lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C(=O)N(c1ccccc1C(=O)O)c1cccc2ccc(O)cc12
InChIKey: IGOULVZYQKJJKC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Dissociation constant towards protein-tyrosine phosphatase 1B of human was determined
Measurement: Kd = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 351.31, ALogP 2.99, HBA 4, HBD 3, PSA 115.14, QED 0.62
Compound (SMILES): O=C(O)C(=O)N(c1ccccc1C(=O)O)c1cccc2ccccc12
InChIKey: WQWCUHJIERBOSM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Dissociation constant towards protein-tyrosine phosphatase 1B of human was determined
Measurement: Kd = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 335.32, ALogP 3.29, HBA 3, HBD 2, PSA 94.91, QED 0.72
Compound (SMILES): CN(C)CCNC(=O)Cn1nnnc1SC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: NOZQEEVAGHWFNT-ORYMTKCHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was tested in vitro for inhibition of human plasma renin.
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 784, ALogP 1.85, HBA 13, HBD 6, PSA 221.38, QED 0.09
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: ZHOKHSGWBNPFQU-GONBZBRSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 448.44, ALogP 1.65, HBA 8, HBD 6, PSA 186.7, QED 0.15
Compound (SMILES): O=C(CCc1ccc(O)c(O)c1)c1ccc(O)c(O)c1O
InChIKey: CISQVWHIYYYZMR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 290.27, ALogP 2.03, HBA 6, HBD 5, PSA 118.22, QED 0.43
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3)c2ccc(O)cc2)cc1
InChIKey: AJSSYKQNNVWKLL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards opioid receptor delta 1
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 362.47, ALogP 3.86, HBA 3, HBD 3, PSA 61.36, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OC(C(=O)O)C(OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
InChIKey: YDDGKXBLOXEEMN-FCXRPNKRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 474.37, ALogP 1.23, HBA 10, HBD 6, PSA 208.12, QED 0.17
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3c(F)c(F)nc(F)c3F)nc2-c2ccncc2)cc1
InChIKey: YXKXKUHMIZHMLM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: In vivo inhibition of murine Mitogen-activated protein kinase p38 alpha activity, GST-ATF-2 as substrate in the presence of 120 uM ATP
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 388.3, ALogP 4.9, HBA 3, HBD 1, PSA 54.46, QED 0.4
Compound (SMILES): CSc1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1
InChIKey: ZSNLDKXJGHWPBO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cGMP-phosphodiesterase from porcine aorta
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 325.39, ALogP 3.69, HBA 6, HBD 1, PSA 56.27, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1
InChIKey: VNHKZAPJXIMHHT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cGMP-phosphodiesterase from porcine aorta
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 357.39, ALogP 2.37, HBA 7, HBD 1, PSA 90.41, QED 0.77
Compound (SMILES): COc1ccc(OC(=O)CCCC(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1
InChIKey: WAXRVZHMMXDEAJ-BUHFOSPRSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of autophosphorylation of HER-2 expressed in NIH3T3 cell lines
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 385.37, ALogP 3.62, HBA 7, HBD 0, PSA 104.97, QED 0.28
Compound (SMILES): CCN(CC)C(=O)c1ccc(/C(=C2/C[C@H]3CC[C@@H](C2)N3)c2ccccc2)cc1
InChIKey: HFTDPNTWNMNISE-JEOYDALESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 374.53, ALogP 4.88, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3cccnc3)cc2)cc1
InChIKey: BVMFDIYNCISFGG-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Evaluated for its agonist activity against human Beta-3 adrenergic receptor
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 469.61, ALogP 3.58, HBA 6, HBD 3, PSA 100.55, QED 0.35
Compound (SMILES): O=C(CCCC(=O)Oc1ccc(/C=C/[N+](=O)[O-])cc1)OCc1ccco1
InChIKey: WJWZAYUXPUUEDN-ZHACJKMWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of autophosphorylation of HER-2 expressed in NIH3T3 cell lines
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 359.33, ALogP 3.35, HBA 7, HBD 0, PSA 108.88, QED 0.29
Compound (SMILES): CN(C)CCn1nnnc1SC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: ILSJUWBVGJBUPQ-KRCBVYEFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was tested in vitro for inhibition of human plasma renin.
