lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@@H]1CCc2ccc(Oc3cnc4[nH]cc(C(=O)N[C@@H](C(=O)N5CC(C#N)C5)C(C)(C)C)c4n3)cc21
InChIKey: WZRKPAUVPLLULB-QPPBQGQZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) expressed in SF21 cells using Biotin-KAIETDKEYYTVKD as substrate and [33Pgamma]ATP incubated for 10 mins prior to substrate addition measured after 30 mins by Topcount analysis
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 529.6, ALogP 3, HBA 7, HBD 3, PSA 153.1, QED 0.44
Compound (SMILES): CCCCCc1ccc(/C=C/[C@H](O)[C@@H](CO)NC)cc1
InChIKey: JYEXUQKROPHSEF-SFDDJJRUSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Competitive inhibition of V5-His-tagged human SphK2 expressed in HEK293 cells assessed as S1P production using sphingosine and [gamma-32P]ATP as substrate by thin layer chromatography
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 277.41, ALogP 2.37, HBA 3, HBD 3, PSA 52.49, QED 0.61
Compound (SMILES): COc1ccc(N2CCN(Cc3ccccc3-c3ccccc3)CC2)cc1OC
InChIKey: UBXKHAJFXICHHO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHOK1 cells
Measurement: Ki = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 388.51, ALogP 4.69, HBA 4, HBD 0, PSA 24.94, QED 0.61
Compound (SMILES): Cc1ccccc1N1CCN(Cc2ccccc2-c2ccccc2)CC1
InChIKey: GCBOCWXJTQDYBL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHOK1 cells
Measurement: Ki = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 342.49, ALogP 4.98, HBA 2, HBD 0, PSA 6.48, QED 0.66
Compound (SMILES): Cc1cccc(N2CCN(Cc3ccccc3-c3ccccc3)CC2)c1
InChIKey: PPTNARLFCSSMOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHOK1 cells
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 342.49, ALogP 4.98, HBA 2, HBD 0, PSA 6.48, QED 0.66
Compound (SMILES): Cc1ccc(N2CCN(Cc3ccccc3-c3ccccc3)CC2)cc1
InChIKey: LLJUUVAHWAOVBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHOK1 cells
Measurement: Ki = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 342.49, ALogP 4.98, HBA 2, HBD 0, PSA 6.48, QED 0.66
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(Cc3ccccc3-c3ccccc3)CC2)c1
InChIKey: PDGKPXGEVAKUDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHOK1 cells
Measurement: Ki = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 396.46, ALogP 5.69, HBA 2, HBD 0, PSA 6.48, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccccc2-c2ccccc2F)CC1
InChIKey: SQRSNRRQWFPEGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHOK1 cells
Measurement: Ki = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 376.48, ALogP 4.82, HBA 3, HBD 0, PSA 15.71, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccccc2-c2ccccc2Cl)CC1
InChIKey: ZYUJWVDTWADMKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHOK1 cells
Measurement: Ki = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 392.93, ALogP 5.34, HBA 3, HBD 0, PSA 15.71, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccccc2-c2cccc(Cl)c2)CC1
InChIKey: UMPAWFUFHCAFHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHOK1 cells
Measurement: Ki = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 392.93, ALogP 5.34, HBA 3, HBD 0, PSA 15.71, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
InChIKey: GYGVBIKGQIFGLL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHOK1 cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 392.93, ALogP 5.34, HBA 3, HBD 0, PSA 15.71, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccccc2-c2ccccc2C)CC1
InChIKey: GAIFFACGCZRTSQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHOK1 cells
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 372.51, ALogP 4.99, HBA 3, HBD 0, PSA 15.71, QED 0.63
Compound (SMILES): COc1ccccc1-c1ccccc1CN1CCN(c2ccccc2OC)CC1
InChIKey: IBLPNRSWLGBKOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHOK1 cells
