lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCCCNC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: HBUMOBPTTFUJHS-FIYJFMLKSA-N
Target: CaM kinase I alpha (SINGLE PROTEIN), Zea mays
UniProt: O04417
Assay: Inhibition of Calcium-dependent protein kinase 1 (CDPK-1) from maize seedlings
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 1359.58
Compound (SMILES): C[C@H](C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)O)N1CCC[C@H]1C(=O)N1CCC[C@@H]1C(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MKVGDINXVXQIHD-OALVHANWSA-N
Target: CaM kinase I alpha (SINGLE PROTEIN), Zea mays
UniProt: O04417
Assay: Inhibition of Calcium-dependent protein kinase 1 (CDPK-1) from maize seedlings
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 1440.65
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCCCCCCNC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: VPJLJWJUVPAMHK-MOSAXMBESA-N
Target: CaM kinase I alpha (SINGLE PROTEIN), Zea mays
UniProt: O04417
Assay: Inhibition of Calcium-dependent protein kinase 1 (CDPK-1) from maize seedlings
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 1401.66
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCNC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: SKHJPFQNPQEHHQ-VOMWTDLXSA-N
Target: CaM kinase I alpha (SINGLE PROTEIN), Zea mays
UniProt: O04417
Assay: Inhibition of Calcium-dependent protein kinase 1 (CDPK-1) from maize seedlings
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 1289.44
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: RQOKDGUOYJQMIS-CUDNWQCBSA-N
Target: CaM kinase I alpha (SINGLE PROTEIN), Zea mays
UniProt: O04417
Assay: Inhibition of Calcium-dependent protein kinase 1 (CDPK-1) from maize seedlings
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 1275.41
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCNC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: RAWZLEKTUTUGLH-PYGBFABJSA-N
Target: CaM kinase I alpha (SINGLE PROTEIN), Zea mays
UniProt: O04417
Assay: Inhibition of Calcium-dependent protein kinase 1 (CDPK-1) from maize seedlings
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 1303.47
Compound (SMILES): C[C@@H](NC(=O)C(CNC(=O)C(CNC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)O)C(=O)O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)O
InChIKey: RAUBYAYMEJMYTN-VDLZJJBUSA-N
Target: CaM kinase I alpha (SINGLE PROTEIN), Zea mays
UniProt: O04417
Assay: Inhibition of Calcium-dependent protein kinase 1 (CDPK-1) from maize seedlings
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1519.62
Compound (SMILES): N.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)Oc3ccc([N+](=O)[O-])cc3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: RRIGBJNTHODANE-VNQMUNOFSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 receptor expressed in HEK293 cells coexpressing phospholipase C-activating Gi protein cells assessed as inhibition of forskolin induced [3H]cAMP production
Measurement: EC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 525.26, ALogP -0.62, HBA 13, HBD 5, PSA 249.98, QED 0.16
Compound (SMILES): CC[n+]1ccccc1/C=C1\Sc2ccc(C)cc2N1C.[I-]
InChIKey: UNSCTEHABQTZJS-UHFFFAOYSA-M
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 283.42, ALogP 3.84, HBA 2, HBD 0, PSA 7.12, QED 0.77
Compound (SMILES): COc1cc2cc(C(=O)CCc3cc[n+](Cc4ccc([N+](=O)[O-])o4)cc3)sc2cc1OC.[Br-]
InChIKey: PMOXKJULWHKPBM-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro reversal of vecuronium-induced block in isolated guinea pig hemi-diaphragm.
