lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): Cc1cccc(C#Cc2ccccc2)n1
InChIKey: NEWKHUASLBMWRE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 193.25, ALogP 2.79, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WJBLNOPPDWQMCH-MBPVOVBZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity against human KOR expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation pretreated for 15 mins followed by forskolin addition measured after 30 mins by HitHunter cAMP assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 339.44, ALogP 2.51, HBA 4, HBD 2, PSA 52.93, QED 0.81
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): Cc1cccc(C#Cc2ccccc2)n1
InChIKey: NEWKHUASLBMWRE-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 193.25, ALogP 2.79, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WJBLNOPPDWQMCH-MBPVOVBZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity against human KOR expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation pretreated for 15 mins followed by forskolin addition measured after 30 mins by HitHunter cAMP assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 339.44, ALogP 2.51, HBA 4, HBD 2, PSA 52.93, QED 0.81
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): Cc1cccc(C#Cc2ccccc2)n1
InChIKey: NEWKHUASLBMWRE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-MPEP from rat mGluR5
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 193.25, ALogP 2.79, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WJBLNOPPDWQMCH-MBPVOVBZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity against human DOR expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation pretreated for 15 mins followed by forskolin addition measured after 30 mins by HitHunter cAMP assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 339.44, ALogP 2.51, HBA 4, HBD 2, PSA 52.93, QED 0.81
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): Cc1cccc(C#Cc2ccccc2)n1
InChIKey: NEWKHUASLBMWRE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in human HEK-293 cells assessed as inhibition of glutamate-induced intracellular calcium mobilization
Measurement: IC50 = 2.93 nM (pChEMBL 8.529999732971191)
Descriptors: MW 193.25, ALogP 2.79, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WJBLNOPPDWQMCH-MBPVOVBZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu-opioid receptor by the displacement of [3H]Nal in rat brain homogenates
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 339.44, ALogP 2.51, HBA 4, HBD 2, PSA 52.93, QED 0.81
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): Cc1cccc(C#Cc2ccccc2)n1
InChIKey: NEWKHUASLBMWRE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in Sprague-Dawley rat brain membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 193.25, ALogP 2.79, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WJBLNOPPDWQMCH-MBPVOVBZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa opioid receptor by displacement of [3H]EKC in guinea pig cortical tissue
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 339.44, ALogP 2.51, HBA 4, HBD 2, PSA 52.93, QED 0.81
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): Cc1cccc(C#Cc2ccccc2)n1
InChIKey: NEWKHUASLBMWRE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inverse agonist activity at rat mGluR5 expressed in HEK293A cells coexpressing Gqalpha assessed as inhibition of quisqualic-induced D-myo-inositol 1 production by ELISA
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 193.25, ALogP 2.79, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WJBLNOPPDWQMCH-MBPVOVBZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity towards delta-opioid receptor by displacement of [3H]DADL in rat brain homogenates
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 339.44, ALogP 2.51, HBA 4, HBD 2, PSA 52.93, QED 0.81
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): Cc1cccc(C#Cc2ccccc2)n1
InChIKey: NEWKHUASLBMWRE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]M-MPEP from mGluR5 in Sprague-Dawley rat cerebrocortical membranes after 60 mins
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 193.25, ALogP 2.79, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WJBLNOPPDWQMCH-MBPVOVBZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO form human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 339.44, ALogP 2.51, HBA 4, HBD 2, PSA 52.93, QED 0.81
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human EDNRB in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): Cc1cccc(C#Cc2ccccc2)n1
InChIKey: NEWKHUASLBMWRE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Competitive inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 20 mins by LC-MS/MS analysis