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 388.51, ALogP 4.69, HBA 4, HBD 0, PSA 24.94, QED 0.61
Compound (SMILES): COc1cccc(-c2ccccc2CN2CCN(c3ccccc3OC)CC2)c1
InChIKey: XOEHYKOQDUCNMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHOK1 cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 388.51, ALogP 4.69, HBA 4, HBD 0, PSA 24.94, QED 0.61
Compound (SMILES): COc1ccc(-c2ccccc2CN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: UFWZVSCOJZMSIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHOK1 cells
Measurement: Ki = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 388.51, ALogP 4.69, HBA 4, HBD 0, PSA 24.94, QED 0.61
Compound (SMILES): c1ccc(-c2ccccc2CN2CCN(c3ccccc3)CC2)cc1
InChIKey: UCRKMUUOHCZVJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHOK1 cells
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 328.46, ALogP 4.68, HBA 2, HBD 0, PSA 6.48, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccccc2-c2ccccc2)CC1
InChIKey: HFGOJHZGZKOYOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHOK1 cells
Measurement: Ki = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 358.49, ALogP 4.68, HBA 3, HBD 0, PSA 15.71, QED 0.66
Compound (SMILES): CC(C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccccc2)c(F)c1
InChIKey: LIUKBAIABYHLPL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate preincubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 523.7, ALogP 7.81, HBA 3, HBD 2, PSA 54.02, QED 0.2
Compound (SMILES): CC(C(=O)NCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccccc2)c(F)c1
InChIKey: BHBIPNYAHFZVSM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate preincubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 551.75, ALogP 8.59, HBA 3, HBD 2, PSA 54.02, QED 0.16
Compound (SMILES): CC(C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccc(OCCO[N+](=O)[O-])cc2)c(F)c1
InChIKey: KZCQJHOZUQOHSD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Mixed-type inhibition of electric eel AChE by Lineweaver Burk reciprocal plot analysis in presence of acetylcholine
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 628.75, ALogP 7.4, HBA 7, HBD 2, PSA 115.62, QED 0.08
Compound (SMILES): CC(C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccc(OCCCO[N+](=O)[O-])cc2)c(F)c1
InChIKey: QGSCRRBPBVMEHM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate preincubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 642.77, ALogP 7.79, HBA 7, HBD 2, PSA 115.62, QED 0.07
Compound (SMILES): CC(C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccc(OCCCCO[N+](=O)[O-])cc2)c(F)c1
InChIKey: AGEBSSRVIKUYTM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate preincubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 656.8, ALogP 8.18, HBA 7, HBD 2, PSA 115.62, QED 0.06
Compound (SMILES): CC(C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccc(OCCCCCCO[N+](=O)[O-])cc2)c(F)c1
InChIKey: HVGOKDSSQHDHOP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate preincubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 684.85, ALogP 8.96, HBA 7, HBD 2, PSA 115.62, QED 0.05
Compound (SMILES): CC(C(=O)NCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccc(OCCO[N+](=O)[O-])cc2)c(F)c1
InChIKey: NEQBDGIZCFQZDX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate preincubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 656.8, ALogP 8.18, HBA 7, HBD 2, PSA 115.62, QED 0.06
Compound (SMILES): CC(C(=O)NCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccc(OCCCO[N+](=O)[O-])cc2)c(F)c1
InChIKey: JBDKIZMXCKQPEO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate preincubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 670.83, ALogP 8.57, HBA 7, HBD 2, PSA 115.62, QED 0.06
Compound (SMILES): CC(C(=O)NCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccc(OCCCCO[N+](=O)[O-])cc2)c(F)c1
