lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cncc1[C@H](O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21
InChIKey: YZFYPECRJZGSGJ-IZZNHLLZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 522.05, ALogP 4.7, HBA 7, HBD 1, PSA 83.72, QED 0.54
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(NC(=O)Nc4c(Cl)cccc4Cl)c3CC[C@@H]21
InChIKey: SVNHWLZUROYKTP-LADGPHEKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor
Measurement: Ki = 566 nM (pChEMBL 6.25)
Descriptors: MW 516.86, ALogP 6.93, HBA 3, HBD 3, PSA 64.6, QED 0.35
Compound (SMILES): CCC(=O)Nc1cccc2c1CC[C@H]1[C@H]2c2cc(O)c(Cl)cc2CCN1C
InChIKey: GAXIVOLCJAGLQT-SIKLNZKXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 384.91, ALogP 4.33, HBA 3, HBD 2, PSA 52.57, QED 0.81
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cc(CN4CCN(c5ccccn5)CC4)ccc3CC[C@@H]21
InChIKey: PCZMYCPDZLHZCQ-LITSAYRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 489.06, ALogP 4.7, HBA 5, HBD 1, PSA 42.84, QED 0.58
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cc(CN4CCCCC4)ccc3CC[C@@H]21
InChIKey: PSRASBIMNWAVNL-UKILVPOCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 410.99, ALogP 4.97, HBA 3, HBD 1, PSA 26.71, QED 0.76
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(Br)c3CC[C@@H]21
InChIKey: BXQUKLOIAUHWPJ-PKOBYXMFSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of radioligand from dopamine D5 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 392.72, ALogP 4.74, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(C=O)c3CC[C@@H]21
InChIKey: DCYQDLXNSVPRHU-AZUAARDMSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of radioligand from dopamine D5 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 341.84, ALogP 3.79, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(CO)c3CC[C@@H]21
InChIKey: FZRWUKVGDQMBQT-AZUAARDMSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of radioligand from dopamine D5 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 343.85, ALogP 3.47, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(N4CCCC4=O)c3CC[C@@H]21
InChIKey: XVAIBFITQWHLML-NZQKXSOJSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of radioligand from dopamine D5 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 396.92, ALogP 4.11, HBA 3, HBD 1, PSA 43.78, QED 0.79
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(/C=N/O)c3CC[C@@H]21
InChIKey: QVUZSJNQXRQOLM-DTKOAWRHSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of radioligand from dopamine D5 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 356.85, ALogP 3.79, HBA 4, HBD 2, PSA 56.06, QED 0.46
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCCCCC[n+]1cccc2ccccc21
InChIKey: BQBQXOPFEOSWPV-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE by modified Ellman's method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 342.49, ALogP 4.83, HBA 0, HBD 0, PSA 7.76, QED 0.34
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCOc1cccc2[nH]c4ccccc4c12)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: RSAFPCBXVMEOQF-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman method
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 531.59, ALogP 6.18, HBA 5, HBD 1, PSA 65.82, QED 0.21
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCOc1cccc2[nH]c4ccccc4c12)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: JPDUWRRIJILMIP-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman method
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 545.62, ALogP 6.57, HBA 5, HBD 1, PSA 65.82, QED 0.18
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCOc1cccc2[nH]c4ccccc4c12)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: OXWRKTQCMYPOFY-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman method
Measurement: IC50 = 856 nM (pChEMBL 6.070000171661377)
Descriptors: MW 559.64, ALogP 6.96, HBA 5, HBD 1, PSA 65.82, QED 0.16
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCCOc1cccc2[nH]c4ccccc4c12)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: OXKWJIRWFGWWLK-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman method