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 193.25, ALogP 2.79, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WJBLNOPPDWQMCH-MBPVOVBZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole form human delta opioid receptor expressed in CHO cells
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 339.44, ALogP 2.51, HBA 4, HBD 2, PSA 52.93, QED 0.81
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell free assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): Cc1cccc(C#Cc2ccccc2)n1
InChIKey: NEWKHUASLBMWRE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 using 7-benzyloxy-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 193.25, ALogP 2.79, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WJBLNOPPDWQMCH-MBPVOVBZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 form human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 339.44, ALogP 2.51, HBA 4, HBD 2, PSA 52.93, QED 0.81
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): Cc1cccc(C#Cc2ccccc2)n1
InChIKey: NEWKHUASLBMWRE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 using 3-[2-(N,N-diethylamino)ethyl]-7-methoxy-4-methylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 193.25, ALogP 2.79, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-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 (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 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 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A 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 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-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 (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-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 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-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 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-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 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-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 198.22, ALogP 0.43, HBA 4, HBD 2, PSA 58.92, QED 0.72
Compound (SMILES): CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C
InChIKey: FJAQNRBDVKIIKK-LFLQOBSNSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 decatenation activity
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 697.14, ALogP 5.37, HBA 11, HBD 5, PSA 189.78, QED 0.09
Compound (SMILES): CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C
InChIKey: FJAQNRBDVKIIKK-LFLQOBSNSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 697.14, ALogP 5.37, HBA 11, HBD 5, PSA 189.78, QED 0.09
Compound (SMILES): Brc1cccc(Nc2ncnc3cc4[nH]cnc4cc23)c1
InChIKey: BZHDPIVTQKXAQQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of PDGF-mediated mitogenesis in Swiss 3T3 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 340.18, ALogP 4.01, HBA 4, HBD 2, PSA 66.49, QED 0.58
Compound (SMILES): CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C
InChIKey: FJAQNRBDVKIIKK-LFLQOBSNSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 697.14, ALogP 5.37, HBA 11, HBD 5, PSA 189.78, QED 0.09
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(F)cc(F)c4)cc3)c2cc1OC
InChIKey: WUEVFQBRVSPKLA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of platelet-derived growth factor receptor alpha
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 451.43, ALogP 5.97, HBA 5, HBD 2, PSA 81.71, QED 0.38
Compound (SMILES): COc1ccc(-c2cscc2C)cn1
InChIKey: YISGXSKMDDTTPE-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 205.28, ALogP 3.13, HBA 3, HBD 0, PSA 22.12, QED 0.75
Compound (SMILES): O=Cc1ccc(-c2cccnc2)o1
InChIKey: UAFODGXPXFMOJK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as reduction in enzyme-mediated testosterone 6-hydroxylation in presence of NADPH-generating system, G6P and G6P dehydrogenase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 173.17, ALogP 2.15, HBA 3, HBD 0, PSA 43.1, QED 0.65
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4c(Cl)cccc4Cl)cc3)c2cc1OC
InChIKey: JGPQJFPUDOZNKQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of platelet-derived growth factor receptor alpha
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 484.34, ALogP 7, HBA 5, HBD 2, PSA 81.71, QED 0.31
Compound (SMILES): CC(O)c1cccc(-c2ccc3oc(CCN4CCC[C@H]4C)cc3c2)c1
InChIKey: DMJYWUDBYVJYJG-TZHYSIJRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 0.4365 nM (pChEMBL 9.359999656677246)
Descriptors: MW 349.47, ALogP 5.18, HBA 3, HBD 1, PSA 36.61, QED 0.69