Measurement: EC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 453.5, ALogP 4.57, HBA 7, HBD 0, PSA 95.69, QED 0.16
Compound (SMILES): N=C(N)Nc1ccc([N+](=O)[O-])cc1
InChIKey: TYWHSGIYNMFJBG-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: log1/Ki value was calculated against Urokinase-type plasminogen activator
Measurement: Ki = 20606.3 nM (pChEMBL 4.690000057220459)
Descriptors: MW 180.17, ALogP 0.9, HBA 3, HBD 3, PSA 105.04, QED 0.27
Compound (SMILES): N=C(N)Nc1ccccc1[N+](=O)[O-]
InChIKey: RHZVMRZLWGSBJS-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: log1/Ki value was calculated against Urokinase-type plasminogen activator
Measurement: Ki = 54325.03 nM (pChEMBL 4.260000228881836)
Descriptors: MW 180.17, ALogP 0.9, HBA 3, HBD 3, PSA 105.04, QED 0.27
Compound (SMILES): CC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1[N+](=O)[O-])Cc1ccccc1[N+](=O)[O-].[I-].[I-]
InChIKey: TZTXTTSMOXNBKH-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase from human serum
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 755.06, ALogP 8.51, HBA 6, HBD 0, PSA 126.9, QED 0.04
Compound (SMILES): COc1cc2c(cc1OC)SC(C(=O)CCc1cc[n+](Cc3coc([N+](=O)[O-])c3)cc1)C2.[I-]
InChIKey: QGEMIHJGPCWGMY-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 455.51, ALogP 3.76, HBA 7, HBD 0, PSA 95.69, QED 0.28
Compound (SMILES): COc1cc2cc(C(=O)C3CCC[N+](C)(Cc4ccc([N+](=O)[O-])o4)CC3)sc2cc1OC.[I-]
InChIKey: OILDJWRKGGPXJF-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity towards Acetylcholinesterase
Measurement: Ki = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 459.54, ALogP 5.05, HBA 7, HBD 0, PSA 91.81, QED 0.21
Compound (SMILES): CC(C)[C@H](C)C(=O)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1ccc(-c2cccc([N+](=O)[O-])c2)cc1)C(=O)NC(=O)[C@@H](C)C(C)C
InChIKey: WJMVMWHLQKYMPA-GTBLWOOLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for human immunodeficiency virus type 1 protease
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 601.65, ALogP 1.96, HBA 10, HBD 5, PSA 205.4, QED 0.17
Compound (SMILES): Cc1ccc(NCCCN)c([N+](=O)[O-])c1
InChIKey: FKZUPMCBVURANR-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of PCAF bromodomain (unknown origin)-HIV-Tak50ac interaction
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 209.25, ALogP 1.66, HBA 4, HBD 2, PSA 81.19, QED 0.44
Compound (SMILES): CCN(CCCCCCNc1ccc(CCc2ccc(NCCCCCCN(CC)Cc3ccccc3OC)cc2)cc1)Cc1ccccc1OC
InChIKey: OPZOQOCNMRVIJJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: IC50 = 95499.26 nM (pChEMBL 4.019999980926514)
Descriptors: MW 707.06, ALogP 10.48, HBA 6, HBD 2, PSA 49, QED 0.06
Compound (SMILES): CN1CCCC[C@H]1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
InChIKey: SLVMESMUVMCQIY-AJWVYOOVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor was determined by using [3H]-ketanserin as radioligand
Measurement: Ki = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 386.59, ALogP 4.9, HBA 4, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CN1CCCC[C@@H]1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
InChIKey: SLVMESMUVMCQIY-DIERRCTGSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human D1 dopamine receptor was determined by using [3H]-SCH- 23390 as radioligand
Measurement: Ki = 317 nM (pChEMBL 6.5)
Descriptors: MW 386.59, ALogP 4.9, HBA 4, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CCc1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: WZXCTCJIJVBAOX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta LBD
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 460.48, ALogP 5.78, HBA 5, HBD 0, PSA 60.67, QED 0.38
Compound (SMILES): CC(C)c1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: QQDXQGDFJZPVRX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta LBD
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 474.5, ALogP 6.34, HBA 5, HBD 0, PSA 60.67, QED 0.34
Compound (SMILES): CC(C)(C)c1nc2c(C(F)(F)F)cccn2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: LAHPLBHKJGGIEF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta LBD
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 488.53, ALogP 6.51, HBA 5, HBD 0, PSA 60.67, QED 0.33
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3c(-c4ccccc4)nc4c(C(F)(F)F)cccn34)c2)c1
InChIKey: GUEIWDLJEBMFMQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta LBD
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 508.52, ALogP 6.88, HBA 5, HBD 0, PSA 60.67, QED 0.26
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3c(Cc4ccccc4)nc4c(C(F)(F)F)cccn34)c2)c1
InChIKey: JQOXVKXWQCMPRP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta LBD
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 522.55, ALogP 6.81, HBA 5, HBD 0, PSA 60.67, QED 0.25
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3c(CN4CCCC4)nc4c(C(F)(F)F)cccn34)c2)c1
InChIKey: HZBNGPXKCIHTTC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta LBD
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 515.56, ALogP 5.81, HBA 6, HBD 0, PSA 63.91, QED 0.32
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3c(CN4CCCCC4)nc4c(C(F)(F)F)cccn34)c2)c1
InChIKey: BSNQJTLXVANSQQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta LBD
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 529.58, ALogP 6.2, HBA 6, HBD 0, PSA 63.91, QED 0.3
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3c(CN4CCSC4)nc4c(C(F)(F)F)cccn34)c2)c1
InChIKey: CBDKGOMYQLDSHF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta LBD
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 533.6, ALogP 5.72, HBA 7, HBD 0, PSA 63.91, QED 0.32
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3c(-n4ccnc4)nc4c(C(F)(F)F)cccn34)c2)c1
InChIKey: GRHBEGZXUDYQLG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta LBD
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 498.49, ALogP 5.4, HBA 7, HBD 0, PSA 78.49, QED 0.32
Compound (SMILES): CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: BMGQWWVMWDBQGC-IIFHNQTCSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Binding constant for MAPKAPK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 570.65, ALogP 5.91, HBA 6, HBD 1, PSA 77.73, QED 0.29
Compound (SMILES): CN(C)[C@H]1CCc2c(cccc2-c2cccc3ccccc23)C1
InChIKey: WNXYNWFSYYZAPJ-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT1A receptor expressed in HEK293T cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 301.43, ALogP 4.93, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): CC1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: USLUKHOTVZTHDX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Compound was evaluated for displacement of [3H]-QNB from human Muscarinic m2 receptor in CHO cells.