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 573.67, ALogP 7.35, HBA 5, HBD 1, PSA 65.82, QED 0.14
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCCCOc1cccc2[nH]c4ccccc4c12)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: HQTHKORYTONCBA-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 587.7, ALogP 7.74, HBA 5, HBD 1, PSA 65.82, QED 0.13
Compound (SMILES): Cc1ccc(C)c(C(=O)CC(C(=O)Nc2ccccc2)N2CCCCC2)c1
InChIKey: NAWUHQDFWMTDKF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 17180 nM (pChEMBL 4.760000228881836)
Descriptors: MW 364.49, ALogP 4.37, HBA 3, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): COc1ccc(C(=O)CC(C(=O)Nc2ccccc2)N2CCCCC2)cc1
InChIKey: WAVWZXOIGCOVHU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 366.46, ALogP 3.76, HBA 4, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): CC(C)c1ccc(C(=O)CC(C(=O)Nc2ccccc2)N2CCCCC2)cc1
InChIKey: KVEZBEAKKFKUTJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 7060 nM (pChEMBL 5.150000095367432)
Descriptors: MW 378.52, ALogP 4.88, HBA 3, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): CO/N=C/c1cccc2c1CC[C@H]1[C@H]2c2cc(O)c(Cl)cc2CCN1C
InChIKey: XSNJPPIVERUUQP-OMJZWIOZSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of radioligand from dopamine D5 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 370.88, ALogP 3.96, HBA 4, HBD 1, PSA 45.06, QED 0.64
Compound (SMILES): CCO/N=C/c1cccc2c1CC[C@H]1[C@H]2c2cc(O)c(Cl)cc2CCN1C
InChIKey: HSUMSZZOHVUKPB-ROZQTZPBSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of radioligand from dopamine D5 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 384.91, ALogP 4.35, HBA 4, HBD 1, PSA 45.06, QED 0.63
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(/C=N/OCc4ccccc4)c3CC[C@@H]21
InChIKey: YUNGHULYKDVTOC-JJQUOXMWSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of radioligand from dopamine D5 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 446.98, ALogP 5.53, HBA 4, HBD 1, PSA 45.06, QED 0.42
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(/C=N/Oc4ccccc4)c3CC[C@@H]21
InChIKey: GTVFZXONQFRIKN-WBBPVWTJSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of radioligand from dopamine D5 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 432.95, ALogP 5.39, HBA 4, HBD 1, PSA 45.06, QED 0.45
Compound (SMILES): CCCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1
InChIKey: GBUPAHJHIJULEM-LJQANCHMSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02485
Assay: Displacement of [3H]nitrendipine from dihydropyridine receptor in rat cerebral cortex membrane
Measurement: IC50 = 17.62 nM (pChEMBL 7.75)
Descriptors: MW 402.45, ALogP 3.74, HBA 7, HBD 1, PSA 107.77, QED 0.31
Compound (SMILES): CCCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIKey: GBUPAHJHIJULEM-IBGZPJMESA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02485
Assay: Displacement of [3H]nitrendipine from dihydropyridine receptor in rat cerebral cortex membrane
Measurement: IC50 = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 402.45, ALogP 3.74, HBA 7, HBD 1, PSA 107.77, QED 0.31
Compound (SMILES): CCCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIKey: GBUPAHJHIJULEM-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02485
Assay: Displacement of [3H]nitrendipine from dihydropyridine receptor in rat cerebral cortex membrane
Measurement: IC50 = 3.62 nM (pChEMBL 8.4399995803833)
Descriptors: MW 402.45, ALogP 3.74, HBA 7, HBD 1, PSA 107.77, QED 0.31
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc2c(c1O)C[C@@H](O)[C@@H](c1ccc(O)c(O)c1)O2
InChIKey: PBYRKMXDROOXMU-KCXYZFMFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human neutrophils gelatinase B after 30 mins by fluorescence plate reader
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 866.78, ALogP 4.44, HBA 18, HBD 15, PSA 331.14, QED 0.11
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc2c(c1O)C(c1c(O)cc(O)c3c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C3)[C@@H](O)[C@@H](c1ccc(O)c(O)c1)O2
InChIKey: SXEONTJNLWOUBB-MYXCDZCHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human neutrophils gelatinase B after 30 mins by fluorescence plate reader
