig membranes
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 238.33, ALogP 4.47, HBA 1, HBD 1, PSA 24.39, QED 0.61
Compound (SMILES): Cl.O=C1CC2(CCN(CCc3ccccc3)CC2)OC=C1c1ccccc1
InChIKey: MTATWNSCGBABRB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma receptor using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 347.46, ALogP 4.09, HBA 3, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): CC(Cn1ccnc1)Cn1c(=O)[nH]c2ccc(Cl)cc2c1=O.Cl
InChIKey: VEMYMINDMWKCBZ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 318.76, ALogP 1.88, HBA 5, HBD 1, PSA 72.68, QED 0.8
Compound (SMILES): Cl.O=C1CC2(CCN(CCc3ccccc3)CC2)OCC1c1ccc(F)cc1
InChIKey: CLOWMBBRBMKVTM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma receptor using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 367.46, ALogP 3.98, HBA 3, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): CC(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)N[C@H]3CCCN(C(=N)N)C3O)N2C1=O.Cl
InChIKey: SVRRCPAUGOAJGO-OGHSRHPJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro ability to inhibit the activity of human alpha Thrombin
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 394.48, ALogP -1.17, HBA 5, HBD 5, PSA 151.85, QED 0.3
Compound (SMILES): COc1cc(-c2c(C(=O)N(C)C)n(-c3ccc(N)cc3)c(=O)c3cc(OCc4ccccn4)ccc23)cc(OC)c1OC.Cl.Cl
InChIKey: AFMKXUQZCNRRTF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against canine lung Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 580.64, ALogP 4.94, HBA 9, HBD 1, PSA 118.14, QED 0.24
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccn3)nc2c(=O)n1Cc1cccnc1.Cl
InChIKey: VMYRWJCEOPQNRD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against phosphodiesterase 5 (PDE5) isolated from canine lung
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 568.59, ALogP 4.29, HBA 11, HBD 0, PSA 123.89, QED 0.23
Compound (SMILES): Cl.O=C(CCCN1CCCC2(C1)OC(c1ccccc1)=CC2=O)c1ccc(F)cc1
InChIKey: CRDNDRRYAPDCFI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor in guinea pig brain membrane using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 393.46, ALogP 4.26, HBA 4, HBD 0, PSA 46.61, QED 0.69
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)CCc1ccccc1
InChIKey: OUBRQMOPGVTDJD-GXKRWWSZSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P06988
Assay: Inhibition of Escherichia coli histidinol dehydrogenase preincubated for 10 min before substrate histidinol addition by spectrophotometry
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 243.31, ALogP 1.48, HBA 3, HBD 2, PSA 71.77, QED 0.81
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccn3)nc2c(=O)n1Cc1ccccn1.Cl
InChIKey: NXOJOIBLNWOVME-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against phosphodiesterase 5 (PDE5) isolated from canine lung
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 568.59, ALogP 4.29, HBA 11, HBD 0, PSA 123.89, QED 0.23
Compound (SMILES): CN(Cc1ccccc1)Cc1c[nH]c(-c2ccc(F)cc2)n1.Cl.Cl
InChIKey: PTQDHMXKOIYIPY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: P52702
Assay: Displacement of [3H]YM-09151 from recombinant African green monkey Dopamine receptor D2
Measurement: Ki = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 295.36, ALogP 3.85, HBA 2, HBD 1, PSA 31.92, QED 0.78
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2c(=O)n1-c1ccc(N(C)C)cc1.Cl
InChIKey: VOFCEBUZRNOTSM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against canine lung Phosphodiesterase 5 (PDE5)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.59, ALogP 4.55, HBA 10, HBD 0, PSA 97.69, QED 0.28
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)C[C@@H](CC(=O)O)c1ccccc12.Cl
InChIKey: MKJFSWRRTHLKFO-HOUTYYGFSA-N
Target: Growth hormone-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02644
Assay: Ability to release growth hormone in a rat pituitary cell assay
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 516.64, ALogP 3.45, HBA 4, HBD 4, PSA 128.52, QED 0.38
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccn3)nc2c(=O)n1Cc1ccnc(C)c1.Cl