Measurement: Ki = 71.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 350.42, ALogP 3.04, HBA 4, HBD 1, PSA 65.54, QED 0.9
Compound (SMILES): CCN(CC)CC.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)C[C@H]2O)c(=O)[nH]1
InChIKey: VYKYHNMLALBSPN-OERIEOFYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in 1321N1 cells assessed as PLC-mediated [3H]IP production
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 388.16, ALogP -1.59, HBA 9, HBD 5, PSA 197.61, QED 0.35
Compound (SMILES): Cc1cccc2c1C(=O)[C@H]1[C@H](CCN3CCC[C@H]13)O2
InChIKey: DXTYYNIKCKARPP-OSAQELSMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human erythrocyte BuChE using S-butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 30 secs for 1 hr by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 257.33, ALogP 2.42, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): Cc1cccc(O)c1C(=O)C1=CCCN2CCC[C@H]12
InChIKey: KNSLYJICIDVPEX-CYBMUJFWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human delta opioid receptor expressed in HEK293 cells
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 257.33, ALogP 2.68, HBA 3, HBD 1, PSA 40.54, QED 0.83
Compound (SMILES): CN(CCCO)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)cc1
InChIKey: SATDRNPWLIWVOP-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of oxidosqualene cyclase
Measurement: IC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 448.4, ALogP 4.93, HBA 4, HBD 1, PSA 49.77, QED 0.35
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc2c(c1)c(C)nn2C
InChIKey: NJRBNTVXTBNECG-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of oxidosqualene cyclase
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 315.46, ALogP 3.94, HBA 4, HBD 0, PSA 30.29, QED 0.49
Compound (SMILES): CCN(CC)CCN1C(=O)[C@@](O)(c2ccc3ccccc3c2)c2c(Br)cccc21
InChIKey: LUHZBXZMFRLZLL-XMMPIXPASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS-R1
Measurement: EC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 453.38, ALogP 4.53, HBA 3, HBD 1, PSA 43.78, QED 0.6
Compound (SMILES): CCN(CC)CCN1C(=O)[C@@](O)(c2ccc3ccccc3c2)c2c1cc(C#CCCC(=O)N1CCOCC1)cc2C(F)(F)F
InChIKey: WWMWHXCJRJZLFM-MGBGTMOVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS-R1
Measurement: EC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 607.67, ALogP 4.77, HBA 5, HBD 1, PSA 73.32, QED 0.37
Compound (SMILES): CCN(CC)CCN1C(=O)[C@@](O)(c2ccc3ccccc3c2)c2c1cc(C#CCCC(=O)N(C)C)cc2C(F)(F)F
InChIKey: WYTBEWDOOTVRDD-WJOKGBTCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS-R1
Measurement: EC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 565.64, ALogP 5, HBA 4, HBD 1, PSA 64.09, QED 0.39
Compound (SMILES): CCN(CC)CCN1C(=O)[C@@](O)(c2ccc3ccccc3c2)c2c1cc(C(N)=O)cc2C(F)(F)F
InChIKey: QCQVGWLAWRECNZ-RUZDIDTESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS-R1
Measurement: EC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 485.51, ALogP 3.88, HBA 4, HBD 2, PSA 86.87, QED 0.53
Compound (SMILES): CC(=O)O[C@@H]1CN2CCC1CC2
InChIKey: WRJPSSPFHGNBMG-SECBINFHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human cloned muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 169.22, ALogP 0.64, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): CC[C@H]1C(=O)OC[C@H]1Cc1cncn1C
InChIKey: QCHFTSOMWOSFHM-PSASIEDQSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 208.26, ALogP 1.16, HBA 4, HBD 0, PSA 44.12, QED 0.7
Compound (SMILES): O=C(CCN1CCN2CCCCC2C1)N1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: UDGRQZRWGPZOAJ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of Trypanosoma brucei Trypanothione reductase
Measurement: IC50 = 31900 nM (pChEMBL 4.5)
Descriptors: MW 428, ALogP 5.03, HBA 4, HBD 0, PSA 26.79, QED 0.69
Compound (SMILES): CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIKey: FCRVJYCORHKRHP-FKVBDRBCSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis BAG RV143 MbtA expressed in Escherichia coli BL21 (DE3) assessed as ATP-[32P]PPi exchange by liquid scintillation counting
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 465.45, ALogP -2, HBA 12, HBD 6, PSA 214.81, QED 0.23
Compound (SMILES): CN1CCN(C2=NC(=O)CC(C(=O)Nc3cccc(Cl)c3)N2)CC1
InChIKey: XLHTXZJNVFHCAK-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of Trypanosoma brucei Trypanothione reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.82, ALogP 0.77, HBA 5, HBD 2, PSA 77.04, QED 0.82
Compound (SMILES): CN(C)CCCC1Sc2ccccc2Sc2ccccc21
InChIKey: MUBRJEKKJANJNX-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of Trypanosoma brucei Trypanothione reductase
