lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cc(/C=C/c2ccccc2)oc2ccccc12
InChIKey: LSTAHPMLLDYWKN-ZHACJKMWSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 248.28, ALogP 3.96, HBA 2, HBD 0, PSA 30.21, QED 0.69
Compound (SMILES): O=C(OCCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIKey: SUQKPOGAPWZPRM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 31550 nM (pChEMBL 4.5)
Descriptors: MW 443.59, ALogP 5.89, HBA 4, HBD 0, PSA 38.77, QED 0.29
Compound (SMILES): O=C(OCCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1)c1ccc(Cl)cc1
InChIKey: XOLJQOANRCUANC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 478.03, ALogP 6.55, HBA 4, HBD 0, PSA 38.77, QED 0.25
Compound (SMILES): O=C(OCCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1)c1ccc(F)cc1
InChIKey: MVIZKYMCKNLHOB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 22190 nM (pChEMBL 4.650000095367432)
Descriptors: MW 461.58, ALogP 6.03, HBA 4, HBD 0, PSA 38.77, QED 0.27
Compound (SMILES): O=C(OCCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1
InChIKey: QWCNWPIATXKXKM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 26830 nM (pChEMBL 4.570000171661377)
Descriptors: MW 488.58, ALogP 5.8, HBA 6, HBD 0, PSA 81.91, QED 0.15
Compound (SMILES): CC(C)(C)c1ccc(C(=O)OCCCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: OZFZSZURBQGDFI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 78920 nM (pChEMBL 4.099999904632568)
Descriptors: MW 499.7, ALogP 7.19, HBA 4, HBD 0, PSA 38.77, QED 0.22
Compound (SMILES): CC(C)c1ccc(C(=O)OCCCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: QUOAJLYKYXSDOC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 23210 nM (pChEMBL 4.630000114440918)
Descriptors: MW 485.67, ALogP 7.02, HBA 4, HBD 0, PSA 38.77, QED 0.22
Compound (SMILES): O=C(OCCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1)c1cccc(Cl)c1
InChIKey: POYPPSSYHBKLEI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 57870 nM (pChEMBL 4.239999771118164)
Descriptors: MW 478.03, ALogP 6.55, HBA 4, HBD 0, PSA 38.77, QED 0.25
Compound (SMILES): O=C(OCCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1)c1cccc(F)c1
InChIKey: DYTKBQNLTOIBHE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 31550 nM (pChEMBL 4.5)
Descriptors: MW 461.58, ALogP 6.03, HBA 4, HBD 0, PSA 38.77, QED 0.27
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)OCCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1
InChIKey: GAGXMDYTZIENSW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 13650 nM (pChEMBL 4.869999885559082)
Descriptors: MW 493.05, ALogP 6.94, HBA 4, HBD 1, PSA 50.8, QED 0.31
Compound (SMILES): O=C(Nc1ccc(F)cc1)OCCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1
InChIKey: WLJQCKZUHRFXBV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 15670 nM (pChEMBL 4.800000190734863)
Descriptors: MW 476.59, ALogP 6.43, HBA 4, HBD 1, PSA 50.8, QED 0.34
Compound (SMILES): O=C(OCCCCN1CCC(OCc2ccccc2)CC1)c1ccccc1
InChIKey: PIHTVJYRMYAPDJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 367.49, ALogP 4.3, HBA 4, HBD 0, PSA 38.77, QED 0.49
Compound (SMILES): O=C(OCCCCN1CCC(OCc2ccccc2)CC1)c1ccc(Cl)cc1
InChIKey: ZUARKRNDJKGEIT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 401.93, ALogP 4.96, HBA 4, HBD 0, PSA 38.77, QED 0.44
Compound (SMILES): O=C(OCCCCN1CCC(OCc2ccccc2)CC1)c1ccc(F)cc1
InChIKey: WNLQOEBYDOWFBU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 385.48, ALogP 4.44, HBA 4, HBD 0, PSA 38.77, QED 0.47
Compound (SMILES): O=C(OCCCCN1CCC(OCc2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1
InChIKey: CBYWQHUSTLWEBJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 412.49, ALogP 4.21, HBA 6, HBD 0, PSA 81.91, QED 0.25
Compound (SMILES): CC(C)(C)c1ccc(C(=O)OCCCCN2CCC(OCc3ccccc3)CC2)cc1
InChIKey: GFIJRXDCBUNMRS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 15230 nM (pChEMBL 4.820000171661377)
Descriptors: MW 423.6, ALogP 5.6, HBA 4, HBD 0, PSA 38.77, QED 0.39
Compound (SMILES): CC(C)c1ccc(C(=O)OCCCCN2CCC(OCc3ccccc3)CC2)cc1
InChIKey: CHWHEVBNJSELJL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 10790 nM (pChEMBL 4.96999979019165)