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 866.78, ALogP 4.44, HBA 18, HBD 15, PSA 331.14, QED 0.11
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
InChIKey: QRFZGLTZLZZHCM-NWYMYRDLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human neutrophils gelatinase B after 30 mins by fluorescence plate reader
Measurement: IC50 = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 1443.29
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCOn1nnc2ccccc21)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: RYYILPLTWAQFNP-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 483.5, ALogP 3.34, HBA 8, HBD 0, PSA 80.74, QED 0.27
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCOn1nnc2ccccc21)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: CNYNXTDEJYBPOF-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 497.53, ALogP 3.73, HBA 8, HBD 0, PSA 80.74, QED 0.25
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCOn1nnc2ccccc21)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: DNCWISWCMPQBEF-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 511.56, ALogP 4.12, HBA 8, HBD 0, PSA 80.74, QED 0.23
Compound (SMILES): Cc1ccc(C)c(C(=O)CC(C(=O)Nc2ccccc2)N2CCOCC2)c1
InChIKey: QCBSFOLIKYKHBE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 34120 nM (pChEMBL 4.46999979019165)
Descriptors: MW 366.46, ALogP 3.22, HBA 4, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4ccccc4)c3CC[C@@H]21
InChIKey: QZNCIWJMJBFQLD-UKILVPOCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperon from dopamine D2 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 389.93, ALogP 5.65, HBA 2, HBD 1, PSA 23.47, QED 0.58
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4cccc(F)c4)c3CC[C@@H]21
InChIKey: ONKJNCWHGRFIII-UKILVPOCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperon from dopamine D2 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 407.92, ALogP 5.79, HBA 2, HBD 1, PSA 23.47, QED 0.55
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4cccc(C#N)c4)c3CC[C@@H]21
InChIKey: ALORGORVZSRMKI-AZGAKELHSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of radioligand from dopamine D5 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 414.94, ALogP 5.52, HBA 3, HBD 1, PSA 47.26, QED 0.57
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4cccc([N+](=O)[O-])c4)c3CC[C@@H]21
InChIKey: ZFVZMDQRPQIZMH-UKILVPOCSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of radioligand from dopamine D5 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 434.92, ALogP 5.56, HBA 4, HBD 1, PSA 66.61, QED 0.42
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCCOn1nnc2ccccc21)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: KKPNZZRJDRNYOO-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 525.59, ALogP 4.51, HBA 8, HBD 0, PSA 80.74, QED 0.21
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCCCOn1nnc2ccccc21)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: UKMQZPVKXJGLEX-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 539.61, ALogP 4.9, HBA 8, HBD 0, PSA 80.74, QED 0.18
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: PLHXLYBABFQCCA-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 442.49, ALogP 4.55, HBA 5, HBD 0, PSA 50.03, QED 0.32
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: NMADBTYRPZHLMW-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 456.52, ALogP 4.94, HBA 5, HBD 0, PSA 50.03, QED 0.29
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: RGAFBRYQCWMODS-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 470.55, ALogP 5.33, HBA 5, HBD 0, PSA 50.03, QED 0.26
Compound (SMILES): CC(C)c1ccc(C(=O)CC(C(=O)Nc2ccccc2)N2CCOCC2)c(C(C)C)c1
InChIKey: FYQINMHHASKUOX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 422.57, ALogP 4.85, HBA 4, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4cccc(OC(F)(F)F)c4)c3CC[C@H]21
InChIKey: VRUUWJUSPIOSIG-ILBGXUMGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperon from dopamine D2 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 1612 nM (pChEMBL 5.789999961853027)
Descriptors: MW 473.92, ALogP 6.55, HBA 3, HBD 1, PSA 32.7, QED 0.46