InChIKey: ZYKBAJJHVKOQFT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against phosphodiesterase 5 (PDE5) isolated from canine lung
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 582.61, ALogP 4.6, HBA 11, HBD 0, PSA 123.89, QED 0.22
Compound (SMILES): CN(C)CCC1(c2ccccc2)OC=CC1=O.Cl
InChIKey: ZYWYZKGAGFBZIZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor in guinea pig brain membrane using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 231.29, ALogP 1.95, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): Cl.N=C(N)N1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2
InChIKey: VSXXNHGNASPVAF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro receptor binding against Muscarinic acetylcholine receptor M1 in rat cerebral cortex was determined using [3H]pirenzepine
Measurement: Kd = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 317.39, ALogP 1.19, HBA 4, HBD 3, PSA 99.64, QED 0.44
Compound (SMILES): CC1CCN(CCCOc2ccc(Cl)cc2)CC1.Cl
InChIKey: ZBMSXCZBAOOUGZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]pentazocine binding to Sigma receptor type 1 in guinea pig brain membrane without cerebellum
Measurement: Ki = 1.78 nM (pChEMBL 8.75)
Descriptors: MW 267.8, ALogP 3.84, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): CSc1ccccc1NCC1=NCCN1.Cl
InChIKey: OGDPWAJDPLTWOW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Affinity to Alpha-1 adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 221.33, ALogP 1.82, HBA 4, HBD 2, PSA 36.42, QED 0.76
Compound (SMILES): CCN1C(=O)OC2(CCN(Cc3ccccc3)CC2)C1=O.Cl
InChIKey: DJCIJKAGQGEKOA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from rat cortex membrane expressing muscarinic M1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.35, ALogP 2.02, HBA 4, HBD 0, PSA 49.85, QED 0.85
Compound (SMILES): CC(C)(C)c1cc(CNCc2cccc(NC(=N)c3cccs3)c2)cc(C(C)(C)C)c1O.Cl
InChIKey: UALMDJYQFHWXOR-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory concentration tested against neuronal nitric oxide synthase (nNOS ) from rat cerebellum
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 449.66, ALogP 6.78, HBA 4, HBD 4, PSA 68.14, QED 0.25
Compound (SMILES): CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CC1)CC(CCC(=O)O)c1ccccc12.Cl
InChIKey: DLMURKZHLKGAIE-LEPAHFLUSA-N
Target: Growth hormone-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02644
Assay: Ability to release growth hormone in a rat pituitary cell assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 519.69, ALogP 4.14, HBA 4, HBD 3, PSA 112.73, QED 0.44
Compound (SMILES): CN1C2CCC1CC1(C2)OC=C(c2ccccc2)C1=O.Cl
InChIKey: LVIYUINPLJPYRR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor in guinea pig brain membrane using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 269.34, ALogP 2.62, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCN1C(=O)OC2(CCNCC2)C1=O.Cl
InChIKey: SVPQGNHAVDRQSU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from rat cortex membrane expressing muscarinic M1 receptor
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 198.22, ALogP 0.11, HBA 4, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): CC(C)c1cc(CCCNCc2cccc(NC(=N)c3cccs3)c2)cc(C(C)C)c1O.Cl
InChIKey: UEIQUQKRMAKMGL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory concentration tested against neuronal nitric oxide synthase (nNOS ) from rat cerebellum
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 449.66, ALogP 6.86, HBA 4, HBD 4, PSA 68.14, QED 0.16
Compound (SMILES): Cl.O=C1C(c2ccccc2)=COC12CCN(CCc1ccsc1)CC2
InChIKey: JGFUVFKWRFIYIS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor in guinea pig brain membrane using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 339.46, ALogP 3.77, HBA 4, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CC1)C[C@@H](CC(=O)O)c1ccccc12.Cl
InChIKey: NVEJDISCPMHEHZ-DYNCTKRQSA-N
Target: Growth hormone-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02644
Assay: Ability to release growth hormone in a rat pituitary cell assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 505.66, ALogP 3.75, HBA 4, HBD 3, PSA 112.73, QED 0.48