InChIKey: VGCARQWJPMTGRS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate preincubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 70.9 nM (pChEMBL 7.150000095367432)
Descriptors: MW 684.85, ALogP 8.96, HBA 7, HBD 2, PSA 115.62, QED 0.05
Compound (SMILES): CC(C(=O)NCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(-c2ccc(OCCCCCCO[N+](=O)[O-])cc2)c(F)c1
InChIKey: IUSZGKKLIPPMOS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine as substrate preincubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 225.6 nM (pChEMBL 6.650000095367432)
Descriptors: MW 712.91, ALogP 9.74, HBA 7, HBD 2, PSA 115.62, QED 0.05
Compound (SMILES): Cc1[nH]c2ccc(Br)cc2c1C1=CCNCC1
InChIKey: CYOVOZKUTSWUJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 291.19, ALogP 3.62, HBA 1, HBD 2, PSA 27.82, QED 0.82
Compound (SMILES): Cc1[nH]c2ccc(F)cc2c1C1=CCNCC1
InChIKey: UQLMPELWUKMDTO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 230.29, ALogP 2.99, HBA 1, HBD 2, PSA 27.82, QED 0.77
Compound (SMILES): Cc1[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc2c1C1=CCNCC1
InChIKey: TVGSRQITRNMKJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 360.36, ALogP 3.08, HBA 4, HBD 2, PSA 71.19, QED 0.65
Compound (SMILES): Cc1[nH]c2ccc(NS(=O)(=O)c3ccccc3)cc2c1C1=CCNCC1
InChIKey: JRMPOFCGXCFNRD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 367.47, ALogP 3.65, HBA 3, HBD 3, PSA 73.99, QED 0.66
Compound (SMILES): CSc1ccc2[nH]c(C)c(C3=CCNCC3)c2c1
InChIKey: PYXFRMLACHDGND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 258.39, ALogP 3.57, HBA 2, HBD 2, PSA 27.82, QED 0.81
Compound (SMILES): Cc1[nH]c2ccc([N+](=O)[O-])cc2c1C1=CCNCC1
InChIKey: BHGFZMQEWPXOSG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 257.29, ALogP 2.76, HBA 3, HBD 2, PSA 70.96, QED 0.64
Compound (SMILES): Cc1[nH]c2ccc(-c3ccsc3)cc2c1C1=CCNCC1
InChIKey: UOCWMSJTFCACEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 294.42, ALogP 4.58, HBA 2, HBD 2, PSA 27.82, QED 0.71
Compound (SMILES): Cc1[nH]c2ccc(-c3ccccc3)cc2c1C1=CCNCC1
InChIKey: CWYJMCYDDSRPBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 288.39, ALogP 4.52, HBA 1, HBD 2, PSA 27.82, QED 0.71
Compound (SMILES): O=C(O)c1cc(Oc2ccccc2)ccc1NS(=O)(=O)c1ccc(Br)cc1F
InChIKey: ONNNBBBPFLLYHY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.28, ALogP 4.88, HBA 4, HBD 2, PSA 92.7, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(Oc3ccccc3)ccc2C(=O)O)cc1
InChIKey: JLEWSFZFGVKGLO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.43, ALogP 4.29, HBA 4, HBD 2, PSA 92.7, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2C(=O)O)cc1
InChIKey: KFQWZEYUSVKRBI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.43, ALogP 4.29, HBA 4, HBD 2, PSA 92.7, QED 0.66
Compound (SMILES): C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: ONPGOSVDVDPBCY-CQSZACIVSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Kinase Assay: Assays were performed as described in Fabian et al. (2005) Nature Biotechnology, vol. 23, p. 329 and in Karaman et al. (2008) Nature Biotechnology, vol. 26, p. 127.For most assays, kinase-tagged T7 phage strains were grown in parallel in 24-well blocks in an E. coli host derived from the BL21 strain. E. coli were grown to log-phase and infected with T7 phage from a frozen stock (multiplicity of infection 0.1) and incubated with shaking at 32 C. until lysis (90 minutes). The lysates were centrifuged (6,000xg) and filtered (0.2 mm) to remove cell debris. The remaining kinases were produced in HEK-293 cells and subsequently tagged with DNA for qPCR detection. Streptavidin-coated magnetic beads were treated with biotinylated small molecule ligands for 30 minutes at room temperature to generate affinity resins for kinase assays. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand.