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4cc(F)cc(F)c4)c3CC[C@@H]21
InChIKey: UOQCESDGUHFPMW-UKILVPOCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperon from dopamine D2 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 425.91, ALogP 5.93, HBA 2, HBD 1, PSA 23.47, QED 0.52
Compound (SMILES): COc1ccc(-c2cccc3c2CC[C@H]2[C@H]3c3cc(O)c(Cl)cc3CCN2C)cc1
InChIKey: PZVTYIIWLUKKIK-AZGAKELHSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of radioligand from dopamine D5 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 419.95, ALogP 5.66, HBA 3, HBD 1, PSA 32.7, QED 0.58
Compound (SMILES): CN(C)c1ccc(-c2cccc3c2CC[C@H]2[C@H]3c3cc(O)c(Cl)cc3CCN2C)cc1
InChIKey: KMTWVLYZPPJEHR-AHKZPQOWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperon from dopamine D2 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 433, ALogP 5.71, HBA 3, HBD 1, PSA 26.71, QED 0.56
Compound (SMILES): CC(=O)N1CCN(C[C@@H](C)NC(=O)c2cc3c(-c4ccccc4)nn(C)c3s2)CC1
InChIKey: WLMBSKSEPQCRJV-OAHLLOKOSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at P2X2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.56, ALogP 2.58, HBA 6, HBD 1, PSA 70.47, QED 0.68
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: WRLPRBPGJBAWDA-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 484.57, ALogP 5.72, HBA 5, HBD 0, PSA 50.03, QED 0.22
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: UTMSZONAFQDBMO-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 498.6, ALogP 6.11, HBA 5, HBD 0, PSA 50.03, QED 0.2
Compound (SMILES): O=c1cc(-c2ccccc2F)oc2ccc3ccccc3c12
InChIKey: ZWMCNYORTGSOLV-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at aryl hydrocarbon receptor in human MCF7 cells after 24 hrs CYP1A1-dependent EROD assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 290.29, ALogP 4.75, HBA 2, HBD 0, PSA 30.21, QED 0.47
Compound (SMILES): COc1ccc(C(=O)CC(C(=O)Nc2ccccc2)n2ccnc2)cc1
InChIKey: UXJLQUSISAYCQQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 = 30410 nM (pChEMBL 4.519999980926514)
Descriptors: MW 349.39, ALogP 3.34, HBA 5, HBD 1, PSA 73.22, QED 0.66
Compound (SMILES): CC(C)c1ccc(C(=O)CC(C(=O)Nc2ccccc2)n2ccnc2)c(C(C)C)c1
InChIKey: OVCKKPHWMFYONV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 403.53, ALogP 5.58, HBA 4, HBD 1, PSA 63.99, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc3ccccc3cc2-c2ccccc2)cc1
InChIKey: OPLJPOZQZWTQDV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme chemiluminescent enzyme assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 359.45, ALogP 4.97, HBA 3, HBD 0, PSA 47.03, QED 0.52
Compound (SMILES): Cc1c(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)nc2ccccc12
InChIKey: XQCBMHKEPWWBCB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme chemiluminescent enzyme assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 373.48, ALogP 5.28, HBA 3, HBD 0, PSA 47.03, QED 0.49
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4ccc(CO)cc4)c3CC[C@@H]21
InChIKey: XNCBAANIRMIPBG-AZGAKELHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperon from dopamine D2 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 419.95, ALogP 5.14, HBA 3, HBD 2, PSA 43.7, QED 0.6
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4cccs4)c3CC[C@@H]21
InChIKey: PRPIHWHFWBQGCY-NZQKXSOJSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of radioligand from dopamine D5 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 395.95, ALogP 5.71, HBA 3, HBD 1, PSA 23.47, QED 0.57
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4ccncc4)c3CC[C@@H]21
InChIKey: OPAOHONEUXVLNP-LADGPHEKSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of radioligand from dopamine D5 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 390.91, ALogP 5.04, HBA 3, HBD 1, PSA 36.36, QED 0.63
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(-c4ccc5[nH]ccc5c4)c3CC[C@@H]21
InChIKey: VABAVSCPQUXQLP-AHKZPQOWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperon from dopamine D2 receptor expressed in mouse LTK cells by scintillation counting
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 428.96, ALogP 6.13, HBA 2, HBD 2, PSA 39.26, QED 0.38