Descriptors: MW 409.57, ALogP 5.43, HBA 4, HBD 0, PSA 38.77, QED 0.39
Compound (SMILES): O=C(OCCCCN1CCC(OCc2ccccc2)CC1)c1cccc(Cl)c1
InChIKey: NDGPQNPYSUGIAY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 401.93, ALogP 4.96, HBA 4, HBD 0, PSA 38.77, QED 0.44
Compound (SMILES): O=C(OCCCCN1CCC(OCc2ccccc2)CC1)c1cccc(F)c1
InChIKey: YJPYLKLJKPTNBQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 385.48, ALogP 4.44, HBA 4, HBD 0, PSA 38.77, QED 0.47
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)OCCCCN1CCC(OCc2ccccc2)CC1
InChIKey: BTLPMPJMTSKASK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 416.95, ALogP 5.35, HBA 4, HBD 1, PSA 50.8, QED 0.56
Compound (SMILES): O=C(Nc1ccc(F)cc1)OCCCCN1CCC(OCc2ccccc2)CC1
InChIKey: MVZFGRRKRJNJDO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 400.49, ALogP 4.84, HBA 4, HBD 1, PSA 50.8, QED 0.61
Compound (SMILES): Cc1ccccc1OCC(O)CO
InChIKey: JWDYCNIAQWPBHD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 182.22, ALogP 0.73, HBA 3, HBD 2, PSA 49.69, QED 0.72
Compound (SMILES): OCC(O)COc1ccc(Cl)cc1
InChIKey: MXOAEAUPQDYUQM-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 202.64, ALogP 1.07, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): CCCCNS(=O)(=O)NCCCC
InChIKey: FLJVRWOWKXUFRB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 208.33, ALogP 1.01, HBA 2, HBD 2, PSA 58.2, QED 0.58
Compound (SMILES): O=S(=O)(NC1CCCCC1)NC1CCCCC1
InChIKey: TWRLCLQBOADOST-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 260.4, ALogP 2.08, HBA 2, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): O=S(=O)(NC1CC1)NC1CC1
InChIKey: ZOQDOPYXZSNICA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 176.24, ALogP -0.26, HBA 2, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): O=S(=O)(NCc1ccccc1)NCc1ccccc1
InChIKey: PURCZXCDZQICPW-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 276.36, ALogP 1.81, HBA 2, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): O=S(=O)(N1CCOCC1)N1CCOCC1
InChIKey: SOBXUYMZUBUAOG-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 48800 nM (pChEMBL 4.309999942779541)
Descriptors: MW 236.29, ALogP -1.1, HBA 4, HBD 0, PSA 59.08, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)NS(=O)(=O)NCc1ccccc1
InChIKey: LQYHTXUYYNNFPZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 286.35, ALogP 1.55, HBA 4, HBD 2, PSA 84.5, QED 0.88
Compound (SMILES): CCCN(CCC)S(=O)(=O)NC(=O)OC(C)(C)C
InChIKey: LWDIHELSNDCLEF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 280.39, ALogP 1.88, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): CCCN(CCC)S(N)(=O)=O
InChIKey: BIKQUQHYRKDRDO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 180.27, ALogP 0.31, HBA 2, HBD 1, PSA 63.4, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(CNC(=S)NCc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: LOMAEJPLJSUBML-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity towards rat TRPV1 expressed in CHO cells
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 405.59, ALogP 3.52, HBA 3, HBD 3, PSA 70.23, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(CNC(=S)NC2(c3ccc(NS(C)(=O)=O)cc3)CC2)cc1
InChIKey: YYLVMGHNCVDXMB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells by Ca2+ uptake assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 431.63, ALogP 4.01, HBA 3, HBD 3, PSA 70.23, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(CNC(=S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: DUHBVFMCIJLUJX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity towards rat TRPV1 expressed in CHO cells
Measurement: Ki = 9.16 nM (pChEMBL 8.039999961853027)
Descriptors: MW 423.58, ALogP 3.66, HBA 3, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): CC(NC(=S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: DEJBDWNJCXYNAW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells by Ca2+ uptake assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 437.61, ALogP 4.22, HBA 3, HBD 3, PSA 70.23, QED 0.59