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 726.95, ALogP 2.73, HBA 12, HBD 5, PSA 192.28, QED 0.12
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: KAAZGXDPUNNEFN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 343.88, ALogP 4.13, HBA 4, HBD 0, PSA 18.84, QED 0.72
Compound (SMILES): O=C(O)CCC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCOc1cccnc1
InChIKey: KHAXNTUCMDVAPK-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of Thromboxane A2 synthase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 454.98, ALogP 4.13, HBA 5, HBD 2, PSA 105.59, QED 0.42
Compound (SMILES): COc1ccc(Cn2cc[nH]c2=S)cc1C
InChIKey: AHOIPLXXTUVWKJ-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P09172
Assay: Inhibition of dopamine beta hydroxylase
Measurement: IC50 = 69183.1 nM (pChEMBL 4.159999847412109)
Descriptors: MW 234.32, ALogP 2.91, HBA 3, HBD 1, PSA 29.95, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: ZVPSJVRRYDYIEK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human Carbonic anhydrase II (HCA II)
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 335.34, ALogP 1.17, HBA 5, HBD 2, PSA 132.4, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)OCc2ccccc2)cc1
InChIKey: GUTSMCFRIYQBQO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human Carbonic anhydrase II (HCA II)
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 519.54, ALogP -1.84, HBA 8, HBD 5, PSA 202.86, QED 0.2
Compound (SMILES): CCCCc1ccc(COC(=O)CNC(=O)CNC(=O)CNC(=O)c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: CYACTKCAWJIQBE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human Carbonic anhydrase II (HCA II)
Measurement: Kd = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 518.59, ALogP 0.38, HBA 7, HBD 4, PSA 173.76, QED 0.28
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3c2cccn2C)c2ccccc2)cc1
InChIKey: SPZYJJZUZMQPMG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards opioid receptor delta 1
Measurement: Ki = 20.77 nM (pChEMBL 7.679999828338623)
Descriptors: MW 425.58, ALogP 5.41, HBA 3, HBD 1, PSA 37.27, QED 0.59
Compound (SMILES): COc1cc2c(NCc3ccc4c(c3)OCO4)ncnc2c(OC)c1OC
InChIKey: OTQULNJSJQEICR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cyclic GMP-phosphodiesterase (PDE V) isolated from porcine aorta.
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 369.38, ALogP 3, HBA 8, HBD 1, PSA 83.96, QED 0.71
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSc1nnnn1CC(=O)NCCN1CCOCC1
InChIKey: YFWKTARZGADHHD-YRCZKMHPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was tested in vitro for inhibition of human plasma renin.
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 826.04, ALogP 1.62, HBA 14, HBD 6, PSA 230.61, QED 0.09
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSc1nnnn1CC(N)=O
InChIKey: UJRBUHVGJLLENJ-FWEHEUNISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was tested in vitro for inhibition of human plasma renin.
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 712.88, ALogP 1.65, HBA 12, HBD 6, PSA 232.13, QED 0.11
Compound (SMILES): Fc1ccc(-c2nc(-c3c(F)c(F)nc(F)c3F)oc2-c2ccncc2)cc1
InChIKey: HIXQBUDWTIJCPQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: In vivo inhibition of murine Mitogen-activated protein kinase p38 alpha activity, GST-ATF-2 as substrate in the presence of 120 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 389.28, ALogP 5.16, HBA 4, HBD 0, PSA 51.81, QED 0.36
Compound (SMILES): CSc1ccc2ncnc(OCc3ccc4c(c3)OCO4)c2c1
InChIKey: XBZAWJVQORGHFE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cGMP-phosphodiesterase from porcine aorta
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 326.38, ALogP 3.66, HBA 6, HBD 0, PSA 53.47, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CS(=O)(=O)c1nnnn1CCc1cc[n+]([O-])cc1
InChIKey: JSAGYYNASYITPZ-YRCZKMHPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was tested in vitro for inhibition of human plasma renin.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 808.96, ALogP 1.73, HBA 13, HBD 5, PSA 250.12, QED 0.07
Compound (SMILES): Cn1ccnc1SC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: RZVUQSWEVREBLV-DZUOILHNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was tested in vitro for inhibition of human plasma renin.
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 667.88, ALogP 3.91, HBA 9, HBD 5, PSA 163.26, QED 0.15
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSc1ncc2ccccn12
InChIKey: GVHJABRMLWSFPD-YDPTYEFTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was tested in vitro for inhibition of human plasma renin.