Compound (SMILES): CN(CC1CC1)[C@@H]1Cc2ccc(O)c3c2[C@]24CCO[C@]12CCC(=O)[C@@H]4O3.Cl
InChIKey: BJCCGWJRMXDEPD-OPHZJPRHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 355.43, ALogP 2.18, HBA 5, HBD 1, PSA 59, QED 0.9
Compound (SMILES): CN(CC1CC1)[C@@H]1Cc2ccc(O)c3c2[C@@]2(CCO3)CC(=O)CC[C@@]12O.Cl
InChIKey: UACAQESMESFTJH-GKZODZSBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 357.45, ALogP 2.16, HBA 5, HBD 2, PSA 70, QED 0.87
Compound (SMILES): CC[C@]12c3c4ccc(O)c3O[C@H]1C(=O)CC[C@@]2(O)[C@H](NCC1CC1)C4.Cl
InChIKey: ZBCRIISHZLGFCK-ITLPAZOVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 343.42, ALogP 1.82, HBA 5, HBD 3, PSA 78.79, QED 0.78
Compound (SMILES): CC[C@]12c3c4ccc(O)c3O[C@H]1C(=O)CC[C@@]2(O)[C@H](N(C)CC1CC1)C4.Cl
InChIKey: BGIMWFMMKAGSEW-OPHZJPRHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 357.45, ALogP 2.16, HBA 5, HBD 2, PSA 70, QED 0.86
Compound (SMILES): C=C[C@]12c3c4ccc(O)c3O[C@H]1C(=O)CC[C@@]2(O)[C@H](N(C)CC1CC1)C4.Cl
InChIKey: RROOXKPVSOQNAO-OPHZJPRHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 355.43, ALogP 1.94, HBA 5, HBD 2, PSA 70, QED 0.81
Compound (SMILES): O=C1/C(=C2\Nc3ccccc3C2=O)Nc2ccccc21
InChIKey: COHYTHOBJLSHDF-BUHFOSPRSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 262.27, ALogP 2.81, HBA 4, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc3ccccc3c(-c3ccccc3)c2-c2ccccc2)cc1
InChIKey: LUROKNODFIRYMB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme chemiluminescent enzyme assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 435.55, ALogP 6.64, HBA 3, HBD 0, PSA 47.03, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc3ccccc3c(N)c2-c2ccccc2)cc1
InChIKey: DQFDBTGRKSFVFQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme chemiluminescent enzyme assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 374.47, ALogP 4.55, HBA 4, HBD 1, PSA 73.05, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc3ccccc3c(C(=O)O)c2-c2ccccc2)cc1
InChIKey: QIPZVWKUJCEWTF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme chemiluminescent enzyme assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 403.46, ALogP 4.67, HBA 4, HBD 1, PSA 84.33, QED 0.54
Compound (SMILES): O=C(/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1ccc(O)cc1O
InChIKey: YNWXJFQOCHMPCK-LXGDFETPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using H-Gly-Pro-AMC peptide substrate assessed as increase in fluorescence for 20 mins by fluorimetric assay
Measurement: IC50 = 26920 nM (pChEMBL 4.570000171661377)
Descriptors: MW 418.4, ALogP 0.17, HBA 9, HBD 6, PSA 156.91, QED 0.28
Compound (SMILES): CC(C)(C)c1cc(CC2SC(=O)N=C2O)cc(C(C)(C)C)c1O
InChIKey: QDYYSPGKYXWGSL-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: B0K020
Assay: Displacement of [3H]rosiglitazone from rat liver mitochondrial mitoNEET by scintillation counting
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 335.47, ALogP 4.72, HBA 3, HBD 2, PSA 69.89, QED 0.82
Compound (SMILES): C1=C(c2c[nH]c3ccccc23)CCN(CCc2coc3ccccc23)C1
InChIKey: XADLWMQBIFTFBT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes
Measurement: Ki = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 342.44, ALogP 5.25, HBA 2, HBD 1, PSA 32.17, QED 0.55
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)c(OC)c1
InChIKey: RIAYIRFYWCEXLV-UXBLZVDNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 302.76, ALogP 4.25, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): FC(F)Oc1ccc(-c2ccnc3cc(-c4cccc(I)c4)nn23)cc1OCC1CC1
InChIKey: FQZGDAXSZAZJSW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 533.32, ALogP 6.06, HBA 5, HBD 0, PSA 48.65, QED 0.27
Compound (SMILES): FC(F)Oc1ccc(-c2ccnc3cc(-c4cccnc4)nn23)cc1OCC1CC1
InChIKey: DFHBSRVTPHLECE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 408.41, ALogP 4.85, HBA 6, HBD 0, PSA 61.54, QED 0.44
Compound (SMILES): C=C[C@]12c3c4ccc(O)c3O[C@H]1C(=O)CC[C@@]2(O)[C@H](NCC1CC1)C4.Cl
InChIKey: HEJXUOXPCFQTKU-ITLPAZOVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 341.41, ALogP 1.6, HBA 5, HBD 3, PSA 78.79, QED 0.73
Compound (SMILES): CN(CC1CC1)C1Cc2ccc(O)c3c2[C@@]2(CCn4ccnn4)[C@@H](O3)C(=O)CC[C@@]12O.Cl