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(-c3cccc(CO)c3)ccc2o1
InChIKey: UDITUAWGQZPNSI-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 0.4898 nM (pChEMBL 9.3100004196167)
Descriptors: MW 335.45, ALogP 4.62, HBA 3, HBD 1, PSA 36.61, QED 0.74
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc(N(C)C)cc3)ccc2o1
InChIKey: ZQCABOOXQFMEIL-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 0.5248 nM (pChEMBL 9.279999732971191)
Descriptors: MW 376.5, ALogP 4.76, HBA 4, HBD 0, PSA 36.69, QED 0.58
Compound (SMILES): Cc1cc(C(=O)c2ccc3oc(CCN4CCC[C@H]4C)cc3c2)ccc1F
InChIKey: LSJFPFPCUYVELQ-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 0.2042 nM (pChEMBL 9.6899995803833)
Descriptors: MW 365.45, ALogP 5.14, HBA 3, HBD 0, PSA 33.45, QED 0.59
Compound (SMILES): c1ccc(-c2cccnc2)nc1
InChIKey: VEKIYFGCEAJDDT-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 46100 nM (pChEMBL 4.340000152587891)
Descriptors: MW 156.19, ALogP 2.14, HBA 2, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)CCCCC4CCSS4)CC3)nc(N)c2cc1OC
InChIKey: TZIDXYRBHBHFBV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Blocking activity was assessed by antagonism of (-)-phenylephrine induced contraction of rat spleen (alpha1B adrenoceptor)
Measurement: Kd = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 477.66, ALogP 3.59, HBA 9, HBD 1, PSA 93.81, QED 0.45
Compound (SMILES): O=C1c2ccccc2CC1CN1CCC(Cc2ccccc2)CC1
InChIKey: QTBRJSBDQGWTQD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 2 using 3 nM [3H]ditolylguanidine
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 319.45, ALogP 4, HBA 2, HBD 0, PSA 20.31, QED 0.85
Compound (SMILES): O=C1c2ccccc2CCCC1CN1CCC(Cc2ccccc2)CC1
InChIKey: ZGDALBOHMZZJLL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 2 using 3 nM [3H]ditolylguanidine
Measurement: Ki = 89.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 347.5, ALogP 4.78, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4cccc(F)c4F)cc3)c2cc1OC
InChIKey: FZUIMQXCCXUHPW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of platelet-derived growth factor receptor alpha
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 451.43, ALogP 5.97, HBA 5, HBD 2, PSA 81.71, QED 0.38
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)cc3Cl)c2cc1OC
InChIKey: ZJIOFIWKIMJTMZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of platelet-derived growth factor receptor alpha in cell-intact assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 485.87, ALogP 6.62, HBA 5, HBD 2, PSA 81.71, QED 0.32
Compound (SMILES): COCC(=O)Nc1scnc1C(=O)Nc1nccs1
InChIKey: HCMOMBIUYTYRSR-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration required against Saccharomyces cerevisiae MetAP1 (330 nM) 
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 298.35, ALogP 1.44, HBA 7, HBD 2, PSA 93.21, QED 0.87
Compound (SMILES): c1ccc(CN2CCN(CC3COc4ccccc4O3)CC2)cc1
InChIKey: WEWQIJGSOWZYLM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 2 using 3 nM [3H]ditolylguanidine
Measurement: Ki = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 324.42, ALogP 2.64, HBA 4, HBD 0, PSA 24.94, QED 0.86
Compound (SMILES): O=C(COCc1ccccc1)Nc1scnc1C(=O)Nc1nccs1
InChIKey: VOHDFHFXKUQHGL-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration required against Saccharomyces cerevisiae MetAP1 (330 nM) 
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 374.45, ALogP 3.01, HBA 7, HBD 2, PSA 93.21, QED 0.66
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4cccc(Cl)c4Cl)cc3)c2cc1OC
InChIKey: KQCBMFNKIZAQSF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of platelet-derived growth factor receptor alpha
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 484.34, ALogP 7, HBA 5, HBD 2, PSA 81.71, QED 0.31
Compound (SMILES): Cc1ccnc(-c2cccnc2)c1
InChIKey: PSHHSLSNFBPXAN-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 170.22, ALogP 2.45, HBA 2, HBD 0, PSA 25.78, QED 0.66
Compound (SMILES): Cc1ccc(-c2cccnc2)nc1
InChIKey: GKRQVVOAAXTIGR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as reduction in enzyme-mediated testosterone 6-hydroxylation in presence of NADPH-generating system, G6P and G6P dehydrogenase
Measurement: IC50 = 84230 nM (pChEMBL 4.079999923706055)
Descriptors: MW 170.22, ALogP 2.45, HBA 2, HBD 0, PSA 25.78, QED 0.66
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(Cl)c4)cc3)c2cc1OC
InChIKey: FPZFOTHNFGTZRK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of platelet-derived growth factor receptor alpha
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 484.34, ALogP 7, HBA 5, HBD 2, PSA 81.71, QED 0.31