Measurement: IC50 = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 315.51, ALogP 5.33, HBA 3, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1CCCC(CC2Oc3ccccc3Sc3ccccc32)C1
InChIKey: ZOXQYFLPDQGMDX-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of Trypanosoma brucei Trypanothione reductase
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 325.48, ALogP 5, HBA 3, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIKey: OAIHHTWVJPYAAD-FKVBDRBCSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis BAG RV143 MbtA expressed in Escherichia coli BL21 (DE3) assessed as ATP-[32P]PPi exchange by liquid scintillation counting
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 466.43, ALogP -1.58, HBA 13, HBD 5, PSA 212.01, QED 0.28
Compound (SMILES): CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1C[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIKey: HPKODPVXLLIFGV-VSUJPGLOSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis BAG RV143 MbtA expressed in Escherichia coli BL21 (DE3) assessed as ATP-[32P]PPi exchange by liquid scintillation counting
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 464.46, ALogP -0.91, HBA 12, HBD 5, PSA 202.78, QED 0.3
Compound (SMILES): CCN(CC)CC.Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COS(=O)(=O)NC(=O)c2ccccc2O)O1
InChIKey: ADBKFQWUZGAUGG-LUHWTZLKSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis BAG RV143 MbtA expressed in Escherichia coli BL21 (DE3) assessed as ATP-[32P]PPi exchange by liquid scintillation counting
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 450.43, ALogP -0.55, HBA 12, HBD 4, PSA 191.78, QED 0.38
Compound (SMILES): CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)C[C@H]1O
InChIKey: KABSMNWQLCVJMM-JYFIQMMLSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis BAG RV143 MbtA expressed in Escherichia coli BL21 (DE3) assessed as ATP-[32P]PPi exchange by liquid scintillation counting
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 450.43, ALogP -0.55, HBA 12, HBD 4, PSA 191.78, QED 0.38
Compound (SMILES): CCN(CC)CC.Nc1ncnc2c1ncn2[C@H]1C=C[C@@H](COS(=O)(=O)NC(=O)c2ccccc2O)C1
InChIKey: UMYNHJXBMLKKQX-LYCTWNKOSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis BAG RV143 MbtA expressed in Escherichia coli BL21 (DE3) assessed as ATP-[32P]PPi exchange by liquid scintillation counting
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 430.45, ALogP 0.92, HBA 10, HBD 3, PSA 162.32, QED 0.48
Compound (SMILES): CCN(CC)CC.Nc1ncnc2c1ncn2[C@H]1CC[C@@H](COS(=O)(=O)NC(=O)c2ccccc2O)C1
InChIKey: WEJDGADFKFYUII-LYCTWNKOSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis BAG RV143 MbtA expressed in Escherichia coli BL21 (DE3) assessed as ATP-[32P]PPi exchange by liquid scintillation counting
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 432.46, ALogP 1.15, HBA 10, HBD 3, PSA 162.32, QED 0.52
Compound (SMILES): CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NCc2ccccc2O)[C@@H](O)[C@H]1O
InChIKey: RVJOHIQVGMBAIO-TZNCIMHNSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis BAG RV143 MbtA expressed in Escherichia coli BL21 (DE3) assessed as ATP-[32P]PPi exchange by liquid scintillation counting
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 452.45, ALogP -1.22, HBA 12, HBD 5, PSA 194.94, QED 0.29
Compound (SMILES): NC(=O)C1(N2CCCCC2)CCN(CC(=O)Nc2ccccc2Sc2ccccc2)CC1
InChIKey: CIWNUMRVLNMGCJ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of Trypanosoma brucei Trypanothione reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.62, ALogP 3.58, HBA 5, HBD 2, PSA 78.67, QED 0.67
Compound (SMILES): O=C(CN1CCCCCC1)N1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: HIIMHGSUGVDCIA-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of Trypanosoma brucei Trypanothione reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.92, ALogP 5.35, HBA 3, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): CN(CC(=O)Nc1ccccc1Sc1ccccc1)C1CCCCC1
InChIKey: JFHMZHGXQYAMNI-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of Trypanosoma brucei Trypanothione reductase
Measurement: IC50 = 46900 nM (pChEMBL 4.329999923706055)
Descriptors: MW 354.52, ALogP 5.04, HBA 3, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): CCN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: XHQHCGIOFLGRDM-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of Trypanosoma brucei Trypanothione reductase
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 358.94, ALogP 4.73, HBA 3, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1
InChIKey: VZYCZNZBPPHOFY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 446.64, ALogP 3.18, HBA 6, HBD 0, PSA 47.1, QED 0.68