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 703.91, ALogP 4.83, HBA 9, HBD 5, PSA 162.74, QED 0.11
Compound (SMILES): C=CCN1[C@@H]2CC[C@H]1C/C(=C(/c1ccccc1)c1ccc(C(=O)N(CC)CC)cc1)C2
InChIKey: ZCAJUSLEHCCIDZ-XDGQVVELSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 414.59, ALogP 5.78, HBA 2, HBD 0, PSA 23.55, QED 0.54
Compound (SMILES): CCN(CC)C(=O)c1ccc(/C(=C2/C[C@H]3CC[C@@H](C2)N3C)c2ccccc2)cc1
InChIKey: INMXXSMLCGOQDR-UOFJDMSKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 388.56, ALogP 5.23, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): CCN(CC)C(=O)c1ccc(/C(=C2\C[C@H]3CC[C@@H](C2)N3CCc2ccccc2)c2ccccc2)cc1
InChIKey: ZJOPBPNTQRUJNM-QITDLIALSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 478.68, ALogP 6.84, HBA 2, HBD 0, PSA 23.55, QED 0.35
Compound (SMILES): Nc1nc(N)c(F)c(-n2nc(-c3ccncc3)c(-c3ccc(F)cc3)n2)c1F
InChIKey: FIWNDQKXIBUIND-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: In vivo inhibition of murine Mitogen-activated protein kinase p38 alpha activity, GST-ATF-2 as substrate in the presence of 120 uM ATP
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 383.34, ALogP 2.97, HBA 7, HBD 2, PSA 108.53, QED 0.56
Compound (SMILES): COc1ccccc1Cn1cc[nH]c1=S
InChIKey: LIXIHRXZBPTNFN-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P09172
Assay: Inhibition of dopamine beta hydroxylase
Measurement: IC50 = 74131.02 nM (pChEMBL 4.130000114440918)
Descriptors: MW 220.3, ALogP 2.6, HBA 3, HBD 1, PSA 29.95, QED 0.81
Compound (SMILES): O=C(O)CC[C@@H](CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCOc1cccnc1
InChIKey: KHAXNTUCMDVAPK-QGZVFWFLSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthetase in microsomal platelet preparation
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 454.98, ALogP 4.13, HBA 5, HBD 2, PSA 105.59, QED 0.42
Compound (SMILES): O=C(O)CNC(=O)[C@H]1[C@H](S)CC[C@@H]1c1ccccc1
InChIKey: DQCLSHKBVBPUBL-NQBHXWOUSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Compound was tested for inhibition of rat kidney neutral endopeptidase
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 279.36, ALogP 1.68, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)NCC(=O)OCc2ccccc2)cc1
InChIKey: ZWNXZFMORKQEQT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human Carbonic anhydrase II (HCA II)
Measurement: Kd = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 462.48, ALogP -0.96, HBA 7, HBD 4, PSA 173.76, QED 0.33
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3CCOc2ccccc2)c2ccccc2)cc1
InChIKey: XQBKXNRXIKXCSV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards opioid receptor delta 1
Measurement: Ki = 63.4 nM (pChEMBL 7.199999809265137)
Descriptors: MW 466.63, ALogP 5.94, HBA 3, HBD 1, PSA 41.57, QED 0.45
Compound (SMILES): CN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: FEHIRDAILRCTKI-FJDAGKCQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Evaluated for inhibitory activity against Opioid receptor mu 1 of guinea pig ileum (GPI)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 952.13, ALogP -3.92, HBA 12, HBD 14, PSA 407.85, QED 0.02
Compound (SMILES): CN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: WZOGXQPCETVHOV-WRQFUQGOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Evaluated for inhibitory activity against Opioid receptor mu 1 of guinea pig ileum (GPI)
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1008.24
Compound (SMILES): CN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: OBZTVKAUYYDOFM-DUGSHLAESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Evaluated for inhibitory activity against Opioid receptor mu 1 of guinea pig ileum (GPI)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 994.21, ALogP -2.89, HBA 12, HBD 14, PSA 407.85, QED 0.02
Compound (SMILES): Oc1cccc(/C=N/N=C/c2cccc(O)c2O)c1O
InChIKey: LRQXLWBMGFQQHO-BGPOSVGRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 272.26, ALogP 1.96, HBA 6, HBD 4, PSA 105.64, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(CCNCc2cccc(NC(=N)c3cccs3)c2)cc(C(C)(C)C)c1O
InChIKey: AXVXSNLVCBYXJM-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 463.69, ALogP 6.82, HBA 4, HBD 4, PSA 68.14, QED 0.18
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)CCN(CC(=O)O)C3=O)cc1
InChIKey: GHDCUSYVABYCFY-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 366.38, ALogP 1.31, HBA 4, HBD 4, PSA 136.58, QED 0.47
Compound (SMILES): O=C(O)CN1CCc2cc(OCCC3CCNCC3)ccc2C1=O
InChIKey: RFWDFMYJSWZQGL-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 332.4, ALogP 1.54, HBA 4, HBD 2, PSA 78.87, QED 0.83
Compound (SMILES): O=C(O)CN1CCc2cc(OCC3CCNCC3)ccc2C1=O
InChIKey: SNFSPXPQBAXEMM-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 318.37, ALogP 1.15, HBA 4, HBD 2, PSA 78.87, QED 0.85