Compound (SMILES): C[C@@H](NC(=S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: DEJBDWNJCXYNAW-CQSZACIVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells by Ca2+ uptake assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 437.61, ALogP 4.22, HBA 3, HBD 3, PSA 70.23, QED 0.59
Compound (SMILES): C[C@H](NC(=S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: DEJBDWNJCXYNAW-AWEZNQCLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells by Ca2+ uptake assay
Measurement: Ki = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 437.61, ALogP 4.22, HBA 3, HBD 3, PSA 70.23, QED 0.59
Compound (SMILES): CCC(NC(=S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: OLRNQJGCPCSVOA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells by Ca2+ uptake assay
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 451.63, ALogP 4.61, HBA 3, HBD 3, PSA 70.23, QED 0.54
Compound (SMILES): CC(C)C(NC(=S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: XXUIMTBEAXONLM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells by Ca2+ uptake assay
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 465.66, ALogP 4.86, HBA 3, HBD 3, PSA 70.23, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(CNC(=S)NC(Cc2ccccc2)c2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: QZHYGUFQKPLWOR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells by Ca2+ uptake assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 513.7, ALogP 5.44, HBA 3, HBD 3, PSA 70.23, QED 0.35
Compound (SMILES): CC(C)(C)c1ccc(CNC(=S)NC(c2ccccc2)c2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: YRXUZPVHEODWGY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells by Ca2+ uptake assay
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 499.68, ALogP 5.25, HBA 3, HBD 3, PSA 70.23, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(CNC(=S)NC(C)(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: OEGSVMKQKOMMCK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells by Ca2+ uptake assay
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 451.63, ALogP 4.39, HBA 3, HBD 3, PSA 70.23, QED 0.57
Compound (SMILES): COc1cc(CNC(=S)NCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O
InChIKey: QGFPXWPVMTWSAE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity towards rat TRPV1 expressed in CHO cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 435.62, ALogP 3.53, HBA 4, HBD 3, PSA 79.46, QED 0.58
Compound (SMILES): COc1cc(C(C)NC(=S)NCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O
InChIKey: SEOINLCVVSFYDO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells by Ca2+ uptake assay
Measurement: Ki = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 449.64, ALogP 4.09, HBA 4, HBD 3, PSA 79.46, QED 0.55
Compound (SMILES): COc1cc(C(C)(C)NC(=S)NCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O
InChIKey: PTLGVGAYBQPZMG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells by Ca2+ uptake assay
Measurement: Ki = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 463.67, ALogP 4.26, HBA 4, HBD 3, PSA 79.46, QED 0.53
Compound (SMILES): COc1cc(C2(NC(=S)NCc3ccc(C(C)(C)C)cc3)CC2)ccc1NS(C)(=O)=O
InChIKey: DNPKVROEPMZSJT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 receptor expressed in CHO cells by Ca2+ uptake assay
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 461.65, ALogP 4.02, HBA 4, HBD 3, PSA 79.46, QED 0.54
Compound (SMILES): N=C(N)NCCCCCCCN
InChIKey: YAOAMZOGXBMLFQ-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9GSW0
Assay: Inhibition of recombinant deoxyhypusine synthase in Plasmodium falciparum NF54
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 172.28, ALogP 0.38, HBA 2, HBD 4, PSA 87.92, QED 0.25
Compound (SMILES): COc1ccc(C2=Cc3ccccc3CC2)c(OC)c1OC
InChIKey: WOSGVZBVAWUJJN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by measuring PGE2
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 296.37, ALogP 4.2, HBA 3, HBD 0, PSA 27.69, QED 0.85
Compound (SMILES): COc1ccc(C2=Cc3ccccc3CC2)cc1OC
InChIKey: CUFZHHHXCYGADT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by measuring PGE2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.34, ALogP 4.19, HBA 2, HBD 0, PSA 18.46, QED 0.83
