lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 1048.8 nM (pChEMBL 5.980000019073486)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 1125.9 nM (pChEMBL 5.949999809265137)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 646.5 nM (pChEMBL 6.190000057220459)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 109.9 nM (pChEMBL 6.960000038146973)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 = 303.3 nM (pChEMBL 6.519999980926514)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human ADRB2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: 5-HT1A Receptor Agonism Activity Test: The 5-HT1A receptor agonism activity test (The agonism activity of test compounds on 5-HT1A receptor expressing human recombinant 5-HT1A receptor in HEK293 cells) was performed using LANCE cAMP 384 Kit (Product of USA PerkinElmer Inc.). The 5-HT1A receptor agonism activity of test compounds was evaluated through their inhibition on cAMP production in HEK293 cells. cAMP concentration test was performed according to the method documented in the kit instructions. The concentration of the test compounds was 0.1 nM-10000 nM, 8-OH-DPAT was used as a positive control, EC50 value was calculated by the Excelfit software.
Measurement: EC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: D2 Receptor Agonism Activity Test: The D2 receptor agonism activity test (The agonism activity of test compounds on D2 receptor expressing human recombinant D2 receptor in HEK293 cells) was performed using LANCE cAMP 384 Kit (Product of USA PerkinElmer Inc.). The D2 agonism of test compounds was evaluated through their inhibition on cAMP production in HEK293 cells. cAMP concentration test was performed according to the method documented in the kit instructions. The concentration of the test compound is 0.1 nM-10000 nM, dopamine was used as a positive control, EC50 value was calculated by the Excelfit software.
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: radioligand binding assay: radioligand binding assay.
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 expressed in CHO cell membrane
Measurement: Ki = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 expressed in CHO cell membrane
Measurement: Ki = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in HEK293 cells by whole cell patch clamp method
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in CRL:CD(SD)BR-COBS rat cortex by scintillation spectrometry
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A receptor in CRL:CD(SD)BR-COBS rat hippocampus by scintillation spectrometry
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]7OH-DPAT from dopamine D3 receptor expressed in Sf9 cells by scintillation spectrometry
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in CRL:CD(SD)BR-COBS rat striatum by scintillation spectrometry
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in CRL:CD(SD)BR-COBS rat striatum by scintillation spectrometry
Measurement: Ki = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: Ki = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.39, ALogP 4.86, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): c1ccc(-c2cncc(OC[C@@H]3CCN3)c2)cc1
InChIKey: HGYQMXVUXJSHPG-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 240.31, ALogP 2.49, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): Clc1ccc(C2CC3CCCC2N3)cn1
InChIKey: GDSORCYTZJIZHU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human recombinant alpha-3-beta-4 nAChR in HEK293 cells by SPA assay
Measurement: Ki = 0.925 nM (pChEMBL 9.029999732971191)
Descriptors: MW 222.72, ALogP 2.73, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): c1ccc(-c2cncc(OC[C@@H]3CCN3)c2)cc1
InChIKey: HGYQMXVUXJSHPG-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 240.31, ALogP 2.49, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): c1ccc(-c2cncc(OC[C@@H]3CCN3)c2)cc1
InChIKey: HGYQMXVUXJSHPG-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha2beta4 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 240.31, ALogP 2.49, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): c1ccc(-c2cncc(OC[C@@H]3CCN3)c2)cc1