Compound (SMILES): COc1cccc2c1CCC(CN1CCC(Cc3ccccc3)CC1)C2
InChIKey: AEUPQCCDJKDASR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 2 using 3 nM [3H]ditolylguanidine
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 349.52, ALogP 4.75, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): O=C(O)CC(=O)Nc1scnc1C(=O)Nc1nccs1
InChIKey: OYPJZAIDSYWSEE-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration required against Saccharomyces cerevisiae MetAP1 (330 nM) 
Measurement: IC50 = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 312.33, ALogP 1.27, HBA 7, HBD 3, PSA 121.28, QED 0.71
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)cc3)c2cc1OC
InChIKey: WEDWUMJCHQDOEH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of platelet-derived growth factor receptor alpha
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 451.43, ALogP 5.97, HBA 5, HBD 2, PSA 81.71, QED 0.38
Compound (SMILES): c1ccc(CC2CCN(CC3CCc4ccccc4O3)CC2)cc1
InChIKey: XIEPNNMDKPLLAY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 2 using 3 nM [3H]ditolylguanidine
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 321.46, ALogP 4.33, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): c1ccc(CC2CCN(CC3COc4ccccc4O3)CC2)cc1
InChIKey: RSDAEFPWFADGBB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 2 using 3 nM [3H]ditolylguanidine
Measurement: Ki = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 323.44, ALogP 3.78, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)CC4CCSS4)CC3)nc(N)c2cc1OC
InChIKey: WLZJELZXDHZVLY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Blocking activity was assessed by antagonism of (-)-phenylephrine induced contraction of rat spleen (alpha1B adrenoceptor)
Measurement: Kd = 1.023 nM (pChEMBL 8.989999771118164)
Descriptors: MW 435.58, ALogP 2.42, HBA 9, HBD 1, PSA 93.81, QED 0.71
Compound (SMILES): COc1ccc2c(c1)CCC(CN1CCC(Cc3ccccc3)CC1)C2
InChIKey: JLOHHEBPRUDIKQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 2 using 3 nM [3H]ditolylguanidine
Measurement: Ki = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 349.52, ALogP 4.75, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc(F)cc3)ccc2o1
InChIKey: VGSYEFOBFMUWGO-OAHLLOKOSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to human recombinant H2 receptor
Measurement: Ki = 1708 nM (pChEMBL 5.769999980926514)
Descriptors: MW 351.42, ALogP 4.83, HBA 3, HBD 0, PSA 33.45, QED 0.62
Compound (SMILES): c1ccc(CC2CCN(CC3Cc4ccccc4C3)CC2)cc1
InChIKey: YMEBJHPCSQTYQZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 2 using 3 nM [3H]ditolylguanidine
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 305.47, ALogP 4.36, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): c1ccc(CC2CCN(CC3CCc4ccccc4C3)CC2)cc1
InChIKey: FVMIAKGRUAFNMJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 2 using 3 nM [3H]ditolylguanidine
Measurement: Ki = 2.52 nM (pChEMBL 8.600000381469727)
Descriptors: MW 319.49, ALogP 4.75, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): O=C1CC(CN2CCN(Cc3ccccc3)CC2)Oc2ccccc21
InChIKey: KPYUOWNNFWAQHD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 2 using 3 nM [3H]ditolylguanidine
Measurement: Ki = 4.75 nM (pChEMBL 8.319999694824219)
Descriptors: MW 336.43, ALogP 2.84, HBA 4, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): O=c1cc(CN2CCN(Cc3ccccc3)CC2)oc2ccccc12
InChIKey: STRZBWNLFZFMED-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 2 using 3 nM [3H]ditolylguanidine
Measurement: Ki = 5.35 nM (pChEMBL 8.270000457763672)
Descriptors: MW 334.42, ALogP 3.11, HBA 4, HBD 0, PSA 36.69, QED 0.73
Compound (SMILES): Cc1cccc(-c2cccnc2)n1
InChIKey: JGRRGVGXYDGQLG-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 170.22, ALogP 2.45, HBA 2, HBD 0, PSA 25.78, QED 0.66
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc(Cl)cc3)ccc2o1
InChIKey: NCMDQOIHFGGPGZ-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 367.88, ALogP 5.34, HBA 3, HBD 0, PSA 33.45, QED 0.57
Compound (SMILES): CCOC(=O)CC(=O)Nc1scnc1C(=O)Nc1nccs1
InChIKey: OOUWLDLZLGDRQA-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration required against Saccharomyces cerevisiae MetAP1 (330 nM) 
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 340.39, ALogP 1.74, HBA 8, HBD 2, PSA 110.28, QED 0.61
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: RTRADBQSZJIRMT-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 453.54, ALogP 2.6, HBA 6, HBD 1, PSA 92.09, QED 0.44
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(Cl)cc4Cl)cc3)c2cc1OC
InChIKey: BIVCQZJNUCQVNS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of platelet-derived growth factor receptor alpha