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 547.42, ALogP 4.28, HBA 7, HBD 2, PSA 113.68, QED 0.44
Compound (SMILES): C[C@@H](Oc1c[nH]c(=O)c(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: CEYWYXBKNMNKBH-OAHLLOKOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 519.4, ALogP 4.96, HBA 5, HBD 2, PSA 77.67, QED 0.45
Compound (SMILES): NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1cccc(NS(N)(=O)=O)c1
InChIKey: IWMDPOIAMPDYQT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 560.32, ALogP 3.82, HBA 5, HBD 4, PSA 136.54, QED 0.33
Compound (SMILES): NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1cccc(CS(N)(=O)=O)c1
InChIKey: SAWIAPXBORSMPV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 559.33, ALogP 3.99, HBA 5, HBD 3, PSA 124.51, QED 0.38
Compound (SMILES): CC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: SZMTXFIEJGDABF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Displacement of Myr-GQQPGKVLGDQRRPSL(K-TAMRA)G-amide from N-terminal-truncated human c-ABL D382N mutant (46 to 534 residues) after 30 mins by fluorescence polarization binding assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 252.73, ALogP 3.42, HBA 3, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): Nc1nc(N2CCNCC2)c2ccc(C3CCCC3)cc2n1
InChIKey: BTBKHELVQIKPDZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]histamine from human histamine H3 receptor expressed in HEK cells
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 297.41, ALogP 2.28, HBA 5, HBD 2, PSA 67.07, QED 0.89
Compound (SMILES): CNC1CN(c2nc(N)nc3cc(C4CCCC4)ccc23)C1
InChIKey: MJRWQKDJTQKTMJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]histamine from human histamine H3 receptor expressed in HEK cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 297.41, ALogP 2.28, HBA 5, HBD 2, PSA 67.07, QED 0.91
Compound (SMILES): CC(C)(C)c1ccc2c(N3CCNCC3)nc(N)nc2c1
InChIKey: DZIKZBZBMFPKFM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 285.4, ALogP 1.92, HBA 5, HBD 2, PSA 67.07, QED 0.84
Compound (SMILES): CNC1CN(c2nc(N)nc3cc(C(C)(C)C)ccc23)C1
InChIKey: RXDXCASRBPOFLE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 285.39, ALogP 1.92, HBA 5, HBD 2, PSA 67.07, QED 0.88
Compound (SMILES): Nc1nc(N2CCNCC2)c2ccc(C3CC3)cc2n1
InChIKey: QJEBESRHAPCDHQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]histamine from human histamine H3 receptor expressed in HEK cells
Measurement: Ki = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 269.35, ALogP 1.5, HBA 5, HBD 2, PSA 67.07, QED 0.86
Compound (SMILES): CNC1CN(c2nc(N)nc3cc(C4CC4)ccc23)C1
InChIKey: ZFCRJYPCIGHGNV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]histamine from human histamine H3 receptor expressed in HEK cells
Measurement: Ki = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 269.35, ALogP 1.5, HBA 5, HBD 2, PSA 67.07, QED 0.88
Compound (SMILES): CCc1ccc2c(N3CCNCC3)nc(N)nc2c1
InChIKey: OWUAPKLWWUSEPV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]histamine from human histamine H3 receptor expressed in HEK cells
Measurement: Ki = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 257.34, ALogP 1.18, HBA 5, HBD 2, PSA 67.07, QED 0.85
Compound (SMILES): CCc1ccc2c(N3CC(NC)C3)nc(N)nc2c1
InChIKey: QTVJIGDYLBRSJM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]histamine from human histamine H3 receptor expressed in HEK cells
Measurement: Ki = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 257.34, ALogP 1.18, HBA 5, HBD 2, PSA 67.07, QED 0.86
Compound (SMILES): CCc1ccc2c(N3CC[C@@H](NC)C3)nc(N)nc2c1
InChIKey: HUMDXPQUUMTPFD-LLVKDONJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]histamine from human histamine H3 receptor expressed in HEK cells
Measurement: Ki = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 271.37, ALogP 1.57, HBA 5, HBD 2, PSA 67.07, QED 0.89