Compound (SMILES): Br.Oc1cc2c(c(Br)c1O)CCNCC2c1ccccc1
InChIKey: NYAMJPQXUKPMIX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: The compound was evaluated for the dissociation constant for inhibiting the binding of [3H]-SCH- 23390 at Dopamine receptor D1
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 334.21, ALogP 3.14, HBA 3, HBD 3, PSA 52.49, QED 0.7
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3cnccn3)nc2c(=O)n1Cc1ccnc(C)c1.Cl
InChIKey: IPJNQYSQERHSIZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against phosphodiesterase 5 (PDE5) isolated from canine lung
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 583.6, ALogP 4, HBA 12, HBD 0, PSA 136.78, QED 0.22
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccnc(NCCO)c2c(=O)n1Cc1ccnc(C)c1.Cl
InChIKey: VIMBIPBQAKTECK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against phosphodiesterase 5 (PDE5) isolated from canine lung
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 534.57, ALogP 3.03, HBA 11, HBD 2, PSA 134.03, QED 0.29
Compound (SMILES): COc1ccccc1-c1nc(CN(C)Cc2ccccc2)c[nH]1.Cl.Cl
InChIKey: SPRDZMNXNJKEJA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: P52702
Assay: Displacement of [3H]YM-09151 from recombinant African green monkey Dopamine receptor D2
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 307.4, ALogP 3.72, HBA 3, HBD 1, PSA 41.15, QED 0.75
Compound (SMILES): CCOC(=O)C[C@H]1CC2(CCN(C(=O)[C@@H](CCCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21.Cl
InChIKey: JFNWEFLAKWPLLG-LHIMUUITSA-N
Target: Growth hormone-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02644
Assay: Ability to release growth hormone in a rat pituitary cell assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 533.71, ALogP 4.23, HBA 5, HBD 2, PSA 101.73, QED 0.45
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H](CN1CCCC1)c1cccc(N)c1.Cl
InChIKey: ZMPYWGLWKIVMGP-BDQAORGHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was evaluated for the inhibition of Opioid receptor mu 1 binding to guinea pig brain membranes, using [3H]- DAMGO as radioligand
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 406.36, ALogP 4.41, HBA 3, HBD 1, PSA 49.57, QED 0.72
Compound (SMILES): Cl.Cl.Nc1ccc(CC(=O)[C@@H](N)Cc2c[nH]cn2)cc1
InChIKey: SGHKBETZSCEMLT-LTCKWSDVSA-N
Target: Histidinol dehydrogenase, chloroplastic (SINGLE PROTEIN), Brassica oleracea var. capitata
UniProt: P24226
Assay: Inhibition of Brassica oleracea (cabbage) histidinol dehydrogenase pre-incubated for 10 min before substrate histidinol addition by spectrophotometry
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 244.3, ALogP 0.67, HBA 4, HBD 3, PSA 97.79, QED 0.67
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)ccc2c(=O)n1-c1ccc(N)cc1.Cl
InChIKey: XYLNXLOSUDWCMD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against canine lung Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 490.51, ALogP 4.06, HBA 9, HBD 1, PSA 111.24, QED 0.31
Compound (SMILES): Cc1cc(OCCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)c(C)c1O.Cl
InChIKey: ZAZFALFQMXHCON-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Evaluated for inhibitory activity against RBL-1 cell 5-lipoxygenase in guinea pig
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 458.65, ALogP 5.88, HBA 4, HBD 1, PSA 35.94, QED 0.41
Compound (SMILES): COC(=O)c1ccccc1SCC(CN(C)C)C(=O)c1ccc(OCc2ccccc2)cc1.Cl
InChIKey: NWSPJBGHEOBSJO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of the Epidermal growth factor receptor activity in A431 membranes
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 463.6, ALogP 5.21, HBA 6, HBD 0, PSA 55.84, QED 0.22
Compound (SMILES): Cc1cc(OCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)c(C)c1O.Cl
InChIKey: QKNHHBXGEAQRIL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Evaluated for inhibitory activity against RBL-1 cell 5-lipoxygenase in guinea pig
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 444.62, ALogP 5.49, HBA 4, HBD 1, PSA 35.94, QED 0.47
Compound (SMILES): Cl.O=C1C=C(c2ccccc2)OC2(CCN(CCc3ccccc3)CC2)C1