Compound (SMILES): O=C(CN1CCN(c2ccccc2)CC1)Nc1ccccc1Sc1ccccc1
InChIKey: LWLWWFQDABJJFE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 403.55, ALogP 4.6, HBA 4, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): CCN(CC)CC.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=S)[nH]1
InChIKey: WKIGMBRNXRUKRS-BKZSBQMKSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 receptor expressed in HEK293 cells coexpressing phospholipase C-activating Gi protein cells assessed as inhibition of forskolin induced [3H]cAMP production
Measurement: EC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 418.26, ALogP -1.14, HBA 9, HBD 6, PSA 191.54, QED 0.24
Compound (SMILES): C#CCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)[C@H](O)[C@@H]1O.CCN(CC)CC
InChIKey: LHLKVQYFKILFNG-WNEHWFFFSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells coexpressing phospholipase C-activating Gq protein assessed as [3H]inositol phosphate production at 10 uM
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.31, ALogP -0.2, HBA 11, HBD 5, PSA 189.77, QED 0.14
Compound (SMILES): CCN(CC)CC.CP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: MUMMMUCMQCQFST-BKZSBQMKSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 receptor expressed in HEK293 cells coexpressing phospholipase C-activating Gi protein cells assessed as inhibition of forskolin induced [3H]cAMP production
Measurement: EC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 402.19, ALogP -1.9, HBA 10, HBD 5, PSA 197.61, QED 0.33
Compound (SMILES): C#CCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.CCN(CC)CC
InChIKey: GQCWMQZGMICAJL-WNEHWFFFSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 receptor expressed in HEK293 cells coexpressing phospholipase C-activating Gi protein cells assessed as inhibition of forskolin induced [3H]cAMP production
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 456.24, ALogP -1.57, HBA 11, HBD 5, PSA 206.84, QED 0.16
Compound (SMILES): CCN(CC)CC.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC(CO)CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: YXDWUVJPLSPSFV-VYFIMUGFSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells coexpressing phospholipase C-activating Gq protein assessed as [3H]inositol phosphate production at 10 uM
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.24, ALogP -3.24, HBA 13, HBD 7, PSA 247.3, QED 0.16
Compound (SMILES): O=C(O)CN(CP(=O)(O)O)[C@@H]1CC(C(=O)O)=C[C@@H](OP(=O)(O)O)[C@H]1O
InChIKey: PQLOPNDFAZZBHL-BHNWBGBOSA-N
Target: 3-phosphoshikimate 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6D3
Assay: Inhibition of the EPSP synthase by the compound expressed as weak apparent value
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 405.19, ALogP -1.87, HBA 7, HBD 7, PSA 222.36, QED 0.22
Compound (SMILES): CN(C)C1CCc2cc(O)c(O)cc2C1
InChIKey: JWLJBTDXCBIGBW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity towards Dopamine receptor D2
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 207.27, ALogP 1.52, HBA 3, HBD 2, PSA 43.7, QED 0.69
Compound (SMILES): CC1=CC2Cc3nc(O)ccc3C3(C1)C2CCCN3C
InChIKey: JCINWKNLTDEYIA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro reversal of vecuronium-induced neuromuscular block in guinea pig hemi-diaphragm.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.38, ALogP 2.85, HBA 3, HBD 1, PSA 36.36, QED 0.74
Compound (SMILES): CCCN(CCc1ccccc1)[C@H]1CCc2c(O)cccc2C1
InChIKey: DEYFWGXTPWNADC-IBGZPJMESA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 309.45, ALogP 4.2, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Cc1ccc([C@@H](OCCN(C)C)c2ccccc2)cc1
InChIKey: PJUYQWIDNIAHIZ-SFHVURJKSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Potency against histamine H1 receptor on guinea pig ileum
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 269.39, ALogP 3.66, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): Cc1ccc([C@H](OCCN(C)C)c2ccccc2)cc1
InChIKey: PJUYQWIDNIAHIZ-GOSISDBHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Potency against histamine H1 receptor on guinea pig ileum
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 269.39, ALogP 3.66, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2ccccc2)CC1
InChIKey: GARXJOUQUSNOGK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Opioid receptor delta 1
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 380.53, ALogP 4.15, HBA 3, HBD 0, PSA 32.78, QED 0.69
Compound (SMILES): CN1C[C@H](C(N)=O)C=C2c3cccc4[nH]c(Br)c(c34)C[C@H]21
InChIKey: BTXXUCVFDKNBPB-AMIZOPFISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity towards Dopamine receptor D2