Compound (SMILES): N=C(N)NCCCCOc1ccc2c(c1)C(=O)N(CC(=O)O)CC2
InChIKey: RHFVBCQBLUXGMQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 334.38, ALogP 0.41, HBA 4, HBD 4, PSA 128.74, QED 0.31
Compound (SMILES): CC(CN1CCN(CC(F)(F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1
InChIKey: WLPFIOOWKOLXJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 482.55, ALogP 4.49, HBA 5, HBD 1, PSA 52.98, QED 0.4
Compound (SMILES): CCCOC(=O)c1[nH]c(C(=O)Sc2ccccn2)c(C(=O)OC(C)(C)C)c1C
InChIKey: IOUAJOBNQUYYBP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: In vitro inhibition of rat metabotropic glutamate receptor 1 in CHO cells using the CDP-DAG accumulation method.
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 404.49, ALogP 4.17, HBA 7, HBD 1, PSA 98.35, QED 0.57
Compound (SMILES): NC(=O)c1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1
InChIKey: BJZMEUSWMMARSO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cGMP-phosphodiesterase from porcine aorta
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 322.32, ALogP 2.07, HBA 6, HBD 2, PSA 99.36, QED 0.76
Compound (SMILES): O=C(c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2ccccc2)cc1)N1CCOCC1
InChIKey: NODWWNXPLNVIFY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 35.2 nM (pChEMBL 7.449999809265137)
Descriptors: MW 492.66, ALogP 5.83, HBA 3, HBD 0, PSA 32.78, QED 0.43
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3CCCc2ccccc2)c2ccccc2)cc1
InChIKey: YMEAXELZMGDHIH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 492.71, ALogP 7.23, HBA 2, HBD 0, PSA 23.55, QED 0.31
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2cccnc2)cc1)c1ccc(Br)cc1
InChIKey: XAIVJWNZTMSMKF-FQEVSTJZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Evaluated for its agonist activity against human Beta-3 adrenergic receptor
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 506.42, ALogP 3.22, HBA 6, HBD 3, PSA 100.55, QED 0.35
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2cccnc2)cc1)c1ccc(Cl)cc1
InChIKey: CNMFEYUJQSQUBJ-FQEVSTJZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Evaluated for its agonist activity against human Beta-3 adrenergic receptor
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 461.97, ALogP 3.11, HBA 6, HBD 3, PSA 100.55, QED 0.38
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2cccnc2)cc1)c1ccc(F)cc1
InChIKey: WWPYNKRNJNPFSG-FQEVSTJZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Evaluated for Adenylyl cyclase activation as % of the maximal stimulation with isoproterenol at 100 nM
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 445.52, ALogP 2.59, HBA 6, HBD 3, PSA 100.55, QED 0.39
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccccn2)c2ccccc2)cc1
InChIKey: CKQUTXHPDBLPAE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards opioid receptor delta 1
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 437.59, ALogP 5.46, HBA 3, HBD 1, PSA 45.23, QED 0.56
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2c[nH]cn2)c2ccccc2)cc1
InChIKey: FFDISJYZGRAPGO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards opioid receptor delta 1
Measurement: Ki = 3.88 nM (pChEMBL 8.40999984741211)
Descriptors: MW 426.56, ALogP 4.79, HBA 3, HBD 2, PSA 61.02, QED 0.6
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3CCO)c2ccccc2)cc1
InChIKey: RGPNEXFINZTKDV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards opioid receptor delta 1
Measurement: Ki = 26.17 nM (pChEMBL 7.579999923706055)
Descriptors: MW 390.53, ALogP 3.86, HBA 3, HBD 2, PSA 52.57, QED 0.79
Compound (SMILES): CCOc1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1
InChIKey: SPQQDFSGARZBKZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cGMP-phosphodiesterase from porcine aorta
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 323.35, ALogP 3.37, HBA 6, HBD 1, PSA 65.5, QED 0.78
Compound (SMILES): CCCOC(=O)c1[nH]cc(C(=O)OC(C)C(C)(C)C)c1C
InChIKey: UUBWTXAAXQMDJM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: In vitro inhibition of rat metabotropic glutamate receptor 1 in CHO cells using the CDP-DAG accumulation method.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 295.38, ALogP 3.48, HBA 4, HBD 1, PSA 68.39, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: DOUMFZQKYFQNTF-ZZXKWVIFSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.32, ALogP 1.76, HBA 7, HBD 5, PSA 144.52, QED 0.3
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(COc3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: BNDBBYINHFCCSQ-PMERELPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Tested in vitro for its ability to stimulate increase in cAMP in CHO cells expressing the cloned human beta-3 adrenergic receptor
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 638.67, ALogP 4.93, HBA 9, HBD 3, PSA 131.26, QED 0.15