InChIKey: AXBOBGUYXXAAER-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor using [3H]-(+)-SKF- 10,047
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 347.46, ALogP 4.09, HBA 3, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): Br.N=C(NCc1ccccc1)NCc1ccccc1
InChIKey: ANPWHFWMANMCEZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 239.32, ALogP 2.5, HBA 1, HBD 3, PSA 47.91, QED 0.57
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccnc(OCCc3ccccn3)c2c(=O)n1Cc1ccnc(C)c1.Cl
InChIKey: SUEVNYVPIOFXNY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against phosphodiesterase 5 (PDE5) isolated from canine lung
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 596.64, ALogP 4.64, HBA 11, HBD 0, PSA 123.89, QED 0.2
Compound (SMILES): CN1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2.Cl
InChIKey: FXKCQWIUITUJFU-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 15101.4 nM (pChEMBL 4.820000171661377)
Descriptors: MW 341.88, ALogP 5.07, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CCSc1ccccc1NCC1=NCCN1.Cl
InChIKey: JKURLTYDYMJPLW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Affinity to Alpha-1 adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 235.36, ALogP 2.21, HBA 4, HBD 2, PSA 36.42, QED 0.77
Compound (SMILES): Br.CCCN(CC)CCc1ccc(F)c(O)c1
InChIKey: FHGHQRAUOMJRFQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Compound was evaluated for the inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 of rat striatal membranes
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 225.31, ALogP 2.81, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): Cl.N=C(Nc1ccccc1I)NC12CC3CC(CC(C3)C1)C2
InChIKey: GENLXORCJWOREW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 395.29, ALogP 4.2, HBA 1, HBD 3, PSA 47.91, QED 0.4
Compound (SMILES): Cc1ccccc1/N=C(\N)NC12CC3CC(C)(CC(C)(C3)C1)C2.Cl
InChIKey: XSWZHOXWUQMBAH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 311.47, ALogP 4.28, HBA 1, HBD 2, PSA 50.41, QED 0.63
Compound (SMILES): CN(C)CC(CSc1ccccc1)C(=O)c1ccc(OCc2ccccc2)cc1.Cl
InChIKey: FDDYZQYPOMARIG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of the Epidermal growth factor receptor activity in A431 membranes
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 405.56, ALogP 5.42, HBA 4, HBD 0, PSA 29.54, QED 0.33
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccnc(OCc3ncccn3)c2c(=O)n1Cc1ccnc(C)c1.Cl
InChIKey: RBJCBXAXUHCWBR-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 583.6, ALogP 4, HBA 12, HBD 0, PSA 136.78, QED 0.22
Compound (SMILES): Br.CCN(CCc1ccccc1)CCc1ccc(F)c(O)c1
InChIKey: WNTBEEQNAWTRHS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Compound was evaluated for the inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 of rat striatal membranes
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 287.38, ALogP 3.64, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): Cl.N=C(Nc1ccccc1/C=C/c1c(F)c(F)c(F)c(F)c1F)NC12CC3CC(CC(C3)C1)C2
InChIKey: JWQFSAQWCQNWKJ-IPZCTEOASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 461.48, ALogP 6.46, HBA 1, HBD 3, PSA 47.91, QED 0.12
Compound (SMILES): CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CC1)C[C@H](CC(=O)O)c1ccccc12.Cl
InChIKey: NVEJDISCPMHEHZ-RKGTXJDOSA-N
Target: Growth hormone-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02644
Assay: Ability to release growth hormone in a rat pituitary cell assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 505.66, ALogP 3.75, HBA 4, HBD 3, PSA 112.73, QED 0.48
Compound (SMILES): COc1ccc(-c2nc(CN(C)Cc3ccccc3)c[nH]2)cc1.Cl.Cl
InChIKey: YKSWKEHISPWZKT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: P52702
Assay: Displacement of [3H]YM-09151 from recombinant African green monkey Dopamine receptor D2
Measurement: Ki = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 307.4, ALogP 3.72, HBA 3, HBD 1, PSA 41.15, QED 0.75
Compound (SMILES): Br.CCCN(CCC)CCc1ccc(F)c(O)c1
InChIKey: NBBPEWWHOILQIU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Compound was evaluated for the inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 of rat striatal membranes