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 346.23, ALogP 2.29, HBA 2, HBD 2, PSA 62.12, QED 0.83
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(N3CCCCC3)CC2)c1
InChIKey: YVHZFZYCWHQSCD-NDEPHWFRSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards trypsin
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 547.73, ALogP 3.49, HBA 5, HBD 3, PSA 119.59, QED 0.29
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCc2n[nH]cc2C1
InChIKey: BAILJXDQIBWAPX-ZDCXKQOISA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D assessed as reduction in polarization after 110 mins by oregon green based fluorescence polarization assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 510.63, ALogP 4.07, HBA 4, HBD 4, PSA 90.04, QED 0.37
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCc2nc(N)ncc2C1
InChIKey: LUWOLSNFQZQQJX-SDLWSTGNSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D assessed as reduction in polarization after 110 mins by oregon green based fluorescence polarization assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 537.66, ALogP 3.72, HBA 6, HBD 4, PSA 113.16, QED 0.35
Compound (SMILES): O=C([O-])C1O[C@@H](O[C@H]2C(O)C(NS(=O)(=O)[O-])[C@@H](O)O[C@H]2COS(=O)(=O)[O-])C(NS(=O)(=O)[O-])[C@@H](O)[C@@H]1O[C@@H]1OC(COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@@H](COS(=O)(=O)[O-])[C@@H](O)C(O)C3NS(=O)(=O)[O-])C(O)C2O)[C@H](OS(=O)(=O)[O-])C1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: HAAHXNKPCLVQID-AOILHKNMSA-D
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Thrombin generation was determined
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1494.25
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3[nH]cc(C[C@H]4CCCN4C)c3c2)cc1
InChIKey: YBJMLVFDIKAESP-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Effective agonist concentration in cAMP release assay in HeLa cells expressing human 5-hydroxytryptamine 6 receptor
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 383.52, ALogP 3.91, HBA 3, HBD 2, PSA 65.2, QED 0.7
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1)c1ccccc1
InChIKey: SICBOEKIMCIIEA-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Effective agonist concentration in cAMP release assay in HeLa cells expressing human 5-hydroxytryptamine 6 receptor
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 355.46, ALogP 3.26, HBA 3, HBD 3, PSA 73.99, QED 0.66
Compound (SMILES): CN1CCC[C@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccccc3Br)cc12
InChIKey: VCOQJPVSRODBSW-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of 5-HT stimulated cAMP production in HeLa cells expressing human 5-hydroxytryptamine 6 receptor
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 448.39, ALogP 4.37, HBA 3, HBD 2, PSA 65.2, QED 0.61
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1)c1cccc(C(F)(F)F)c1
InChIKey: PDLRICHUZLNKIY-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Effective agonist concentration in cAMP release assay in HeLa cells expressing human 5-hydroxytryptamine 6 receptor
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 423.46, ALogP 4.28, HBA 3, HBD 3, PSA 73.99, QED 0.57
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccccc3F)cc12
InChIKey: HOSRSHIDGRXHBP-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Effective agonist concentration in cAMP release assay in HeLa cells expressing human 5-hydroxytryptamine 6 receptor
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 387.48, ALogP 3.74, HBA 3, HBD 2, PSA 65.2, QED 0.7
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1)c1ccc(OC(F)(F)F)cc1
InChIKey: GPGKITHSXNNQNV-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Effective agonist concentration in cAMP release assay in HeLa cells expressing human 5-hydroxytryptamine 6 receptor
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 439.46, ALogP 4.16, HBA 4, HBD 3, PSA 83.22, QED 0.54
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccc(I)cc3)cc12
InChIKey: AEMDBHPCLNORNP-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Effective agonist concentration in cAMP release assay in HeLa cells expressing human 5-hydroxytryptamine 6 receptor
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 495.39, ALogP 4.21, HBA 3, HBD 2, PSA 65.2, QED 0.52
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc3[nH]cc(C[C@@H]4CCCN4C)c3c2)sc2ccc(Cl)cc12
InChIKey: KQRPYRJEZVKCOI-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of 5-HT stimulated cAMP production in HeLa cells expressing human 5-hydroxytryptamine 6 receptor