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(COc3ccc(F)c(F)c3)n2)cc1
InChIKey: YMJNZSRXRGBYCR-PMERELPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Tested in vitro for its ability to stimulate increase in cAMP in CHO cells expressing the cloned human beta-3 adrenergic receptor
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 606.65, ALogP 4.19, HBA 9, HBD 3, PSA 131.26, QED 0.17
Compound (SMILES): COc1ccc(Cn2cc[nH]c2=S)cc1F
InChIKey: IRYFWPMPRFLYGC-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P09172
Assay: Inhibition of dopamine beta hydroxylase
Measurement: IC50 = 74131.02 nM (pChEMBL 4.130000114440918)
Descriptors: MW 238.29, ALogP 2.74, HBA 3, HBD 1, PSA 29.95, QED 0.83
Compound (SMILES): Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
InChIKey: LUKBXSAWLPMMSZ-OWOJBTEDSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Noradrenaline induced vasorelaxant activity in intact rat aortic rings
Measurement: IC50 = 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 228.25, ALogP 2.97, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): CC(CN1CCN(CC(F)(F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: GRSJCQNPOIIGRR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 464.56, ALogP 4.35, HBA 5, HBD 1, PSA 52.98, QED 0.42
Compound (SMILES): COc1ccc(Cn2cc[nH]c2=S)cc1Br
InChIKey: ZWZUDVZRZUZMPW-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P09172
Assay: Inhibition of dopamine beta hydroxylase
Measurement: IC50 = 83176.38 nM (pChEMBL 4.079999923706055)
Descriptors: MW 299.19, ALogP 3.37, HBA 3, HBD 1, PSA 29.95, QED 0.88
Compound (SMILES): CN1CCN(C2=Nc3cc(F)ccc3Cc3ccccc32)CC1
InChIKey: OBWGMKKHCLHVIE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine D2 receptor in rat striatal tissue.
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 309.39, ALogP 3.06, HBA 3, HBD 0, PSA 18.84, QED 0.74
Compound (SMILES): CN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: KBYBJHQGCXOQQA-JPRYDEJLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Evaluated for inhibitory activity against Opioid receptor mu 1 of guinea pig ileum (GPI)
Measurement: IC50 = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1008.24
Compound (SMILES): O=C(c1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1)N1CCOCC1
InChIKey: LLMQNBBPZAZFDB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cGMP-phosphodiesterase from porcine aorta
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 392.42, ALogP 2.44, HBA 7, HBD 1, PSA 85.81, QED 0.73
Compound (SMILES): CCCCCP(=O)(O)O[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: QPTANOGCTBGRLW-KBPBESRZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme in rabbit lung with hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 378.41, ALogP 1.95, HBA 5, HBD 3, PSA 130.16, QED 0.35
Compound (SMILES): NCCCC[C@H](OP(=O)(O)CCCCc1cccnc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: WTYROLQJELVKOU-ROUUACIJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme in rabbit lung with hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 441.47, ALogP 2.18, HBA 6, HBD 3, PSA 143.05, QED 0.31
Compound (SMILES): C=CCN1[C@@H]2CC[C@H]1CC(N(c1ccccc1)c1ccc(C(=O)N(CC)CC)cc1)C2
InChIKey: ZBBYTOZMJTVBRI-IQCGEYIDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 417.6, ALogP 5.49, HBA 3, HBD 0, PSA 26.79, QED 0.53
Compound (SMILES): NCCCC[C@H](OP(=O)(O)CCCCC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: NXVNNABMMKCSEO-OALUTQOASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme in rabbit lung with hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 446.53, ALogP 3.51, HBA 5, HBD 3, PSA 130.16, QED 0.29
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)C2C[C@H]3CC[C@@H](C2)N3)cc1
InChIKey: MYTSDSWMJSRDRF-DETIRCLXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 377.53, ALogP 4.59, HBA 3, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): CN1CCN(C2=Nc3cccnc3Nc3ccc(Cl)cc32)CC1
InChIKey: QTPHXTPUQBAPOK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human cloned Dopamine receptor D4 expressed in Sf9 cell membranes
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 327.82, ALogP 3.12, HBA 5, HBD 1, PSA 43.76, QED 0.81
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Nc3ncccc32)CC1
InChIKey: BDBJMQOWEILZJV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibitory activity against Dopamine receptor D2 in calf caudate tissue, using [3H]spiperone as the radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.37, ALogP 2.46, HBA 5, HBD 1, PSA 43.76, QED 0.81
Compound (SMILES): CN1CCN(C2=Nc3cccnc3Nc3ccccc32)CC1
InChIKey: NKJVNGZDNDSXJO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine D2 receptor in rat striatal tissue.