InChIKey: CMSVYGJZHBMNEU-GLLSFLROSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 424.5, ALogP 1.43, HBA 8, HBD 2, PSA 100.71, QED 0.72
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: NYOUWNQJCVZGBR-ZVVXMFRTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 653.79, ALogP 0.73, HBA 6, HBD 9, PSA 234.1, QED 0.04
Compound (SMILES): CC(=O)NCC(=O)N(CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O)Cc1ccccc1
InChIKey: YBYMKNFNNNSTAX-GMTSZFNJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 809.93, ALogP -0.56, HBA 8, HBD 10, PSA 286.59, QED 0.03
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O)Cc1ccccc1
InChIKey: NNWTYMHQMMPOOT-AFEGWXKPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 809.93, ALogP -0.56, HBA 8, HBD 10, PSA 286.59, QED 0.03
Compound (SMILES): CC(=O)NCC(=O)N(CC(=O)N(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O)Cc1ccccc1)Cc1ccccc1
InChIKey: UENCACMFJICPLI-HEVIKAOCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 809.93, ALogP -0.26, HBA 8, HBD 9, PSA 277.8, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN(Cc2ccccc2)C(=O)CCC(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ORYWRHNGBVOBHL-XFQWPLCWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 835.97, ALogP -0.08, HBA 8, HBD 9, PSA 277.8, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CN(Cc2ccccc2)C(=O)[C@H](Cc2ccccc2)NC(=O)CCC(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HJUBFBDOZXYEPW-IMKBVMFZSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 835.97, ALogP -0.08, HBA 8, HBD 9, PSA 277.8, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CN(Cc2ccccc2)C(=O)CN(Cc2ccccc2)C(=O)CCC(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: XVDUHIYVXSMUJO-PXLJZGITSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 835.97, ALogP 0.22, HBA 8, HBD 8, PSA 269.01, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN(Cc2ccccc2)C(=O)CCCC(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: DVNWJYATAPNBQI-PDHQKIGBSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 849.99, ALogP 0.31, HBA 8, HBD 9, PSA 277.8, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CN(Cc2ccccc2)C(=O)[C@H](Cc2ccccc2)NC(=O)CCCC(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: BRQLNASGHKQEIB-KVBYWJEESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 849.99, ALogP 0.31, HBA 8, HBD 9, PSA 277.8, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CN(Cc2ccccc2)C(=O)CN(Cc2ccccc2)C(=O)CCCC(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: SMOLPOMQFBNJFJ-ZPGRZCPFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 849.99, ALogP 0.61, HBA 8, HBD 8, PSA 269.01, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN(Cc2ccccc2)C(=O)CCCCC(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: KJIJKOIUSIULPV-QOEXFKEZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 = 7170 nM (pChEMBL 5.139999866485596)
Descriptors: MW 864.02, ALogP 0.7, HBA 8, HBD 9, PSA 277.8, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CN(Cc2ccccc2)C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCC(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: UFTHOJUCAJELPF-FSEITFBQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 864.02, ALogP 0.7, HBA 8, HBD 9, PSA 277.8, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CN(Cc2ccccc2)C(=O)CN(Cc2ccccc2)C(=O)CCCCC(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: IFVMGZUEGABMFC-BCRBLDSWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 864.02, ALogP 1, HBA 8, HBD 8, PSA 269.01, QED 0.06
Compound (SMILES): Fc1ccc2c(C3=CCN(CCc4coc5ccccc45)CC3)c[nH]c2c1
InChIKey: WVNFUIRFEIEFKM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes
Measurement: Ki = 2.55 nM (pChEMBL 8.59000015258789)
Descriptors: MW 360.43, ALogP 5.39, HBA 2, HBD 1, PSA 32.17, QED 0.53
Compound (SMILES): Fc1ccc2[nH]cc(C3=CCN(CCc4coc5ccccc45)CC3)c2c1
InChIKey: UQJKOGAIEZXISJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 360.43, ALogP 5.39, HBA 2, HBD 1, PSA 32.17, QED 0.53
Compound (SMILES): O=[N+]([O-])c1cnc(Sc2nnc(NCC3CCCO3)s2)s1