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 239.33, ALogP 3.2, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CN(C)CC(CNNC(N)=O)C(=O)c1ccc(OCc2ccccc2)cc1.Cl
InChIKey: GBXUHEYXYWRWJR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of the Epidermal growth factor receptor activity in A431 membranes
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 370.45, ALogP 1.8, HBA 5, HBD 3, PSA 96.69, QED 0.44
Compound (SMILES): CN1C2CCC1CC(OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C2.Cl
InChIKey: AGVYOPVKGKIMMH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Compound was evaluated for its ability to displace [3H]WIN-35428 binding in rat caudate-putamen
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 376.33, ALogP 5.72, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): Br.c1ccc(N2CCN(CCCCCNC3=Nc4ccccc4OC3)CC2)cc1
InChIKey: UEITZSRVSGIJGE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at cloned human D2 dopamine receptor in CHO cells using [3H]-YM 09151 as radioligand
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 378.52, ALogP 3.69, HBA 5, HBD 1, PSA 40.1, QED 0.75
Compound (SMILES): Cl.O=c1[nH]c2ccc(Cl)cc2c(=O)n1CCCCn1ccnc1
InChIKey: DHFVTMPWTZLLFE-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 318.76, ALogP 2.02, HBA 5, HBD 1, PSA 72.68, QED 0.73
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1NC(=N)Nc1ccc([N+](=O)[O-])cc1C.Cl
InChIKey: MDICSVFEWVPPEQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 329.32, ALogP 3.58, HBA 5, HBD 3, PSA 134.19, QED 0.34
Compound (SMILES): CO[C@H]1C[C@@](O)(Cc2ccccc2)C(=O)N2[C@H](C(=O)NCc3ccc(C(=N)N)cc3)CC[C@@H]12.Cl
InChIKey: XWTKDWCPAFPSAL-AOINZQLSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Concentration required for 50 percent inhibition of Prothrombin
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 450.54, ALogP 1.34, HBA 5, HBD 4, PSA 128.74, QED 0.37
Compound (SMILES): Br.CCCN(CCc1ccccc1)CCc1ccc(O)c(F)c1
InChIKey: NWZVCBKYDMPOQE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Compound was evaluated for the inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 of rat striatal membranes
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 301.4, ALogP 4.03, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): Br.N=C(NC1CC2CCC1C2)NC1CC2CCC1C2
InChIKey: PPEJTBRQKMMFHI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 247.39, ALogP 2.48, HBA 1, HBD 3, PSA 47.91, QED 0.52
Compound (SMILES): Cc1cc(OCCCCCCCCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)c(C)c1O.Cl
InChIKey: TZPKZTFVRAUYAT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Evaluated for inhibitory activity against RBL-1 cell 5-lipoxygenase in guinea pig
Measurement: IC50 = 2215 nM (pChEMBL 5.659999847412109)
Descriptors: MW 542.81, ALogP 8.22, HBA 4, HBD 1, PSA 35.94, QED 0.2
Compound (SMILES): Br.Oc1noc(C2CCNCC2)c1Cc1ccc2ccccc2c1
InChIKey: ZIVXVONYOUEOLY-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Affinity for GABA-B receptor by inhibiting GABA uptake into rat brain synaptosomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.38, ALogP 3.59, HBA 4, HBD 2, PSA 58.29, QED 0.78
Compound (SMILES): Cc1ccc(SCC(CN(C)C)C(=O)c2ccc(OCc3ccccc3)cc2)cc1C.Cl
InChIKey: VWGGYLUVMOQSNA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of the Epidermal growth factor receptor activity in A431 membranes
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 433.62, ALogP 6.04, HBA 4, HBD 0, PSA 29.54, QED 0.29
Compound (SMILES): CC12CC3CC(C)(C1)CC(/N=C(\N)Nc1ccccc1/C=C/c1ccccc1)(C3)C2.Cl
InChIKey: YHSQREYXYJKCCJ-UEIGIMKUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 399.58, ALogP 6.33, HBA 1, HBD 2, PSA 50.41, QED 0.36
Compound (SMILES): COc1ccc(C(OC2CC3CCC(C2)N3C)c2ccccc2)cc1.Cl
InChIKey: HAVGFWRWZMEOLU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Compound was evaluated for its ability to displace [3H]WIN-35428 binding in rat caudate-putamen