InChIKey: HGYQMXVUXJSHPG-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha2beta2 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 240.31, ALogP 2.49, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): Clc1ccc(OC[C@H]2CCN2)cn1
InChIKey: MKTAGSRKQIGEBH-SSDOTTSWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane
Measurement: Ki = 0.048 nM (pChEMBL 10.319999694824219)
Descriptors: MW 198.65, ALogP 1.48, HBA 3, HBD 1, PSA 34.15, QED 0.75
Compound (SMILES): Clc1ccc(OC[C@H]2CCN2)cn1
InChIKey: MKTAGSRKQIGEBH-SSDOTTSWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human recombinant alpha4beta2 nAChR expressed in human IMR32 cells assessed as calcium dynamics by FLIPR assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 198.65, ALogP 1.48, HBA 3, HBD 1, PSA 34.15, QED 0.75
Compound (SMILES): Clc1ccc(OC[C@H]2CCN2)cn1
InChIKey: MKTAGSRKQIGEBH-SSDOTTSWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human recombinant alpha3beta4 nAChR expressed in human IMR32 cells assessed as calcium dynamics by FLIPR assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 198.65, ALogP 1.48, HBA 3, HBD 1, PSA 34.15, QED 0.75
Compound (SMILES): CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: IISBACLAFKSPIT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.29, ALogP 3.42, HBA 2, HBD 2, PSA 40.46, QED 0.83
Compound (SMILES): CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1
InChIKey: ANTSCNMPPGJYLG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 299.76, ALogP 2.95, HBA 3, HBD 1, PSA 50.46, QED 0.65
Compound (SMILES): Cc1ccc(C(Cn2ccnc2)O/C(S)=N\c2ccc(Cl)cc2)c(C)c1
InChIKey: ARKJDAOGCDNVCE-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 31400 nM (pChEMBL 4.5)
Descriptors: MW 385.92, ALogP 5.53, HBA 4, HBD 1, PSA 39.41, QED 0.36
Compound (SMILES): Cc1ccc(NC(=S)OC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: SHVBGIJQWVPGND-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 406.34, ALogP 5.65, HBA 4, HBD 1, PSA 39.08, QED 0.56
Compound (SMILES): S=C(Nc1ccc(Cl)cc1Cl)NC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: BHEMVRCSAWIFRK-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 460.22, ALogP 6.22, HBA 3, HBD 2, PSA 41.88, QED 0.44
Compound (SMILES): N#CN/C(=N/c1cccc(Cl)c1)NC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: JWCDMFSLLGMXNN-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 9170 nM (pChEMBL 5.039999961853027)
Descriptors: MW 433.73, ALogP 4.93, HBA 4, HBD 2, PSA 78.03, QED 0.26
Compound (SMILES): N#CN/C(=N\C(Cn1ccnc1)c1ccc(Cl)cc1Cl)Nc1cccc(Cl)c1Cl
InChIKey: RKMFUBJLERRRMH-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 468.18, ALogP 5.78, HBA 4, HBD 2, PSA 78.03, QED 0.22
Compound (SMILES): S=C(Nc1ccc(Cl)cc1Cl)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: QPVZQYVVFFACKF-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 461.2, ALogP 6.65, HBA 4, HBD 1, PSA 39.08, QED 0.43
Compound (SMILES): N#CN/C(=N\C(Cn1ccnc1)c1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1
InChIKey: LVVNRRUXDJPRFW-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 433.73, ALogP 5.12, HBA 4, HBD 2, PSA 78.03, QED 0.25
Compound (SMILES): Cc1ccc(/N=C(/S)OC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(C)c1
InChIKey: BWVXSLXGPYLFJA-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 420.37, ALogP 6.18, HBA 4, HBD 1, PSA 39.41, QED 0.3
Compound (SMILES): S=C(Nc1ccccc1)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: ABADXGKFKYWYAX-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 392.31, ALogP 5.34, HBA 4, HBD 1, PSA 39.08, QED 0.59
Compound (SMILES): N#Cc1ccc(C(=O)C(Nc2ccc(Cl)cc2)NC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: DJTIBRWKPJKQCE-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 524.84, ALogP 6.37, HBA 6, HBD 2, PSA 82.74, QED 0.2
Compound (SMILES): N#Cc1cccc(C(=O)C(Nc2ccc(Cl)cc2)NC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c1
InChIKey: BLCSSYPEKDJKEN-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 524.84, ALogP 6.37, HBA 6, HBD 2, PSA 82.74, QED 0.2
Compound (SMILES): N#CN/C(=N\C(Cn1ccnc1)c1cc(C(F)(F)F)ccc1C(F)(F)F)Nc1ccc(Cl)cc1Cl
InChIKey: QTGGFCDESWTBBI-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 535.28, ALogP 6.51, HBA 4, HBD 2, PSA 78.03, QED 0.13