InChIKey: NPTAQBDOXYZRPW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Displacement of biotin-labeled pep-JIP1from JNK2 by DELFIA assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 345.43, ALogP 2.64, HBA 10, HBD 1, PSA 103.07, QED 0.63
Compound (SMILES): CCCNc1nnc(Sc2ncc([N+](=O)[O-])s2)s1
InChIKey: QEQSYHIYQPZYMF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Displacement of biotin-labeled pep-JIP1from JNK2 by DELFIA assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 303.39, ALogP 2.88, HBA 9, HBD 1, PSA 93.84, QED 0.65
Compound (SMILES): COc1ccc(CNc2nnc(Sc3ncc([N+](=O)[O-])s3)s2)cc1
InChIKey: NZKBYLCWYHKFFH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Displacement of biotin-labeled pep-JIP1from JNK2 by DELFIA assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 381.46, ALogP 3.67, HBA 10, HBD 1, PSA 103.07, QED 0.49
Compound (SMILES): COCCNc1nnc(Sc2ncc([N+](=O)[O-])s2)s1
InChIKey: BEWZDJYSVBMQJT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 319.39, ALogP 2.11, HBA 10, HBD 1, PSA 103.07, QED 0.47
Compound (SMILES): COc1ccc(CCNc2nnc(Sc3ncc([N+](=O)[O-])s3)s2)cc1OC
InChIKey: IFYDDUABVTWOCJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Displacement of biotin-labeled pep-JIP1from JNK2 by DELFIA assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 425.52, ALogP 3.73, HBA 11, HBD 1, PSA 112.3, QED 0.4
Compound (SMILES): [O-][n+]1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1
InChIKey: WEZKAVBVBABLRE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D in U937 cells assessed as cAMP accumulation
Measurement: EC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 424.41, ALogP 4.09, HBA 6, HBD 0, PSA 75.59, QED 0.33
Compound (SMILES): CCN(CCN(CC)S(=O)(=O)c1ccc(O)c(O)c1)S(=O)(=O)c1ccc(O)c(O)c1
InChIKey: KULDNHPCSUYZFZ-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Fluorometric Plate Assay: To determine the efficacy of various synthesized PAI-1 inhibitor compounds, a fluorometric plate assay was carried out to measure the half maximal inhibitory concentration (IC50) of these compounds on recombinant active human PAI-1 in vitro. An IC50 is a measure of the effectiveness of a compound in inhibiting biological or biochemical function. Stated another way, IC50 represents the concentration of a drug that is required for 50% inhibition in vitro. The IC50 of various compounds was measured using a fluorometric plate assay as set out below, and the results are shown in Table 3.Recombinant active human PAI-1 (Molecular Innovations) (final 1 nM) was incubated for 15 min at 23 C. with increasing concentrations of each compound in 100 mM NaCl, 40 mM HEPES, 0.005% Tween-20, 10% DMSO, pH 7.8. Alternately, the assay has been carried out using low concentrations of DMSO (about 0.1% DMSO or less) in the buffer. In various aspects, the invention does not require a solvent, like DMSO.
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 460.53, ALogP 1.23, HBA 8, HBD 4, PSA 155.68, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=S2c1ccc(Br)cc1
InChIKey: LWSWLSGAKCSXBP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human recombinant COX1 in human platelets by enzyme immunoassay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 387.24, ALogP 3.28, HBA 4, HBD 0, PSA 89.64, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)S(c1ccc(Br)cc1)=NS2(=O)=O
InChIKey: QZUCRZKNXXRCTI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in mouse RAW264.7 cells by enzyme immunoassay
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 387.24, ALogP 3.28, HBA 4, HBD 0, PSA 89.64, QED 0.58
Compound (SMILES): Fc1ccc2occ(CCN3CC=C(c4c[nH]c5ccccc45)CC3)c2c1
InChIKey: WHPJHAJZAJIYQY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from 5-HT transporter in rat frontal cortical synaptosomes
Measurement: Ki = 3.14 nM (pChEMBL 8.5)
Descriptors: MW 360.43, ALogP 5.39, HBA 2, HBD 1, PSA 32.17, QED 0.53
Compound (SMILES): CCC(C)Nc1nnc(Sc2ncc([N+](=O)[O-])s2)s1
InChIKey: WUIDPYLIBFVBIQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Displacement of biotin-labeled pep-JIP1from JNK2 by DELFIA assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 317.42, ALogP 3.26, HBA 9, HBD 1, PSA 93.84, QED 0.65