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3cc(C4CC4)ccc23)C1
InChIKey: PLSSBUTVCXDGTH-GFCCVEGCSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 283.38, ALogP 1.89, HBA 5, HBD 2, PSA 67.07, QED 0.9
Compound (SMILES): CCc1cnc2c(N3CCN(C)CC3)nc(N)nc2c1
InChIKey: LRLYLQHAQNEFGV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]histamine from human histamine H3 receptor expressed in HEK cells
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 272.36, ALogP 0.92, HBA 6, HBD 1, PSA 71.17, QED 0.88
Compound (SMILES): CCc1cnc2c(N3CC(NC)C3)nc(N)nc2c1
InChIKey: PREVTMRNRJIUDH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in HEK cells assessed as inhibition of histamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 258.33, ALogP 0.58, HBA 6, HBD 2, PSA 79.96, QED 0.84
Compound (SMILES): CCc1cnc2c(N3CC[C@@H](NC)C3)nc(N)nc2c1
InChIKey: QEDDBMMRWNQKSG-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in HEK cells assessed as inhibition of histamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 272.36, ALogP 0.97, HBA 6, HBD 2, PSA 79.96, QED 0.87
Compound (SMILES): CNC1CN(c2nc(N)nc3cc(C#N)cnc23)C1
InChIKey: FKEZNZQUWVVTHQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]histamine from human histamine H3 receptor expressed in HEK cells
Measurement: Ki = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 255.28, ALogP -0.11, HBA 7, HBD 2, PSA 103.75, QED 0.77
Compound (SMILES): CNC1CN(c2nc(N)nc3cc(C4CCCC4)cnc23)C1
InChIKey: HTLDHQKBLGJBRF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in HEK cells assessed as inhibition of histamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 298.39, ALogP 1.67, HBA 6, HBD 2, PSA 79.96, QED 0.9
Compound (SMILES): CNC1CN(c2nc(N)nc3cc(C4CC4)cnc23)C1
InChIKey: KICLSPYVVBSUFF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in HEK cells assessed as inhibition of histamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 270.34, ALogP 0.89, HBA 6, HBD 2, PSA 79.96, QED 0.86
Compound (SMILES): CNC1CN(c2nc(N)nc3cc(C(C)C)cnc23)C1
InChIKey: FZFMJBHAXOKONN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]histamine from human histamine H3 receptor expressed in HEK cells
Measurement: Ki = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 272.36, ALogP 1.14, HBA 6, HBD 2, PSA 79.96, QED 0.87
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3cc(C4CC4)cnc23)C1
InChIKey: NPSDVAVEQMHDSG-LLVKDONJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]histamine from human histamine H3 receptor expressed in HEK cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 284.37, ALogP 1.28, HBA 6, HBD 2, PSA 79.96, QED 0.88
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3cc(C(C)C)cnc23)C1
InChIKey: VZBVZINFDHFRML-LLVKDONJSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 286.38, ALogP 1.53, HBA 6, HBD 2, PSA 79.96, QED 0.89
Compound (SMILES): O=C(N1CCCCC1)n1nnc(Cc2ccc(-c3ccccc3)cc2)n1
InChIKey: ZYOCQEBIBXNOTL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by spectrofluorimetric analysis
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 347.42, ALogP 3.38, HBA 5, HBD 0, PSA 63.91, QED 0.73
Compound (SMILES): CN(C(=O)n1nnc(Cc2ccc(-c3ccccc3)cc2)n1)C1CCCCC1
InChIKey: LLRSVFMJVIEWCG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular Ca2+ elevation incubated for 5 mins prior to allyl isothiocyanate-stimulation by spectrofluorimetric analysis
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 375.48, ALogP 4.16, HBA 5, HBD 0, PSA 63.91, QED 0.69
Compound (SMILES): CN(CCCCc1ccccc1)C(=O)n1nnc(Cc2ccc(-c3ccccc3)cc2)n1
InChIKey: JXXDFUDJQSZDRW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ elevation incubated for 5 mins prior to capsaicin-stimulation by spectrofluorimetric analysis