Compound (SMILES): CCC(=O)C(Nc1ccc(Cl)cc1)NC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: XAQPOFUAMZOHGZ-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 451.79, ALogP 5.59, HBA 5, HBD 2, PSA 58.95, QED 0.42
Compound (SMILES): N#CN/C(=N/c1ccc(Cl)cc1Cl)NC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: CMYKFXHXERJCER-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 468.18, ALogP 5.59, HBA 4, HBD 2, PSA 78.03, QED 0.22
Compound (SMILES): O=C(c1ccc(Cl)cc1)C(Nc1ccc(Cl)cc1)NC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: XKPZFHQUOCYFRH-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 534.27, ALogP 7.15, HBA 5, HBD 2, PSA 58.95, QED 0.18
Compound (SMILES): N#CN/C(=N\C(Cn1ccnc1)c1ccc(Cl)cc1Cl)Nc1ccccc1Cl
InChIKey: ACAOPZLYWSCNHC-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 433.73, ALogP 5.12, HBA 4, HBD 2, PSA 78.03, QED 0.25
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: IOUBYYSILSOUNU-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 426.76, ALogP 6, HBA 4, HBD 1, PSA 39.08, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: QEAYWQUFAJAIBT-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 6770 nM (pChEMBL 5.170000076293945)
Descriptors: MW 445.13, ALogP 6.49, HBA 4, HBD 1, PSA 56.15, QED 0.49
Compound (SMILES): Cc1[nH]cnc1CN1c2ccccc2CN(Cc2ccc(C(C)(C)C)cc2)CC1CCc1ccccc1
InChIKey: WVMMDJDPEOYFFD-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 2352 nM (pChEMBL 5.630000114440918)
Descriptors: MW 492.71, ALogP 7.04, HBA 3, HBD 1, PSA 35.16, QED 0.3
Compound (SMILES): Cc1[nH]cnc1CN1c2ccccc2CN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1CCc1ccccc1
InChIKey: ATCZOHKTHRESBW-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 555.53, ALogP 6.24, HBA 4, HBD 1, PSA 69.3, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)cc1
InChIKey: AZPRVIIDMNLACN-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 502.64, ALogP 4.63, HBA 5, HBD 1, PSA 78.53, QED 0.38
Compound (SMILES): Cc1[nH]cnc1CN1c2ccccc2CN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1CCc1ccccc1
InChIKey: WWSSVYKRGKBYSL-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 542.75, ALogP 6.23, HBA 4, HBD 1, PSA 69.3, QED 0.3
Compound (SMILES): O=S(=O)(c1ccccc1)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: GMWYRWYOPACUFK-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 472.61, ALogP 4.62, HBA 4, HBD 1, PSA 69.3, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)cc1
InChIKey: LIUNHKQLKIOFTF-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 2981 nM (pChEMBL 5.53000020980835)
Descriptors: MW 529.67, ALogP 4.58, HBA 5, HBD 2, PSA 98.4, QED 0.35
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)c1
InChIKey: DGSSBEGOQKDOPI-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 517.61, ALogP 4.53, HBA 6, HBD 1, PSA 112.44, QED 0.27
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3ncc[nH]3)C(CCc3ccccc3)C2)cc1
InChIKey: RHVJCBFPRBRDSX-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.72, ALogP 5.92, HBA 4, HBD 1, PSA 69.3, QED 0.32
Compound (SMILES): Cc1[nH]cnc1CN1c2ccccc2CN(S(=O)(=O)c2ccc(F)cc2)CC1CCc1ccccc1
InChIKey: OOQMUYRDXKMWLS-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 504.63, ALogP 5.07, HBA 4, HBD 1, PSA 69.3, QED 0.38
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)c(Cl)c1
InChIKey: DZWRYJPRGCJOAS-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 939 nM (pChEMBL 6.03000020980835)
Descriptors: MW 532.07, ALogP 5.15, HBA 5, HBD 1, PSA 93.09, QED 0.36
Compound (SMILES): Cc1nc(CN2c3ccccc3CN(S(=O)(=O)c3ccc(F)cc3)CC2CCc2ccccc2)c[nH]1
InChIKey: QIBQNJKMUJGWIQ-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 9623 nM (pChEMBL 5.019999980926514)
Descriptors: MW 504.63, ALogP 5.07, HBA 4, HBD 1, PSA 69.3, QED 0.38
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: YKHPFCVXIGYTRM-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 490.6, ALogP 4.76, HBA 4, HBD 1, PSA 69.3, QED 0.41
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)cc1
InChIKey: XSKKRKKUTSKCGE-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 497.62, ALogP 4.49, HBA 5, HBD 1, PSA 93.09, QED 0.41