Compound (SMILES): C1=C(c2ccc3c(c2)OCO3)CCc2ccccc21
InChIKey: VFESJEICEJEIDF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by measuring PGE2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.3, ALogP 3.9, HBA 2, HBD 0, PSA 18.46, QED 0.76
Compound (SMILES): COc1ccc2c(c1)CCC(c1ccc(OC)c(OC)c1)=C2
InChIKey: NUTMENHCDQQVFK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by measuring PGE2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 296.37, ALogP 4.2, HBA 3, HBD 0, PSA 27.69, QED 0.85
Compound (SMILES): COc1ccc2c(c1)CCC(c1ccc(OC)c(OC)c1OC)=C2
InChIKey: KNCXAHRBEFCGRN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by measuring PGE2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.39, ALogP 4.21, HBA 4, HBD 0, PSA 36.92, QED 0.82
Compound (SMILES): C1=C(c2ccc3c(c2)OCO3)Cc2ccccc21
InChIKey: JPKHJTXWUUOHEF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by measuring PGE2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 236.27, ALogP 3.51, HBA 2, HBD 0, PSA 18.46, QED 0.75
Compound (SMILES): COc1ccccc1C1=Cc2ccccc2C1
InChIKey: APOFCYAJMPJCJI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by measuring PGE2
Measurement: IC50 = 62300 nM (pChEMBL 4.210000038146973)
Descriptors: MW 222.29, ALogP 3.79, HBA 1, HBD 0, PSA 9.23, QED 0.75
Compound (SMILES): COc1ccc(C2=Cc3ccccc3C2)c(OC)c1OC
InChIKey: ULQHBVJHLIJHLL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by measuring PGE2
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 282.34, ALogP 3.81, HBA 3, HBD 0, PSA 27.69, QED 0.85
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
InChIKey: PZRHRDRVRGEVNW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: 50% inhibitory concentration against phosphodiesterase 5 (PDE5) from porcine platelets
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 211.22, ALogP 1.62, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): CSc1ccc(C[C@H](C)N)cc1
InChIKey: OLEWMKVPSUCNLG-QMMMGPOBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAOB
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 181.3, ALogP 2.3, HBA 2, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): CCSc1ccc(C[C@H](C)N)cc1
InChIKey: WOBAXWXQKSIHCH-VIFPVBQESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAOB
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 195.33, ALogP 2.69, HBA 2, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): CCCSc1ccc(C[C@H](C)N)cc1
InChIKey: HIOIYGZUYPHUTC-JTQLQIEISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in Pichia pastoris
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 209.36, ALogP 3.08, HBA 2, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): CCCCSc1ccc(C[C@H](C)N)cc1
InChIKey: RRHFSAVFMIWFCE-NSHDSACASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat brain MAOB
Measurement: Ki = 8925 nM (pChEMBL 5.050000190734863)
Descriptors: MW 223.38, ALogP 3.47, HBA 2, HBD 1, PSA 26.02, QED 0.59
Compound (SMILES): C[C@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: LSLYOANBFKQKPT-DIFFPNOSSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.56
Compound (SMILES): C[C@@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: LSLYOANBFKQKPT-GTNSWQLSSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.56
Compound (SMILES): C[C@H](Cc1ccc(O)cc1)NC[C@@H](O)c1cc(O)cc(O)c1
InChIKey: LSLYOANBFKQKPT-PIGZYNQJSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.56
Compound (SMILES): O=Cc1cc(Br)cc(Br)c1O
InChIKey: JHZOXYGFQMROFJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: In Vitro Enzyme Assays: IRE-1 alpha, T1 RNase, and RNase A assays carried out in vitro with several o-vanillin derivatives to demonstrate selectivity of the derivatives for IRE-1 alpha. T1 RNase was assayed as follows. Five ul of a reaction mixture comprising 1x reaction buffer (5x reaction buffer is 100 mM Hepes pH 7.5, 250 mM KOAc, 2.5 mM MgCl2), 3 mM DTT, and 0.4% polyethylene glycol water were added to each well of 384 well plates. Twenty-five nanoliters of a 1 mM test compound solution were added to test wells. Three ul of a 1/48,000 dilution of an approximately 200,000 U/ml RNase T1 (Worthington) preparation were added to each test well and to positive control wells (final concentration 49.5 pg/well). Negative control wells contained only reaction mixture and test compound. After spinning the plates at 1200 rpm for 30 seconds, 3 ul of the mini-XBP-1 mRNA stem-loop substrate described in Example 1 were added to each well of a control plate.