Measurement: IC50 = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 425.54, ALogP 4.85, HBA 5, HBD 0, PSA 63.91, QED 0.38
Compound (SMILES): CN(Cc1ccc2ccccc2c1)C(=O)n1nnc(Cc2ccc(-c3ccccc3)cc2)n1
InChIKey: UNKQTJPPVOTIGY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ elevation incubated for 5 mins prior to capsaicin-stimulation by spectrofluorimetric analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 433.52, ALogP 5.18, HBA 5, HBD 0, PSA 63.91, QED 0.38
Compound (SMILES): CC(=O)c1cccc(-c2ccc(Cc3nnn(C(=O)N(C)C)n3)cc2)c1
InChIKey: HZICERKKINXMNY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ elevation incubated for 5 mins prior to capsaicin-stimulation by spectrofluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.39, ALogP 2.66, HBA 6, HBD 0, PSA 80.98, QED 0.68
Compound (SMILES): COC(=O)c1cccc(-c2ccc(Cc3nnn(C(=O)N(C)C)n3)cc2)c1
InChIKey: RKZPDOBFKFYYCH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ elevation incubated for 5 mins prior to capsaicin-stimulation by spectrofluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.39, ALogP 2.25, HBA 7, HBD 0, PSA 90.21, QED 0.66
Compound (SMILES): CN(C)C(=O)n1nnc(Cc2ccc(-c3cccc(CO)c3)cc2)n1
InChIKey: NIBVVJPNCVELTO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ elevation incubated for 5 mins prior to capsaicin-stimulation by spectrofluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.38, ALogP 1.95, HBA 6, HBD 1, PSA 84.14, QED 0.79
Compound (SMILES): CN(C)C(=O)n1nnc(Cc2ccc(-c3ccc(CO)cc3)cc2)n1
InChIKey: DTPVJZFHADMDNI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by spectrofluorimetric analysis
Measurement: EC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 337.38, ALogP 1.95, HBA 6, HBD 1, PSA 84.14, QED 0.79
Compound (SMILES): CN(C)C(=O)n1nnc(Cc2ccc(-c3ccccc3O)cc2)n1
InChIKey: OXWGKTYDTVPIJT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by spectrofluorimetric analysis
Measurement: EC50 = 53300 nM (pChEMBL 4.269999980926514)
Descriptors: MW 323.36, ALogP 2.17, HBA 6, HBD 1, PSA 84.14, QED 0.8
Compound (SMILES): CN(C)C(=O)n1nnc(Cc2ccc(-c3cccc(O)c3)cc2)n1
InChIKey: ZPTHUPLXPPZCEV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ elevation incubated for 5 mins prior to capsaicin-stimulation by spectrofluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.36, ALogP 2.17, HBA 6, HBD 1, PSA 84.14, QED 0.8
Compound (SMILES): CN(C)C(=O)n1nnc(Cc2ccc(-c3ccc(O)cc3)cc2)n1
InChIKey: RSBXLZVWVQNZJR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by spectrofluorimetric analysis
Measurement: EC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 323.36, ALogP 2.17, HBA 6, HBD 1, PSA 84.14, QED 0.8
Compound (SMILES): CN(C)C(=O)n1nnc(Cc2ccc(-c3cccc(C(N)=O)c3)cc2)n1
InChIKey: TXOPGRNEWKXQBG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ elevation incubated for 5 mins prior to capsaicin-stimulation by spectrofluorimetric analysis
Measurement: IC50 = 91800 nM (pChEMBL 4.039999961853027)
Descriptors: MW 350.38, ALogP 1.56, HBA 6, HBD 1, PSA 107, QED 0.77
Compound (SMILES): Cc1ccccc1-c1ccc(Cc2nnn(C(=O)N(C)C)n2)cc1
InChIKey: SOIUJKBYHYZBPB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by spectrofluorimetric analysis
Measurement: EC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.38, ALogP 2.77, HBA 5, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): Cc1cccc(-c2ccc(Cc3nnn(C(=O)N(C)C)n3)cc2)c1
InChIKey: UEEUUMWQIRGNHM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by spectrofluorimetric analysis
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 321.38, ALogP 2.77, HBA 5, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): Cc1ccc(-c2ccc(Cc3nnn(C(=O)N(C)C)n3)cc2)cc1
InChIKey: RWRQQHHSBMYPDU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by spectrofluorimetric analysis