Measurement: Ki = 3652 nM (pChEMBL 5.440000057220459)
Descriptors: MW 293.37, ALogP 2.46, HBA 5, HBD 1, PSA 43.76, QED 0.81
Compound (SMILES): CC(C)S(=O)(=O)N[C@@H]1CCC[C@@H]1c1ccccc1
InChIKey: FKSYMILUYVSIDD-ZIAGYGMSSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Potentiation of responses mediated by 100 uM L-glutamate in transfected HEK293 cells expressing human homomeric iGluR4 flip receptors.
Measurement: EC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 267.39, ALogP 2.65, HBA 2, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(-c3cccc(F)c3)n2)cc1
InChIKey: VPWYLAXSAWMVAG-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Tested in vitro for its ability to stimulate increase in cAMP in CHO cells expressing the cloned human beta-3 adrenergic receptor
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 558.64, ALogP 4.13, HBA 8, HBD 3, PSA 122.03, QED 0.21
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(Cc3ccc(F)cc3)n2)cc1
InChIKey: OGAMFQMNCVZDFQ-PMERELPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Tested in vitro for its ability to stimulate increase in cAMP in CHO cells expressing the cloned human beta-3 adrenergic receptor
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 572.67, ALogP 4.06, HBA 8, HBD 3, PSA 122.03, QED 0.19
Compound (SMILES): CCC[C@@H](C(=O)NN(CC(C)C)C(=O)OCC)N1CC[C@@H](NCCCC2CCCCC2)C1=O
InChIKey: MBVXJKVSDUMKNK-YADHBBJMSA-N
Target: MHC class II (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6MGC4
Assay: Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purified DRB1*0101
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 466.67, ALogP 3.85, HBA 5, HBD 2, PSA 90.98, QED 0.34
Compound (SMILES): CCCCN(CCCC)NC(=O)[C@H](CCC)N1CC[C@@H](NCCCC2CCCCC2)C1=O
InChIKey: REXRFHCGKNRUGY-RPWUZVMVSA-N
Target: MHC class II (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6MGC4
Assay: Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purified DRB1*0101
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.71, ALogP 4.64, HBA 4, HBD 2, PSA 64.68, QED 0.27
Compound (SMILES): CC(C)/N=C/Nc1ccc(-c2c[nH]cn2)cc1
InChIKey: GOZUADYOHPCXLE-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Antagonistic activity of guinea pig Histamine H2 receptor expressed as pA2 at pH 7.0
Measurement: Kd = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 228.3, ALogP 2.93, HBA 2, HBD 2, PSA 53.07, QED 0.62
Compound (SMILES): CCCCN(NC(=O)[C@H](CCC)N1CC[C@@](CCCN=C(N)N)(NCCCC2CCCCC2)C1=O)C(=O)OCC
InChIKey: PCEKTPHWBQRXJO-PWUYWRBVSA-N
Target: MHC class II (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6MGC4
Assay: Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purified DRB1*0101
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 565.8, ALogP 3.42, HBA 6, HBD 4, PSA 155.38, QED 0.09
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(Cc3c(F)cccc3F)n2)cc1
InChIKey: CJKJKGXQVYGNAU-PMERELPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Tested in vitro for its ability to stimulate increase in cAMP in CHO cells expressing the cloned human beta-3 adrenergic receptor
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 590.66, ALogP 4.2, HBA 8, HBD 3, PSA 122.03, QED 0.19
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(C(O)c3ccc(F)cc3)n2)cc1
InChIKey: IRIFYJVQERPQGU-UFXYQILXSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Tested in vitro for its ability to stimulate increase in cAMP in CHO cells expressing the cloned human beta-3 adrenergic receptor
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 588.66, ALogP 3.55, HBA 9, HBD 4, PSA 142.26, QED 0.16
Compound (SMILES): O=c1c(O)cccc2cc(O)c(O)c(O)c12
InChIKey: WDGFFVCWBZVLCE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 220.18, ALogP 1.02, HBA 5, HBD 4, PSA 97.99, QED 0.5
Compound (SMILES): CN1CCN(C2=Nc3cccnc3N(C=O)c3ccccc32)CC1
InChIKey: LCBGLYREBZKLKZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine D2 receptor in rat striatal tissue.