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 279.92, ALogP 2.73, HBA 2, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): C[C@@H](Cc1ccc(O)cc1)NC[C@@H](O)c1cc(O)cc(O)c1
InChIKey: LSLYOANBFKQKPT-APPDUMDISA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.56
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@H](O)c2cc(O)cc(O)c2)cc1
InChIKey: WHAUNCTVVNUUIP-XIKOKIGWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 317.39, ALogP 2.36, HBA 5, HBD 4, PSA 81.95, QED 0.63
Compound (SMILES): COc1ccc(C[C@H](C)NC[C@H](O)c2cc(O)cc(O)c2)cc1
InChIKey: WHAUNCTVVNUUIP-SGTLLEGYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 317.39, ALogP 2.36, HBA 5, HBD 4, PSA 81.95, QED 0.63
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@@H](O)c2cc(O)cc(O)c2)cc1
InChIKey: WHAUNCTVVNUUIP-KZULUSFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 317.39, ALogP 2.36, HBA 5, HBD 4, PSA 81.95, QED 0.63
Compound (SMILES): COc1ccc(C[C@H](C)NC[C@@H](O)c2cc(O)cc(O)c2)cc1
InChIKey: WHAUNCTVVNUUIP-KPZWWZAWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 317.39, ALogP 2.36, HBA 5, HBD 4, PSA 81.95, QED 0.63
Compound (SMILES): C[C@H](Cc1ccccc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: GGCAKMLDJKMBIK-PXAZEXFGSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 287.36, ALogP 2.35, HBA 4, HBD 4, PSA 72.72, QED 0.66
Compound (SMILES): C[C@@H](Cc1ccccc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: GGCAKMLDJKMBIK-SJCJKPOMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 287.36, ALogP 2.35, HBA 4, HBD 4, PSA 72.72, QED 0.66
Compound (SMILES): C[C@H](Cc1ccccc1)NC[C@@H](O)c1cc(O)cc(O)c1
InChIKey: GGCAKMLDJKMBIK-SJKOYZFVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 287.36, ALogP 2.35, HBA 4, HBD 4, PSA 72.72, QED 0.66
Compound (SMILES): C[C@@H](Cc1ccccc1)NC[C@@H](O)c1cc(O)cc(O)c1
InChIKey: GGCAKMLDJKMBIK-YVEFUNNKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 287.36, ALogP 2.35, HBA 4, HBD 4, PSA 72.72, QED 0.66
Compound (SMILES): C[C@H](Cc1ccc(N)cc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: DQBZJEHRQMHGPO-DIFFPNOSSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]CGP-12177 from beta-1 adrenergic receptor in Sprague-Dawley rat cortical membrane
Measurement: Ki = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 302.37, ALogP 1.93, HBA 5, HBD 5, PSA 98.74, QED 0.53
Compound (SMILES): C[C@@H](Cc1ccc(N)cc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: DQBZJEHRQMHGPO-GTNSWQLSSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 302.37, ALogP 1.93, HBA 5, HBD 5, PSA 98.74, QED 0.53
Compound (SMILES): C[C@H](Cc1ccc(N)cc1)NC[C@@H](O)c1cc(O)cc(O)c1
InChIKey: DQBZJEHRQMHGPO-PIGZYNQJSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 302.37, ALogP 1.93, HBA 5, HBD 5, PSA 98.74, QED 0.53
Compound (SMILES): C[C@@H](Cc1ccc(N)cc1)NC[C@@H](O)c1cc(O)cc(O)c1
InChIKey: DQBZJEHRQMHGPO-APPDUMDISA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 302.37, ALogP 1.93, HBA 5, HBD 5, PSA 98.74, QED 0.53
Compound (SMILES): C[C@H](Cc1cccc2ccccc12)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: QGUPDXLZKDANGO-SZNDQCEHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 337.42, ALogP 3.51, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): C[C@@H](Cc1cccc2ccccc12)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: QGUPDXLZKDANGO-QKKBWIMNSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 337.42, ALogP 3.51, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): C[C@H](Cc1cccc2ccccc12)NC[C@@H](O)c1cc(O)cc(O)c1
InChIKey: QGUPDXLZKDANGO-SPLOXXLWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 1780 nM (pChEMBL 5.75)
Descriptors: MW 337.42, ALogP 3.51, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): C[C@@H](Cc1cccc2ccccc12)NC[C@@H](O)c1cc(O)cc(O)c1