Measurement: EC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 321.38, ALogP 2.77, HBA 5, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): O=C(N1CCCCC1)n1nnnc1Cc1ccc(-c2ccccc2)cc1
InChIKey: DUPKAESIJQIEMA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by spectrofluorimetric analysis
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 347.42, ALogP 3.38, HBA 5, HBD 0, PSA 63.91, QED 0.68
Compound (SMILES): CN(C(=O)n1nnnc1Cc1ccc(-c2ccccc2)cc1)C1CCCCC1
InChIKey: ZJBKQHZALRMFSQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by spectrofluorimetric analysis
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 375.48, ALogP 4.16, HBA 5, HBD 0, PSA 63.91, QED 0.64
Compound (SMILES): CN(CCCCc1ccccc1)C(=O)n1nnnc1Cc1ccc(-c2ccccc2)cc1
InChIKey: SGPVVHIANGEMSB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by spectrofluorimetric analysis
Measurement: EC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.54, ALogP 4.85, HBA 5, HBD 0, PSA 63.91, QED 0.3
Compound (SMILES): CN(Cc1ccc2ccccc2c1)C(=O)n1nnnc1Cc1ccc(-c2ccccc2)cc1
InChIKey: MPIUVHOJVDFICI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by spectrofluorimetric analysis
Measurement: EC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 433.52, ALogP 5.18, HBA 5, HBD 0, PSA 63.91, QED 0.36
Compound (SMILES): CC(=O)c1cccc(-c2ccc(Cc3nnnn3C(=O)N(C)C)cc2)c1
InChIKey: XUFRBZYFNVHYIH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ elevation incubated for 5 mins prior to capsaicin-stimulation by spectrofluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.39, ALogP 2.66, HBA 6, HBD 0, PSA 80.98, QED 0.53
Compound (SMILES): COC(=O)c1cccc(-c2ccc(Cc3nnnn3C(=O)N(C)C)cc2)c1
InChIKey: NMVMWJKPAIJGFT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ elevation incubated for 5 mins prior to capsaicin-stimulation by spectrofluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.39, ALogP 2.25, HBA 7, HBD 0, PSA 90.21, QED 0.52
Compound (SMILES): CN(C)C(=O)n1nnnc1Cc1ccc(-c2cccc(CO)c2)cc1
InChIKey: MSRDBZGOOPZTGL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ elevation incubated for 5 mins prior to capsaicin-stimulation by spectrofluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.38, ALogP 1.95, HBA 6, HBD 1, PSA 84.14, QED 0.74
Compound (SMILES): CN(C)C(=O)n1nnnc1Cc1ccc(-c2ccc(CO)cc2)cc1
InChIKey: JBWIRZAUSVBBCR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by spectrofluorimetric analysis
Measurement: EC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 337.38, ALogP 1.95, HBA 6, HBD 1, PSA 84.14, QED 0.74
Compound (SMILES): CN(C)C(=O)n1nnnc1Cc1ccc(-c2ccccc2O)cc1
InChIKey: UTCOHZDYRNCEOG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by spectrofluorimetric analysis
Measurement: EC50 = 59700 nM (pChEMBL 4.21999979019165)
Descriptors: MW 323.36, ALogP 2.17, HBA 6, HBD 1, PSA 84.14, QED 0.75
Compound (SMILES): CN(C)C(=O)n1nnnc1Cc1ccc(-c2cccc(O)c2)cc1
InChIKey: ODQAKMDFSMGWEH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by spectrofluorimetric analysis
Measurement: EC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 323.36, ALogP 2.17, HBA 6, HBD 1, PSA 84.14, QED 0.75
Compound (SMILES): CN(C)C(=O)n1nnnc1Cc1ccc(-c2ccc(O)cc2)cc1
InChIKey: MAVYDRYLWFEHAH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by spectrofluorimetric analysis
Measurement: EC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 323.36, ALogP 2.17, HBA 6, HBD 1, PSA 84.14, QED 0.75
Compound (SMILES): CN(C)C(=O)n1nnnc1Cc1ccc(-c2cccc(C(N)=O)c2)cc1
InChIKey: SCPXNVQMWMXKRE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by spectrofluorimetric analysis
Measurement: EC50 = 50100 nM (pChEMBL 4.300000190734863)
Descriptors: MW 350.38, ALogP 1.56, HBA 6, HBD 1, PSA 107, QED 0.72
Compound (SMILES): Cc1ccccc1-c1ccc(Cc2nnnn2C(=O)N(C)C)cc1
InChIKey: CJXLJSBBNYQPFC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by spectrofluorimetric analysis