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 321.38, ALogP 2.02, HBA 5, HBD 0, PSA 52.04, QED 0.75
Compound (SMILES): CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: MKBBPVGRNITWKT-ZULIPRJHSA-N
Target: MHC class II (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6MGC4
Assay: Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purified DRB1*0101
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 505.62, ALogP 0.71, HBA 6, HBD 4, PSA 159.93, QED 0.31
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(Oc2ccccc2C(=O)O)cc1
InChIKey: OZBZTVSANMARLR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity evaluated by its ability to displace the specific binding ligand 125I-SAR1, Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membrane
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 401.47, ALogP 5.15, HBA 5, HBD 1, PSA 77.24, QED 0.48
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1cc(I)c(O)c(C(=O)OC)c1
InChIKey: JYMFEGYVMQOXIL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity evaluated by its ability to displace the specific binding ligand 125I-SAR1, Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membrane
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 465.29, ALogP 3.76, HBA 6, HBD 1, PSA 77.24, QED 0.47
Compound (SMILES): CC(=O)N1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1
InChIKey: KNVYPKQUKBUAAW-PMACEKPBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]- Substance P from human Neurokinin 1 (hNK1) receptor expressed in CHO cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 445.4, ALogP 5.99, HBA 2, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): O=C(O)CN1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1
InChIKey: MYNXKDZGXSJMTD-ICSRJNTNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]- Substance P from human Neurokinin 1 (hNK1) receptor expressed in CHO cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 461.4, ALogP 5.53, HBA 3, HBD 1, PSA 49.77, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSc1nnnn1CC(=O)O
InChIKey: ALVONKJSVBZOQC-FWEHEUNISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was tested in vitro for inhibition of human plasma renin.
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 713.86, ALogP 2.25, HBA 12, HBD 6, PSA 226.34, QED 0.11
Compound (SMILES): Cn1cnnc1SC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: URFMEBBTUNNWQS-LJWNLINESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was tested in vitro for inhibition of human plasma renin.
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 668.87, ALogP 3.31, HBA 10, HBD 5, PSA 176.15, QED 0.15
Compound (SMILES): CC(C)S(=O)(=O)N[C@@H]1CCC[C@@H]1c1cc(F)cc(F)c1
InChIKey: AFCVMGIKVHHDRF-ZIAGYGMSSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Potentiation of responses mediated by 100 uM L-glutamate in transfected HEK293 cells expressing human homomeric iGluR4 flip receptors.
Measurement: EC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 303.37, ALogP 2.93, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): N#Cc1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1
InChIKey: WUNFRAAMBTVEBT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cGMP-phosphodiesterase from porcine aorta
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 304.31, ALogP 2.84, HBA 6, HBD 1, PSA 80.06, QED 0.8
Compound (SMILES): CN(C)C(=O)c1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1
InChIKey: HPAUFYJLLIEXIV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cGMP-phosphodiesterase from porcine aorta
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 350.38, ALogP 2.67, HBA 6, HBD 1, PSA 76.58, QED 0.78
Compound (SMILES): NCCCC[C@H](OP(=O)(O)CCCCc1ccc(F)cc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: FOHMGTSVNIHCMN-OALUTQOASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme in rabbit lung with hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 458.47, ALogP 2.92, HBA 5, HBD 3, PSA 130.16, QED 0.31
Compound (SMILES): Cc1cccc2c1C(O)=C1C(=O)C3C(O)=C(C(=O)NNC4(C(=O)[O-])CCCC4)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2(C)O.[Na+]
InChIKey: WPXAUYUIHCQSAC-JGPKASKRSA-M
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 553.61, ALogP 1.65, HBA 9, HBD 6, PSA 176.5, QED 0.23
Compound (SMILES): CCC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)N1CC[C@@H](NC/C=C/C2CCCCCC2)C1=O
InChIKey: UXQFLEQGUAILCU-LXJHWPNQSA-N
Target: MHC class II (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6MGC4
Assay: Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purified DRB1*0101
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 448.65, ALogP 2.89, HBA 4, HBD 3, PSA 104.53, QED 0.32
Compound (SMILES): CN1CCN(C2=Nc3cccnc3Nc3ccc(F)cc32)CC1
InChIKey: TVZGDHUGBYQWPQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine D2 receptor in rat striatal tissue.