Compound (SMILES): O=S(=O)(c1cc(Cl)ccc1Cl)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: YAXSUZMCTBTSBP-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 541.5, ALogP 5.93, HBA 4, HBD 1, PSA 69.3, QED 0.32
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: JRGUHOSLFBIWAQ-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 522.67, ALogP 5.78, HBA 4, HBD 1, PSA 69.3, QED 0.29
Compound (SMILES): CC(C)(C)c1ccc(CN2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)cc1
InChIKey: CCTBRCWXVIUBNA-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 2138 nM (pChEMBL 5.670000076293945)
Descriptors: MW 478.68, ALogP 6.73, HBA 3, HBD 1, PSA 35.16, QED 0.32
Compound (SMILES): O=S(=O)(c1ccc(O)cc1)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: OFZIKAGJMKZCGO-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 488.61, ALogP 4.33, HBA 5, HBD 2, PSA 89.53, QED 0.4
Compound (SMILES): O=S(=O)(c1cccc2cccnc12)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: ZIZPPVVMLFRSCK-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 2935 nM (pChEMBL 5.53000020980835)
Descriptors: MW 523.66, ALogP 5.17, HBA 5, HBD 1, PSA 82.19, QED 0.32
Compound (SMILES): O=S(=O)(c1cccc2nonc12)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: VGARCTAIYARSNF-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 1777 nM (pChEMBL 5.75)
Descriptors: MW 514.61, ALogP 4.16, HBA 7, HBD 1, PSA 108.22, QED 0.35
Compound (SMILES): O=S(=O)(c1cccs1)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: DUQYLOPGLOOVAP-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 478.64, ALogP 4.68, HBA 5, HBD 1, PSA 69.3, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)cc1
InChIKey: YQGNXQWPWJAAKQ-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 528.72, ALogP 5.92, HBA 4, HBD 1, PSA 69.3, QED 0.32
Compound (SMILES): O=S(=O)(N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1)C(F)(F)F
InChIKey: RTOXSJOYXMFDNR-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 464.51, ALogP 4.08, HBA 4, HBD 1, PSA 69.3, QED 0.6
Compound (SMILES): O=S(=O)(Cc1ccccc1)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: KVWMHJWVMWYMFJ-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 2405 nM (pChEMBL 5.619999885559082)
Descriptors: MW 486.64, ALogP 4.76, HBA 4, HBD 1, PSA 69.3, QED 0.39
Compound (SMILES): Cc1ccc(C(Cn2ccnc2)O/C(S)=N\c2ccc(Cl)cc2)c(C)c1
InChIKey: ARKJDAOGCDNVCE-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.92, ALogP 5.53, HBA 4, HBD 1, PSA 39.41, QED 0.36
Compound (SMILES): Cc1ccc(NC(=S)OC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: SHVBGIJQWVPGND-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.34, ALogP 5.65, HBA 4, HBD 1, PSA 39.08, QED 0.56
Compound (SMILES): S=C(Nc1ccc(Cl)cc1Cl)NC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: BHEMVRCSAWIFRK-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.22, ALogP 6.22, HBA 3, HBD 2, PSA 41.88, QED 0.44
Compound (SMILES): N#CN/C(=N/c1cccc(Cl)c1)NC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: JWCDMFSLLGMXNN-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.73, ALogP 4.93, HBA 4, HBD 2, PSA 78.03, QED 0.26
Compound (SMILES): N#CN/C(=N\C(Cn1ccnc1)c1ccc(Cl)cc1Cl)Nc1cccc(Cl)c1Cl
InChIKey: RKMFUBJLERRRMH-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.18, ALogP 5.78, HBA 4, HBD 2, PSA 78.03, QED 0.22
Compound (SMILES): S=C(Nc1ccc(Cl)cc1Cl)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: QPVZQYVVFFACKF-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.2, ALogP 6.65, HBA 4, HBD 1, PSA 39.08, QED 0.43
Compound (SMILES): N#CN/C(=N\C(Cn1ccnc1)c1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1
InChIKey: LVVNRRUXDJPRFW-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.73, ALogP 5.12, HBA 4, HBD 2, PSA 78.03, QED 0.25
Compound (SMILES): Cc1ccc(/N=C(/S)OC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(C)c1
InChIKey: BWVXSLXGPYLFJA-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.37, ALogP 6.18, HBA 4, HBD 1, PSA 39.41, QED 0.3
Compound (SMILES): S=C(Nc1ccccc1)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: ABADXGKFKYWYAX-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.31, ALogP 5.34, HBA 4, HBD 1, PSA 39.08, QED 0.59