Measurement: EC50 = 48700 nM (pChEMBL 4.309999942779541)
Descriptors: MW 321.38, ALogP 2.77, HBA 5, HBD 0, PSA 63.91, QED 0.7
Compound (SMILES): Cc1cccc(-c2ccc(Cc3nnnn3C(=O)N(C)C)cc2)c1
InChIKey: DCTITAHEQGKURN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by spectrofluorimetric analysis
Measurement: EC50 = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 321.38, ALogP 2.77, HBA 5, HBD 0, PSA 63.91, QED 0.7
Compound (SMILES): Cc1ccc(-c2ccc(Cc3nnnn3C(=O)N(C)C)cc2)cc1
InChIKey: ZFZQWFOEVKPGGE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by spectrofluorimetric analysis
Measurement: EC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 321.38, ALogP 2.77, HBA 5, HBD 0, PSA 63.91, QED 0.7
Compound (SMILES): O=C(NCCN1CCOCC1)c1cccc(-n2ncc3cc(Nc4ccccc4)cnc32)c1
InChIKey: LYMRGNVCFWWSAT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 442.52, ALogP 3.23, HBA 7, HBD 2, PSA 84.31, QED 0.46
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccc(-n2ncc3cc(Nc4ccccc4Cl)ccc32)cc1
InChIKey: NKKDRSDFMZYYCB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 490.01, ALogP 4.87, HBA 6, HBD 2, PSA 71.42, QED 0.35
Compound (SMILES): Cc1cccc(CC(=O)Nc2cnn(-c3cccc(C(=O)NC4CCOC(C)(C)C4)c3)c2)c1
InChIKey: VJVCWOPLMGRPFP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 446.55, ALogP 4.05, HBA 5, HBD 2, PSA 85.25, QED 0.6
Compound (SMILES): COc1cc(NC(=O)c2cccc(-n3ncc4cc(Nc5ccccc5)ccc43)c2)cc(OC)c1OC
InChIKey: SLHHRPHWICLQNW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 494.55, ALogP 6.05, HBA 7, HBD 2, PSA 86.64, QED 0.27
Compound (SMILES): COc1cc(NC(=O)c2cccc(-n3ncc4cc(Nc5ccccc5Cl)ccc43)c2)cc(OC)c1OC
InChIKey: AHJILNZMMPJQIT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 529, ALogP 6.7, HBA 7, HBD 2, PSA 86.64, QED 0.23
Compound (SMILES): CCOc1ccc(NC(=O)c2cccc(-n3ncc4cc(Nc5ccccc5F)ccc43)c2)cc1OC
InChIKey: YYMDLFSNIFIZLY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 496.54, ALogP 6.57, HBA 6, HBD 2, PSA 77.41, QED 0.25
Compound (SMILES): Cc1cc(NC(=O)c2cccc(-n3ncc4cc(Nc5ccccc5Cl)ccc43)c2)ccc1N1CCOCC1
InChIKey: UWCFTDOISPQXEF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 538.05, ALogP 6.82, HBA 6, HBD 2, PSA 71.42, QED 0.25
Compound (SMILES): Cc1cc(NC(=O)c2cccc(-n3ncc4cc(Nc5ccccc5F)ccc43)c2)ccc1N1CCOCC1
InChIKey: GLGOXVCJXNJPFO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 521.6, ALogP 6.31, HBA 6, HBD 2, PSA 71.42, QED 0.27
Compound (SMILES): O=C(NCCN1CCOCC1)c1cccc(-n2ncc3cc(Nc4ccccc4Cl)ccc32)c1
InChIKey: CUFBUESSXCZHQS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 475.98, ALogP 4.48, HBA 6, HBD 2, PSA 71.42, QED 0.41
Compound (SMILES): O=C(NCCN1CCOCC1)c1cccc(-n2ncc3cc(Nc4c(Cl)cccc4Cl)ccc32)c1
InChIKey: BVLMMOAMFUAZEC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 510.43, ALogP 5.14, HBA 6, HBD 2, PSA 71.42, QED 0.36
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cccc(-n2ncc3cc(Nc4ccccc4Cl)ccc32)c1
InChIKey: LVURNSYDLIRBTC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 490.01, ALogP 4.87, HBA 6, HBD 2, PSA 71.42, QED 0.35
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(-n3ncc4cc(Nc5ccccc5F)ccc43)c2)c1
InChIKey: YAJKXICRGUNBDU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 436.49, ALogP 6.47, HBA 4, HBD 2, PSA 58.95, QED 0.33
Compound (SMILES): O=C(NCCO)c1cccc(-n2ncc3cc(Nc4ccccc4Cl)ccc32)c1
InChIKey: YKQKOWXCFYHZEG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 406.87, ALogP 4.14, HBA 5, HBD 3, PSA 79.18, QED 0.45
Compound (SMILES): O=C(NCCN1CCOCC1)c1cccc(-n2ncc3cc(Nc4ccccn4)ccc32)c1
InChIKey: ZIMQBOFMWMIDEX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)-mediated ATF2 Thr71 phosphorylation by HTRF assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 442.52, ALogP 3.23, HBA 7, HBD 2, PSA 84.31, QED 0.46