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 311.36, ALogP 2.6, HBA 5, HBD 1, PSA 43.76, QED 0.81
Compound (SMILES): CC(C)S(=O)(=O)N[C@@H]1CCC[C@@H]1c1ccc(C#N)cc1
InChIKey: WFOOYVYAHHNOAW-HUUCEWRRSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Potentiation of responses mediated by 100 uM L-glutamate in transfected HEK293 cells expressing human homomeric iGluR4 flip receptors.
Measurement: EC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 292.4, ALogP 2.52, HBA 3, HBD 1, PSA 69.96, QED 0.93
Compound (SMILES): COc1ccccc1Cn1ccc2c(c1=O)c1cccc(OC)c1n2CCN1CCOCC1
InChIKey: YUASKJNKSPZTCR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against human cannabinoid receptor 2 in chinese hamster ovary cells using WIN-55212-2 mesylate[57-3H]
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 447.54, ALogP 3.35, HBA 7, HBD 0, PSA 57.86, QED 0.43
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1cc(Br)c(O)c(C(=O)OC)c1
InChIKey: NRLLDOFDTNWCGN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity evaluated by its ability to displace the specific binding ligand 125I-SAR1, Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membrane
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 418.29, ALogP 3.91, HBA 6, HBD 1, PSA 77.24, QED 0.65
Compound (SMILES): C/C(=N\C1CCCCC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: JJNOOLPKOSKBFW-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 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 274.45, ALogP 4.3, HBA 1, HBD 1, PSA 24.39, QED 0.59
Compound (SMILES): C/C(=N\c1ccc(Br)cc1C)Nc1ccc(Br)cc1C
InChIKey: ZNCZYOQIKIPHMM-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 396.13, ALogP 5.99, HBA 1, HBD 1, PSA 24.39, QED 0.49
Compound (SMILES): C[Si](C)(C)C
InChIKey: CZDYPVPMEAXLPK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 88.23
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1)c1ccc(I)cc1
InChIKey: PACSDZIXKPFELR-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Evaluated for its agonist activity against human Beta-3 adrenergic receptor
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 552.43, ALogP 3.66, HBA 5, HBD 3, PSA 87.66, QED 0.25
Compound (SMILES): c1nc(NCc2ccc3c(c2)OCO3)c2cc3c(cc2n1)OCO3
InChIKey: FKQAXLINOJNNLE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cGMP-phosphodiesterase from porcine aorta
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 323.31, ALogP 2.7, HBA 7, HBD 1, PSA 74.73, QED 0.79
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3CCCc2ccccc2)c2ccccc2)cc1
InChIKey: IFWGUYKGAGUQFA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards opioid receptor delta 1
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 464.65, ALogP 6.5, HBA 2, HBD 1, PSA 32.34, QED 0.41
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2ccccc2)cc1
InChIKey: XPLYRBFRPVITKN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards opioid receptor delta 1
Measurement: Ki = 1517 nM (pChEMBL 5.820000171661377)
Descriptors: MW 498.67, ALogP 7.61, HBA 2, HBD 1, PSA 32.34, QED 0.28
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2ccccc2)cc1
InChIKey: GLAXFVSHHLTFKB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards opioid receptor delta 1
Measurement: Ki = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 478.68, ALogP 6.89, HBA 2, HBD 1, PSA 32.34, QED 0.42
Compound (SMILES): NC(=O)C(=O)N1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1
InChIKey: ILEJUPVCFWLSHB-ROUUACIJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]- Substance P from human Neurokinin 1 (hNK1) receptor expressed in CHO cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 474.4, ALogP 4.46, HBA 3, HBD 1, PSA 72.63, QED 0.53