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 484.34, ALogP 7, HBA 5, HBD 2, PSA 81.71, QED 0.31
Compound (SMILES): c1cnc(-c2cccnc2)nc1
InChIKey: DYEAIDZAOQKZJM-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 157.18, ALogP 1.54, HBA 3, HBD 0, PSA 38.67, QED 0.63
Compound (SMILES): c1cncc(-c2cncnc2)c1
InChIKey: KQMVCAXWHXEDPU-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 157.18, ALogP 1.54, HBA 3, HBD 0, PSA 38.67, QED 0.63
Compound (SMILES): c1cncc(-c2cccnc2)c1
InChIKey: OFDVABAUFQJWEZ-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 156.19, ALogP 2.14, HBA 2, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(Cl)cc(Cl)c4)cc3)c2cc1OC
InChIKey: DIKMXNTWZASZBL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of platelet-derived growth factor receptor alpha
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 484.34, ALogP 7, HBA 5, HBD 2, PSA 81.71, QED 0.31
Compound (SMILES): CCC(=O)c1cccc(-c2ccc3oc(CCN4CCC[C@H]4C)cc3c2)c1
InChIKey: CELAAZUTSNRGKM-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 0.2291 nM (pChEMBL 9.640000343322754)
Descriptors: MW 361.49, ALogP 5.72, HBA 3, HBD 0, PSA 33.45, QED 0.53
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(F)ccc4F)cc3)c2cc1OC
InChIKey: LBAQJHGPPPQHFJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of platelet-derived growth factor receptor alpha
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 451.43, ALogP 5.97, HBA 5, HBD 2, PSA 81.71, QED 0.38
Compound (SMILES): O=C1CC(CN2CCC(Cc3ccccc3)CC2)Oc2ccccc21
InChIKey: SVALPNADURCFPN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 2 using 3 nM [3H]ditolylguanidine
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 335.45, ALogP 3.98, HBA 3, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): O=C1c2ccccc2CCC1CN1CCN(Cc2ccccc2)CC1
InChIKey: XBLBQWNQIGPMRE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 2 using 3 nM [3H]ditolylguanidine
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 334.46, ALogP 3.25, HBA 3, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): COc1ccc2c(c1)CC(CN1CCC(Cc3ccccc3)CC1)CC2
InChIKey: UHUACPOSAQLXOC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 2 using 3 nM [3H]ditolylguanidine
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 349.52, ALogP 4.75, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): c1ccc(CC2CCN(CC3CCCc4ccccc4C3)CC2)cc1
InChIKey: BPMOOEDLDRJAKW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 2 using 3 nM [3H]ditolylguanidine
Measurement: Ki = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 333.52, ALogP 5.14, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): O=C1c2ccccc2OCC1CN1CCN(Cc2ccccc2)CC1
InChIKey: COMSERWZDSPXDS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 2 using 3 nM [3H]ditolylguanidine
Measurement: Ki = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 336.43, ALogP 2.7, HBA 4, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): CN(C)CC(=O)Nc1scnc1C(=O)Nc1nccs1
InChIKey: QPESSDPBPFKFCR-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration required against Saccharomyces cerevisiae MetAP1 (330 nM) 
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 311.39, ALogP 1.35, HBA 7, HBD 2, PSA 87.22, QED 0.87
Compound (SMILES): O=C(CN1CCCC1)Nc1scnc1C(=O)Nc1nccs1
InChIKey: HLKRCJRWQUMSDX-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration required against Saccharomyces cerevisiae MetAP1 (330 nM) 
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 337.43, ALogP 1.89, HBA 7, HBD 2, PSA 87.22, QED 0.87
Compound (SMILES): COc1cccc2c1CC(CN1CCC(Cc3ccccc3)CC1)CC2
InChIKey: PGALYKJJGGBYSX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 2 using 3 nM [3H]ditolylguanidine
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 349.52, ALogP 4.75, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): Cc1cc(C(=O)c2ccc3oc(CCN4CCC[C@H]4C)cc3c2)ccc1Cl
InChIKey: PWRBPHUOIIYBHI-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 0.3548 nM (pChEMBL 9.449999809265137)
Descriptors: MW 381.9, ALogP 5.65, HBA 3, HBD 0, PSA 33.45, QED 0.54
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(-c3cccc(C(=O)C4CC4)c3)ccc2o1
InChIKey: BQTMIBGMCRVQPU-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 0.2042 nM (pChEMBL 9.6899995803833)
Descriptors: MW 373.5, ALogP 5.72, HBA 3, HBD 0, PSA 33.45, QED 0.52
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(-c3ccc(CO)cc3)ccc2o1
InChIKey: ZXYGRUFRRCHPAK-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 0.871 nM (pChEMBL 9.0600004196167)
Descriptors: MW 335.45, ALogP 4.62, HBA 3, HBD 1, PSA 36.61, QED 0.74