InChIKey: QGUPDXLZKDANGO-LHSJRXKWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 337.42, ALogP 3.51, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): CCCC[C@@H](C)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: HJBVVZKHZKVCCY-YGRLFVJLSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 9280 nM (pChEMBL 5.03000020980835)
Descriptors: MW 253.34, ALogP 2.3, HBA 4, HBD 4, PSA 72.72, QED 0.6
Compound (SMILES): CCCC[C@H](C)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: HJBVVZKHZKVCCY-HZMBPMFUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 31400 nM (pChEMBL 4.5)
Descriptors: MW 253.34, ALogP 2.3, HBA 4, HBD 4, PSA 72.72, QED 0.6
Compound (SMILES): CCCC[C@@H](C)NC[C@@H](O)c1cc(O)cc(O)c1
InChIKey: HJBVVZKHZKVCCY-QMTHXVAHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 253.34, ALogP 2.3, HBA 4, HBD 4, PSA 72.72, QED 0.6
Compound (SMILES): CCCC[C@H](C)NC[C@@H](O)c1cc(O)cc(O)c1
InChIKey: HJBVVZKHZKVCCY-IINYFYTJSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]CGP-12177 from beta-1 adrenergic receptor in Sprague-Dawley rat cortical membrane
Measurement: Ki = 52600 nM (pChEMBL 4.28000020980835)
Descriptors: MW 253.34, ALogP 2.3, HBA 4, HBD 4, PSA 72.72, QED 0.6
Compound (SMILES): Oc1cc(O)cc([C@@H](O)CNCCc2ccccc2)c1
InChIKey: IQFFDUZWXIAVOU-INIZCTEOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 273.33, ALogP 1.96, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): Oc1cc(O)cc([C@H](O)CNCCc2ccccc2)c1
InChIKey: IQFFDUZWXIAVOU-MRXNPFEDSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta-2 adrenergic receptor expressed in HEK293 cells
Measurement: Ki = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 273.33, ALogP 1.96, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): CCOc1ccc(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: AMZSIFYUTBMXDS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on PPARdelta transactivation activity in HEK293 cells
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 423.43, ALogP 4.69, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): CCCOc1ccc(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: PBGXLTDXYAQRQY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on PPARdelta transactivation activity in HEK293 cells
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 437.46, ALogP 5.08, HBA 3, HBD 2, PSA 75.63, QED 0.54
Compound (SMILES): CCCCOc1ccc(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: PGMNREGYAOBCRN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on PPARdelta transactivation activity in HEK293 cells
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 451.49, ALogP 5.47, HBA 3, HBD 2, PSA 75.63, QED 0.44
Compound (SMILES): CCCCCCOc1ccc(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: HXLPZGNZHMZDIY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on PPARdelta transactivation activity in HEK293 cells
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 479.54, ALogP 6.25, HBA 3, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): CCC(Cc1ccc(OCc2ccccc2)c(CNC(=O)c2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: ADFJDYBYPYXLEP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on PPARdelta transactivation activity in HEK293 cells
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 485.5, ALogP 5.87, HBA 3, HBD 2, PSA 75.63, QED 0.38
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2F)c1)C(=O)O
InChIKey: BDLLIPYDNFENMY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma transfected in HEK293 cells by GAL4 transactivation assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 427.39, ALogP 4.44, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): CCCOc1ccc(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: UGUQWKRCJKSPSZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on PPARdelta transactivation activity in HEK293 cells
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 455.45, ALogP 5.22, HBA 3, HBD 2, PSA 75.63, QED 0.48
Compound (SMILES): CCCCOc1ccc(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: AJSFKATVCYWKJN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on PPARdelta transactivation activity in HEK293 cells