Compound (SMILES): CCNc1nnc(Sc2ncc([N+](=O)[O-])s2)s1
InChIKey: BPCMQWOFXSCZRX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Displacement of biotin-labeled pep-JIP1from JNK2 by DELFIA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 289.37, ALogP 2.49, HBA 9, HBD 1, PSA 93.84, QED 0.67
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1I
InChIKey: TTYCBCDSPQHLDE-UAKXSSHOSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as calcium elevation by fura2/AM assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 530.06, ALogP -2.01, HBA 10, HBD 6, PSA 217.84, QED 0.17
Compound (SMILES): O=c1ccn([C@H]2[C@H](O)[C@H](O)[C@]3(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@H]23)c(=O)[nH]1
InChIKey: XWFVJTIKQWQNID-KAACBLBJSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Measure of Agonist Potency at human P2Y purinoceptor 4 (hP2Y4) stably expressed in 131N1 astrocytoma cell
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 494.18, ALogP -1.84, HBA 11, HBD 7, PSA 255.14, QED 0.2
Compound (SMILES): COc1cccc(C(O)(c2cccc(OC)c2)C2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)c1
InChIKey: AQMNFHDKMYQSLM-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of MAGL in mouse brain membrane
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 492.53, ALogP 4.76, HBA 7, HBD 1, PSA 111.37, QED 0.37
Compound (SMILES): COc1ccccc1C(O)(c1ccccc1OC)C1CCN(C(=O)Oc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: XFCUXOVAZJSYFN-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of MAGL in mouse brain membrane
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 492.53, ALogP 4.76, HBA 7, HBD 1, PSA 111.37, QED 0.37
Compound (SMILES): COc1ccc(C(O)(c2ccc(OC)c(OC)c2)C2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)cc1OC
InChIKey: MVYBTKBQHTXWBA-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of MAGL in mouse brain membrane
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 552.58, ALogP 4.78, HBA 9, HBD 1, PSA 129.83, QED 0.29
Compound (SMILES): CCCCCc1cc2c(c(C(N)=O)c1)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2
InChIKey: XSWWJHJDEBCLHT-SJLPKXTDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from CB2 receptor
Measurement: Ki = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 341.5, ALogP 5.13, HBA 2, HBD 1, PSA 52.32, QED 0.6
Compound (SMILES): CCCCCc1cc2c(c(C(=O)NC)c1)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2
InChIKey: MZHNUMCPWUODDN-IEBWSBKVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from CB2 receptor
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 355.52, ALogP 5.39, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CCCCCc1cc2c(c(C(=O)N(C)C)c1)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2
InChIKey: SXSWRWFROSBTCV-UYAOXDASSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from CB2 receptor
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 369.55, ALogP 5.73, HBA 2, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): CCCCCc1cc2c(c(C(=O)NCC(N)=O)c1)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2
InChIKey: GCUHDOKPPLNQHJ-IEBWSBKVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from CB2 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 398.55, ALogP 4.25, HBA 3, HBD 2, PSA 81.42, QED 0.53
Compound (SMILES): CCCCCc1cc2c(c(C(=O)NC(CO)CO)c1)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2
InChIKey: UKUPLUXNDHTNBT-TZIWHRDSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from CB2 receptor
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 415.57, ALogP 4.11, HBA 4, HBD 3, PSA 78.79, QED 0.44
Compound (SMILES): S=C(NN=C(c1cccc(Br)c1)c1cccc(Br)c1)Nc1ccccc1
InChIKey: IAEROBOFMMECMP-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.24, ALogP 5.95, HBA 2, HBD 2, PSA 36.42, QED 0.27
Compound (SMILES): S=C(NCc1ccccc1)NN=C(c1cccc(Br)c1)c1cccc(Br)c1
InChIKey: ORYYRFHYUYKQQR-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.26, ALogP 5.63, HBA 2, HBD 2, PSA 36.42, QED 0.27
Compound (SMILES): CCNC(=S)NN=C(c1cccc(Br)c1)c1cccc(Br)c1
InChIKey: CXQWYHDDYQTDBT-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.19, ALogP 4.45, HBA 2, HBD 2, PSA 36.42, QED 0.42