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 474.05, ALogP 5.78, HBA 4, HBD 2, PSA 65.2, QED 0.39
Compound (SMILES): CN1CCC[C@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc12
InChIKey: IXFPVXLFUOYTCF-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of 5-HT stimulated cAMP production in HeLa cells expressing human 5-hydroxytryptamine 6 receptor
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 448.39, ALogP 4.37, HBA 3, HBD 2, PSA 65.2, QED 0.61
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)Nc1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1
InChIKey: NWNWNIHKEGIODQ-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Effective agonist concentration in cAMP release assay in HeLa cells expressing human 5-hydroxytryptamine 6 receptor
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 388.49, ALogP 3.21, HBA 5, HBD 2, PSA 91.23, QED 0.7
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1)c1ccccc1Cl
InChIKey: CZEUYEVFOZRSCP-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]spiperone binding to human dopamine receptor D2 expressed in CHO-K1 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 389.91, ALogP 3.92, HBA 3, HBD 3, PSA 73.99, QED 0.62
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1)c1ccc(Cl)cc1
InChIKey: JPZREZRJDYDZQS-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Effective agonist concentration in cAMP release assay in HeLa cells expressing human 5-hydroxytryptamine 6 receptor
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 389.91, ALogP 3.92, HBA 3, HBD 3, PSA 73.99, QED 0.62
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc12
InChIKey: SHFRMMDFEJSQKA-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Effective agonist concentration in cAMP release assay in HeLa cells expressing human 5-hydroxytryptamine 6 receptor
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 387.48, ALogP 3.74, HBA 3, HBD 2, PSA 65.2, QED 0.7
Compound (SMILES): O=Cc1ccc(C(=O)Nc2cccc3c4c([nH]c23)C2Oc3c(O)ccc5c3[C@@]23CCN(CC2CC2)[C@H](C5)[C@]3(O)C4)cc1C=O
InChIKey: QWQJCNFKUGDCGU-SFFFNXARSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards delta-opioid receptor from CHO cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 589.65, ALogP 4.45, HBA 7, HBD 4, PSA 131.96, QED 0.24
Compound (SMILES): Cn1c2c(c3c1[C@@H]1Oc4c(O)ccc5c4[C@@]14CCN(CC1CC1)[C@H](C5)[C@]4(O)C3)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: DKIVQMBUHVYDFC-IWRYZOJTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Opioid receptor delta 1 was measured in the guinea pig brain membranes using [3H]DADLE in the presence of 1 uM unlabeled DAMGO as radioligand
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 675.83, ALogP 3.83, HBA 9, HBD 4, PSA 110.79, QED 0.33
Compound (SMILES): Oc1ccc2c3c1O[C@H]1C4=C(C[C@@]5(O)[C@@H](C2)N(CC2CC2)CC[C@]315)C(c1ccccc1)C1=C(O4)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1
InChIKey: AKPAHSIBCCFBBS-BHVVMNDNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Opioid receptor delta 1 was measured in the guinea pig brain membranes using [3H]DADLE in the presence of 1 uM unlabeled DAMGO as radioligand
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 752.91, ALogP 5.47, HBA 9, HBD 4, PSA 115.09, QED 0.27
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4sc5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@H]5O4
InChIKey: NQNVFVDZFZCYFC-YAUKWVCOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Opioid receptor delta 1 was measured in the guinea pig brain membranes using [3H]DADLE in the presence of 1 uM unlabeled DAMGO as radioligand
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 678.85, ALogP 4.56, HBA 9, HBD 4, PSA 105.86, QED 0.32
Compound (SMILES): COc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@H]4[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: YZZSCHIRBXQHLG-NKHHQPSRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at Opioid receptor mu 1 by displacement of [3H]DAMGO in rat brain membrane
Measurement: Ki = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 485.03, ALogP 5.99, HBA 4, HBD 0, PSA 34.59, QED 0.45
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: WRVDUHKCIPYGNZ-FQYQUSJJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 was determined by inhibition of binding of [3H]DAMGO (1.4-3 nM) to rat brain membranes
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 487, ALogP 4.81, HBA 5, HBD 2, PSA 65.82, QED 0.56
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@H]4[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: GSOFQIRSCHLMHR-MSQQPOPZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at Opioid receptor mu 1 by displacement of [3H]DAMGO in rat brain membrane