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 469.48, ALogP 5.61, HBA 3, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): CCCCOc1ccc(C[C@@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: AJSFKATVCYWKJN-MRXNPFEDSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on PPARalpha transactivation activity in HEK293 cells
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 469.48, ALogP 5.61, HBA 3, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): COc1ccc(CCC(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: WCPLNTGZZYRVIT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on PPARdelta transactivation activity in HEK293 cells
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 381.35, ALogP 3.66, HBA 3, HBD 2, PSA 75.63, QED 0.77
Compound (SMILES): COc1ccc(CC(C)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: PZTNQSXMMTZUAR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on PPARdelta transactivation activity in HEK293 cells
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 395.38, ALogP 3.91, HBA 3, HBD 2, PSA 75.63, QED 0.75
Compound (SMILES): CCCC(Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: BEXZWJKLLDXOCX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on PPARdelta transactivation activity in HEK293 cells
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 423.43, ALogP 4.69, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): CCCCC(Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: YKLQIFXBHVFFQC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on PPARdelta transactivation activity in HEK293 cells
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 437.46, ALogP 5.08, HBA 3, HBD 2, PSA 75.63, QED 0.54
Compound (SMILES): CCCC(Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2F)c1)C(=O)O
InChIKey: HCTIJISCCZEGNJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on PPARdelta transactivation activity in HEK293 cells
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 441.42, ALogP 4.83, HBA 3, HBD 2, PSA 75.63, QED 0.55
Compound (SMILES): CCCCC(Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2F)c1)C(=O)O
InChIKey: JSZKCNGJIUQQQN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on PPARdelta transactivation activity in HEK293 cells
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 455.45, ALogP 5.22, HBA 3, HBD 2, PSA 75.63, QED 0.48
Compound (SMILES): CCCCOc1ccc(CC(CCC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: YFOSSOSPJLEQRP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on PPARdelta transactivation activity in HEK293 cells
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 483.5, ALogP 6, HBA 3, HBD 2, PSA 75.63, QED 0.29
Compound (SMILES): CCCCOc1ccc(C[C@H](CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: AJSFKATVCYWKJN-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on PPARdelta transactivation activity in HEK293 cells
Measurement: EC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 469.48, ALogP 5.61, HBA 3, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)[C@@H](CO)OC1=O
InChIKey: KZTSLHQKWLYYAC-GOSISDBHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as decrease in p-nitrophenol production from pNPP substrate after 30 mins by HTS7000 bioassay reader analysis
Measurement: IC50 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 368.51, ALogP 4.77, HBA 5, HBD 2, PSA 83.83, QED 0.23
Compound (SMILES): CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCN1CCN(c2ccccc2)CC1
InChIKey: HIWZDJQEQMOAIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat brain 5HT2A receptor
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 426.52, ALogP 1.04, HBA 9, HBD 0, PSA 77.53, QED 0.56
Compound (SMILES): CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCN1CCN(c2ccccc2OC)CC1
InChIKey: IGPFWGIPXWSKHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat brain 5HT2A receptor
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 456.55, ALogP 1.05, HBA 10, HBD 0, PSA 86.76, QED 0.5