Measurement: Ki = 78.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 337.46, ALogP 4.43, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): COc1ccc(CNc2nnc(N3CCN(c4ccccn4)CC3)c3ccc(C#N)cc23)cc1Cl.Cl
InChIKey: BKQXUPYOUABGCM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: 50% inhibitory concentration against phosphodiesterase 5 (PDE5) from porcine platelets
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 485.98, ALogP 4.5, HBA 8, HBD 1, PSA 90.2, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCNCC2C(=O)NO)cc1.Cl
InChIKey: WNDMJNCVTIBVCL-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 329.38, ALogP -0.45, HBA 6, HBD 3, PSA 107.97, QED 0.51
Compound (SMILES): C=CCN(C)C1Cc2ccccc2C(c2ccccc2)C1.Cl
InChIKey: XSOWPLNAMVJYCU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor from guinea pig brain (minus cerebellum) homogenates, using the novel [3H]-(+/-)-4 as radioligand
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 277.41, ALogP 4.25, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): Cl.c1ccc(C2=NC[C@H](CN3CCN(c4ccccc4)CC3)N2)cc1
InChIKey: XWQNGPJBPLHHIO-GMUIIQOCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro for its ability to displace [3H]- spiperone from cloned human dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 320.44, ALogP 2.23, HBA 4, HBD 1, PSA 30.87, QED 0.94
Compound (SMILES): Cc1cc(N2CCCCC2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)NCc5ccccn5)cc4)c3Cl)c2n1.Cl
InChIKey: YFOGBGOHJFALGC-UGAWPWHASA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK at 0.06 nM to bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 751.71, ALogP 7.54, HBA 7, HBD 2, PSA 116.76, QED 0.13
Compound (SMILES): CC(=N)Nc1ccc([N+](=O)[O-])cc1.Cl
InChIKey: IDOICUCUJPRZAD-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 179.18, ALogP 2, HBA 3, HBD 2, PSA 79.02, QED 0.32
Compound (SMILES): COc1cc(C(=O)N2CC[C@](CCN3CCC(C(=O)N4CCN(C)CC4)(c4cccnc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC.Cl
InChIKey: ZSVRDJGQTYTNGL-JFRIYMKVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Binding affinity for NK1 receptor in guinea pig lung was determined by using [125 I]-Bolton Hunter labeled SP
Measurement: IC50 = 2.46 nM (pChEMBL 8.609999656677246)
Descriptors: MW 724.73, ALogP 5.4, HBA 8, HBD 0, PSA 87.68, QED 0.28
Compound (SMILES): COc1cc(C(=O)N2CC[C@](CCN3CCC(C(=O)N4CCOCC4)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC.Cl
InChIKey: UQQHUSGLRNUTHI-JFRIYMKVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Binding affinity for NK1 receptor in guinea pig lung was determined by using [125 I]-Bolton Hunter labeled SP
Measurement: IC50 = 4.34 nM (pChEMBL 8.359999656677246)
Descriptors: MW 710.7, ALogP 6.09, HBA 7, HBD 0, PSA 80.78, QED 0.25
Compound (SMILES): CC(C)(C)NCC(O)COc1ccc2cc(S(N)(=O)=O)sc2c1.Cl
InChIKey: VCCUSFANCQIBNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: 50% inhibition of human carbonic anhydrase II assayed by CO2 hydration catalyzed by human erythrocytes
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 358.49, ALogP 1.68, HBA 6, HBD 3, PSA 101.65, QED 0.73
Compound (SMILES): COc1ccc(CNc2nnc(NCCCO)c3ccc(C#N)cc23)cc1Cl.Cl
InChIKey: KENFVEZJYRPBON-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: 50% inhibitory concentration against phosphodiesterase 5 (PDE5) from porcine platelets
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 397.87, ALogP 3.57, HBA 7, HBD 3, PSA 103.09, QED 0.5
Compound (SMILES): Br.CCCCc1c(O)noc1C1CCNCC1
InChIKey: GTLOXKAZYIURKS-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Affinity for GABA-B receptor by inhibiting GABA uptake into rat brain synaptosomes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 224.3, ALogP 2.19, HBA 4, HBD 2, PSA 58.29, QED 0.82
Compound (SMILES): CSc1ccc(C2CN3CCCC3c3c(Br)cccc32)cc1.Cl
InChIKey: NUULVIXSLQBEMD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q61327
Assay: Tested in vitro for dopamine(DA) neuronal uptake inhibition
Measurement: Ki = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 374.35, ALogP 5.45, HBA 2, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): COc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc(C(=O)N(C)C)cc23)cc1Cl.Cl