Compound (SMILES): N#Cc1ccc(C(=O)C(Nc2ccc(Cl)cc2)NC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: DJTIBRWKPJKQCE-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 524.84, ALogP 6.37, HBA 6, HBD 2, PSA 82.74, QED 0.2
Compound (SMILES): N#Cc1cccc(C(=O)C(Nc2ccc(Cl)cc2)NC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c1
InChIKey: BLCSSYPEKDJKEN-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 524.84, ALogP 6.37, HBA 6, HBD 2, PSA 82.74, QED 0.2
Compound (SMILES): N#CN/C(=N\C(Cn1ccnc1)c1cc(C(F)(F)F)ccc1C(F)(F)F)Nc1ccc(Cl)cc1Cl
InChIKey: QTGGFCDESWTBBI-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 535.28, ALogP 6.51, HBA 4, HBD 2, PSA 78.03, QED 0.13
Compound (SMILES): CCC(=O)C(Nc1ccc(Cl)cc1)NC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: XAQPOFUAMZOHGZ-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.79, ALogP 5.59, HBA 5, HBD 2, PSA 58.95, QED 0.42
Compound (SMILES): N#CN/C(=N/c1ccc(Cl)cc1Cl)NC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: CMYKFXHXERJCER-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.18, ALogP 5.59, HBA 4, HBD 2, PSA 78.03, QED 0.22
Compound (SMILES): O=C(c1ccc(Cl)cc1)C(Nc1ccc(Cl)cc1)NC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: XKPZFHQUOCYFRH-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 534.27, ALogP 7.15, HBA 5, HBD 2, PSA 58.95, QED 0.18
Compound (SMILES): N#CN/C(=N\C(Cn1ccnc1)c1ccc(Cl)cc1Cl)Nc1ccccc1Cl
InChIKey: ACAOPZLYWSCNHC-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.73, ALogP 5.12, HBA 4, HBD 2, PSA 78.03, QED 0.25
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: IOUBYYSILSOUNU-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.76, ALogP 6, HBA 4, HBD 1, PSA 39.08, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: QEAYWQUFAJAIBT-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.13, ALogP 6.49, HBA 4, HBD 1, PSA 56.15, QED 0.49
Compound (SMILES): Cc1[nH]cnc1CN1c2ccccc2CN(Cc2ccc(C(C)(C)C)cc2)CC1CCc1ccccc1
InChIKey: WVMMDJDPEOYFFD-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.71, ALogP 7.04, HBA 3, HBD 1, PSA 35.16, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)cc1
InChIKey: AZPRVIIDMNLACN-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 502.64, ALogP 4.63, HBA 5, HBD 1, PSA 78.53, QED 0.38
Compound (SMILES): O=S(=O)(c1ccccc1)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: GMWYRWYOPACUFK-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.61, ALogP 4.62, HBA 4, HBD 1, PSA 69.3, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)cc1
InChIKey: LIUNHKQLKIOFTF-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 529.67, ALogP 4.58, HBA 5, HBD 2, PSA 98.4, QED 0.35
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)c1
InChIKey: DGSSBEGOQKDOPI-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 517.61, ALogP 4.53, HBA 6, HBD 1, PSA 112.44, QED 0.27
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3ncc[nH]3)C(CCc3ccccc3)C2)cc1
InChIKey: RHVJCBFPRBRDSX-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 528.72, ALogP 5.92, HBA 4, HBD 1, PSA 69.3, QED 0.32
Compound (SMILES): Cc1[nH]cnc1CN1c2ccccc2CN(S(=O)(=O)c2ccc(F)cc2)CC1CCc1ccccc1
InChIKey: OOQMUYRDXKMWLS-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 504.63, ALogP 5.07, HBA 4, HBD 1, PSA 69.3, QED 0.38
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)c(Cl)c1
InChIKey: DZWRYJPRGCJOAS-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 532.07, ALogP 5.15, HBA 5, HBD 1, PSA 93.09, QED 0.36
Compound (SMILES): Cc1nc(CN2c3ccccc3CN(S(=O)(=O)c3ccc(F)cc3)CC2CCc2ccccc2)c[nH]1
InChIKey: QIBQNJKMUJGWIQ-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 504.63, ALogP 5.07, HBA 4, HBD 1, PSA 69.3, QED 0.38
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: YKHPFCVXIGYTRM-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 490.6, ALogP 4.76, HBA 4, HBD 1, PSA 69.3, QED 0.41
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)cc1
InChIKey: XSKKRKKUTSKCGE-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 497.62, ALogP 4.49, HBA 5, HBD 1, PSA 93.09, QED 0.41
Compound (SMILES): O=S(=O)(c1cc(Cl)ccc1Cl)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: YAXSUZMCTBTSBP-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 541.5, ALogP 5.93, HBA 4, HBD 1, PSA 69.3, QED 0.32