Compound (SMILES): CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: UEYXTWVZCSQOIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat brain 5HT2A receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 460.97, ALogP 1.7, HBA 9, HBD 0, PSA 77.53, QED 0.53
Compound (SMILES): CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCN1CCN(c2ccccc2)CC1
InChIKey: RNWYDLCDLWENRX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat brain 5HT2A receptor
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 440.55, ALogP 1.43, HBA 9, HBD 0, PSA 77.53, QED 0.53
Compound (SMILES): CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCN1CCN(c2ccccc2OC)CC1
InChIKey: PEYDMABUFGPSHJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat brain 5HT2A receptor
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 470.57, ALogP 1.44, HBA 10, HBD 0, PSA 86.76, QED 0.47
Compound (SMILES): CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: BCBOERRUIROKSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat brain 5HT2A receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 474.99, ALogP 2.09, HBA 9, HBD 0, PSA 77.53, QED 0.5
Compound (SMILES): CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCCN1CCN(c2ccccc2)CC1
InChIKey: WHXRJWMQGMTYSN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat brain 5HT2A receptor
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 440.55, ALogP 1.43, HBA 9, HBD 0, PSA 77.53, QED 0.49
Compound (SMILES): CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCCN1CCN(c2ccccc2OC)CC1
InChIKey: FDLUDVDKQLZDHH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5-HT2AR in rat cortex
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 470.57, ALogP 1.44, HBA 10, HBD 0, PSA 86.76, QED 0.44
Compound (SMILES): CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCCN1CCN(c2ccccc2)CC1
InChIKey: IEQIUDARZAZEMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat brain 5HT2A receptor
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 454.58, ALogP 1.82, HBA 9, HBD 0, PSA 77.53, QED 0.46
Compound (SMILES): CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCCN1CCN(c2ccccc2OC)CC1
InChIKey: SCNPNBGMTVLCGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat brain 5HT2A receptor
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 484.6, ALogP 1.83, HBA 10, HBD 0, PSA 86.76, QED 0.41
Compound (SMILES): CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: CTEWZVKBSGFDET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat brain 5HT2A receptor
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 489.02, ALogP 2.48, HBA 9, HBD 0, PSA 77.53, QED 0.43
Compound (SMILES): CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCN1CCc2ccccc2C1
InChIKey: VFEZKVLNVJQKMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat brain 5HT2A receptor
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 397.48, ALogP 1.28, HBA 8, HBD 0, PSA 74.29, QED 0.63
Compound (SMILES): CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCN1CCc2ccccc2C1
InChIKey: KHEZKNATRNJTBJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat brain 5HT2A receptor
Measurement: Ki = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 411.51, ALogP 1.67, HBA 8, HBD 0, PSA 74.29, QED 0.59
Compound (SMILES): CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCCN1CCc2ccccc2C1
InChIKey: XBFHDMFDVXKYEA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat brain 5HT2A receptor
Measurement: Ki = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 411.51, ALogP 1.67, HBA 8, HBD 0, PSA 74.29, QED 0.55
Compound (SMILES): CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCCN1CCc2ccccc2C1
InChIKey: XHUYYCANNPKLBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat brain 5HT2A receptor
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 425.53, ALogP 2.06, HBA 8, HBD 0, PSA 74.29, QED 0.52
Compound (SMILES): Cn1c(=O)c2c([nH]c(=O)n2CCCN2CCN(c3ccccc3)CC2)n(C)c1=O
InChIKey: NGMZQZCRQLEVTJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat brain 5HT2A receptor
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 398.47, ALogP -0.06, HBA 8, HBD 1, PSA 88.27, QED 0.65