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 471, ALogP 5.69, HBA 4, HBD 1, PSA 45.59, QED 0.53
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccccc5)cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: HGXDYBCPHNQUIY-FQYQUSJJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 was determined by inhibition of binding of [3H]DAMGO (1.4-3 nM) to rat brain membranes
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 452.55, ALogP 4.15, HBA 5, HBD 2, PSA 65.82, QED 0.63
Compound (SMILES): COc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@H]5O4
InChIKey: HDKIEIZPXNNDMH-IWRYZOJTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity using [3H]diprenorphine as the radioligand against E297K mutant Opioid receptor kappa 1 in COS-7 cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 675.83, ALogP 4.13, HBA 8, HBD 4, PSA 110.65, QED 0.32
Compound (SMILES): COc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2C)[C@H]5O4
InChIKey: HUWWGEQBJZGBDA-ZQUSMLRHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity using [3H]diprenorphine as the radioligand against E297K mutant Opioid receptor kappa 1 in COS-7 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 635.76, ALogP 3.35, HBA 8, HBD 4, PSA 110.65, QED 0.35
Compound (SMILES): N=C(N)N1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4c(c2C[C@@]3(O)[C@H]1C5)C[C@@]1(O)[C@H]2Cc3ccc(O)c5c3[C@@]1(CCN2CC1CC1)[C@H]4O5
InChIKey: SJJIMQDQSSJWDN-RUCLRZJRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity using [3H]diprenorphine as the radioligand against E297K mutant Opioid receptor kappa 1 in COS-7 cells
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 649.75, ALogP 2.31, HBA 8, HBD 7, PSA 171.52, QED 0.16
Compound (SMILES): COc1cccc2c3c([nH]c12)[C@@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@H](C4)[C@]2(O)C3
InChIKey: UFSBESMXMNBZHB-BQRPEJFJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was measured by the displacement of [3H]- DAMGO in guinea pig brain membrane of opioid receptor mu
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 444.53, ALogP 3.58, HBA 5, HBD 3, PSA 77.95, QED 0.58
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5ccccc5n4-c4ccccc4)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: XZBLPOKMIVGXML-SSHYCOHZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was measured by the displacement of [3H]- DAMGO in guinea pig brain membrane of Opioid receptor mu 1
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 490.6, ALogP 5.04, HBA 5, HBD 2, PSA 57.86, QED 0.42
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4c(c2C[C@H]3[C@H]1C5)C[C@@]1(O)[C@H]2Cc3ccc(O)c5c3[C@@]1(CCN2CC1CC1)[C@H]4O5
InChIKey: VECXQDCLXMGFFX-NWLHHKGPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity using [3H]diprenorphine as the radioligand against E297K mutant Opioid receptor kappa 1 in COS-7 cells
Measurement: Ki = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 605.74, ALogP 3.93, HBA 7, HBD 4, PSA 101.42, QED 0.35
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5c(Br)cccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: KXQMACNKPIFADJ-UAZYKBCHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was measured by the displacement of [3H]- DAMGO in guinea pig brain membrane of opioid receptor mu
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 493.4, ALogP 4.34, HBA 4, HBD 3, PSA 68.72, QED 0.5
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5c(F)cccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: GKAYFPSXBGBKFN-UAZYKBCHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was measured by the displacement of [3H]- DAMGO in guinea pig brain membrane of Opioid receptor mu 1
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 432.5, ALogP 3.71, HBA 4, HBD 3, PSA 68.72, QED 0.58
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4nc5ccccc5cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: HTYCDZLDBAZXNO-NVSKSXHLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cells
Measurement: Ki = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 426.52, ALogP 3.64, HBA 5, HBD 2, PSA 65.82, QED 0.66
Compound (SMILES): CCCCC(=N)NCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)C3O5
InChIKey: LHABVQRHEYQPMS-OBSSAXLPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity for mu opioid receptor was determined using radioligand [3H][D-Ala2,MePhe4,Gly-ol6]enkephalin (DAMGO) in Guinea pig brain membranes.
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 526.68, ALogP 4.83, HBA 5, HBD 5, PSA 104.6, QED 0.22