InChIKey: BXVWGXHSFWXSFW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: 50% inhibitory concentration against phosphodiesterase 5 (PDE5) from porcine platelets
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 469.97, ALogP 3.57, HBA 7, HBD 2, PSA 90.82, QED 0.57
Compound (SMILES): Br.Oc1noc(C2CCNCC2)c1CCc1ccccc1
InChIKey: IVMGUVOXVUULGW-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Affinity for GABA-B receptor by inhibiting GABA uptake into rat brain synaptosomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.35, ALogP 2.63, HBA 4, HBD 2, PSA 58.29, QED 0.9
Compound (SMILES): COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1.Cl
InChIKey: POQBIDFFYCYHOB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: The compound was evaluated for the ability to displace [3H]- 8-OH -DPAT from 5-hydroxytryptamine 1A receptor ( striata of male wistar rats)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.51, ALogP 3.2, HBA 6, HBD 1, PSA 85.3, QED 0.49
Compound (SMILES): COc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc(C(N)=O)cc23)cc1Cl.Cl
InChIKey: IFLINPXGZHAQSA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: 50% inhibitory concentration against phosphodiesterase 5 (PDE5) from porcine platelets
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 441.92, ALogP 2.96, HBA 7, HBD 3, PSA 113.6, QED 0.54
Compound (SMILES): COc1cc(C(=O)N2CC[C@](CCN3CCC(C(=O)N4CCN(C)CC4)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC.Cl
InChIKey: RFAAWBVKOSQZKH-KYYDUREMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Binding affinity for NK1 receptor in guinea pig lung was determined by using [125 I]-Bolton Hunter labeled SP
Measurement: IC50 = 3.94 nM (pChEMBL 8.399999618530273)
Descriptors: MW 723.74, ALogP 6, HBA 7, HBD 0, PSA 74.79, QED 0.25
Compound (SMILES): Cl.NS(=O)(=O)c1cc2cc(CN3CCOCC3)ccc2s1
InChIKey: WBFHKSFZEPDRAL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: 50% inhibition of human carbonic anhydrase II assayed by CO2 hydration catalyzed by human erythrocytes
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 312.42, ALogP 1.38, HBA 5, HBD 1, PSA 72.63, QED 0.93
Compound (SMILES): Br.NC1Cc2cc(O)c(O)cc2C(c2ccccc2)C1
InChIKey: IFTQXCVDKYKVJW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor from guinea pig brain (minus cerebellum) homogenates, using the novel [3H]-(+/-)-4 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 2.5, HBA 3, HBD 3, PSA 66.48, QED 0.69
Compound (SMILES): Cl.NC1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: XXOYOMFGJGJQRD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: 50% inhibitory concentration against human carbonic anhydrase II (HCA II) after pre-incubation at 3 degree C
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 282.37, ALogP -0.43, HBA 6, HBD 2, PSA 120.32, QED 0.72
Compound (SMILES): COc1cc(C(=O)N2CC[C@](CCN3CCC(C(N)=O)(c4cccnc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC.Cl
InChIKey: GTYLIPNOJPRZAS-UCRKPPETSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Binding affinity for NK1 receptor in guinea pig lung was determined by using [125 I]-Bolton Hunter labeled SP
Measurement: IC50 = 4.01 nM (pChEMBL 8.399999618530273)
Descriptors: MW 641.6, ALogP 5.11, HBA 7, HBD 1, PSA 107.22, QED 0.33
Compound (SMILES): COc1ccc(CNc2nnc(N3CCC(O)CC3)c3cc(Cl)c(Cl)cc23)cc1Cl.Cl
InChIKey: NFUUGFNDWJIPNG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: 50% inhibitory concentration against phosphodiesterase 5 (PDE5) from porcine platelets
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 467.78, ALogP 5.17, HBA 6, HBD 2, PSA 70.51, QED 0.54
Compound (SMILES): COc1cc(C(=O)N2CC[C@](CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC.Cl
InChIKey: DAYXLOOGUORCMH-WAQYZQTGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Binding affinity for NK1 receptor in guinea pig lung was determined by using [125 I]-Bolton Hunter labeled SP
Measurement: IC50 = 3.11 nM (pChEMBL 8.510000228881836)
Descriptors: MW 640.61, ALogP 5.71, HBA 6, HBD 1, PSA 94.33, QED 0.31