lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR 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): Cc1cccc(C#Cc2ccccc2)n1
InChIKey: NEWKHUASLBMWRE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 assessed as effect on glutamate-induced calcium ion mobilization by FLIPR
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 193.25, ALogP 2.79, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: MQOBSOSZFYZQOK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to histidine-tagged human PPARalpha-LBD assessed as recruitment of co-activator peptide fluorescein-labeled PGC1alpha after 2 hrs by TR-FRET assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 318.76, ALogP 3.81, HBA 3, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WJBLNOPPDWQMCH-MBPVOVBZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.44, ALogP 2.51, HBA 4, HBD 2, PSA 52.93, QED 0.81
Compound (SMILES): CC(C)(C)NCC(O)COc1ccccc1C#N
InChIKey: VCVQSRCYSKKPBA-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.33, ALogP 1.69, HBA 4, HBD 2, PSA 65.28, QED 0.83
Compound (SMILES): Cc1cccc(C#Cc2ccccc2)n1
InChIKey: NEWKHUASLBMWRE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization by FLIPR assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 193.25, ALogP 2.79, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: MQOBSOSZFYZQOK-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A 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 318.76, ALogP 3.81, HBA 3, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WJBLNOPPDWQMCH-MBPVOVBZSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.44, ALogP 2.51, HBA 4, HBD 2, PSA 52.93, QED 0.81
Compound (SMILES): CC(C)(C)NCC(O)COc1ccccc1C#N
InChIKey: VCVQSRCYSKKPBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.33, ALogP 1.69, HBA 4, HBD 2, PSA 65.28, QED 0.83
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
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: Displacement of [3H]MPEP from mGlu5 receptor in rat brain
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 193.25, ALogP 2.79, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: MQOBSOSZFYZQOK-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 318.76, ALogP 3.81, HBA 3, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WJBLNOPPDWQMCH-MBPVOVBZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.44, ALogP 2.51, HBA 4, HBD 2, PSA 52.93, QED 0.81
Compound (SMILES): CC(C)(C)NCC(O)COc1ccccc1C#N
InChIKey: VCVQSRCYSKKPBA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.33, ALogP 1.69, HBA 4, HBD 2, PSA 65.28, QED 0.83
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 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), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from mGlu5 receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 193.25, ALogP 2.79, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: MQOBSOSZFYZQOK-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 318.76, ALogP 3.81, HBA 3, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WJBLNOPPDWQMCH-MBPVOVBZSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.44, ALogP 2.51, HBA 4, HBD 2, PSA 52.93, QED 0.81
Compound (SMILES): CC(C)(C)NCC(O)COc1ccccc1C#N
InChIKey: VCVQSRCYSKKPBA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.33, ALogP 1.69, HBA 4, HBD 2, PSA 65.28, QED 0.83
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR 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), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at mGluR5 by FLIPR
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 193.25, ALogP 2.79, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: MQOBSOSZFYZQOK-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 318.76, ALogP 3.81, HBA 3, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WJBLNOPPDWQMCH-MBPVOVBZSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.44, ALogP 2.51, HBA 4, HBD 2, PSA 52.93, QED 0.81
Compound (SMILES): CC(C)(C)NCC(O)COc1ccccc1C#N
InChIKey: VCVQSRCYSKKPBA-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 27130 nM (pChEMBL 4.570000171661377)
Descriptors: MW 248.33, ALogP 1.69, HBA 4, HBD 2, PSA 65.28, QED 0.83
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards human GCGR 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 mGluR5 in rat brain membrane
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 193.25, ALogP 2.79, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: MQOBSOSZFYZQOK-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 318.76, ALogP 3.81, HBA 3, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WJBLNOPPDWQMCH-MBPVOVBZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.44, ALogP 2.51, HBA 4, HBD 2, PSA 52.93, QED 0.81
Compound (SMILES): CC(C)(C)NCC(O)COc1ccccc1C#N
InChIKey: VCVQSRCYSKKPBA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.33, ALogP 1.69, HBA 4, HBD 2, PSA 65.28, QED 0.83
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR 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), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from cloned mGluR5 expressed in HEK293T cells by scintillation counting
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): CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: MQOBSOSZFYZQOK-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 318.76, ALogP 3.81, HBA 3, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WJBLNOPPDWQMCH-MBPVOVBZSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.44, ALogP 2.51, HBA 4, HBD 2, PSA 52.93, QED 0.81
Compound (SMILES): CC(C)(C)NCC(O)COc1ccccc1C#N
InChIKey: VCVQSRCYSKKPBA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 = 14000.1 nM (pChEMBL 4.849999904632568)
Descriptors: MW 248.33, ALogP 1.69, HBA 4, HBD 2, PSA 65.28, QED 0.83
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human HTR2A in an in vitro assay with cellular components measured by membrane 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): 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 HEK293A cells assessed as glutamate-induced calcium flux preincubated for 140 sec before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 3.54 nM (pChEMBL 8.449999809265137)
Descriptors: MW 193.25, ALogP 2.79, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: MQOBSOSZFYZQOK-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 318.76, ALogP 3.81, HBA 3, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WJBLNOPPDWQMCH-MBPVOVBZSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.44, ALogP 2.51, HBA 4, HBD 2, PSA 52.93, QED 0.81
Compound (SMILES): CC(C)(C)NCC(O)COc1ccccc1C#N
InChIKey: VCVQSRCYSKKPBA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 = 10429.9 nM (pChEMBL 4.980000019073486)
Descriptors: MW 248.33, ALogP 1.69, HBA 4, HBD 2, PSA 65.28, QED 0.83
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 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: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 193.25, ALogP 2.79, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: MQOBSOSZFYZQOK-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 318.76, ALogP 3.81, HBA 3, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WJBLNOPPDWQMCH-MBPVOVBZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.44, ALogP 2.51, HBA 4, HBD 2, PSA 52.93, QED 0.81
Compound (SMILES): CC(C)(C)NCC(O)COc1ccccc1C#N
InChIKey: VCVQSRCYSKKPBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 248.33, ALogP 1.69, HBA 4, HBD 2, PSA 65.28, QED 0.83
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human ESR2 in an in vitro cell free assay measured by fluorescence polarization 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): Cc1cccc(C#Cc2ccccc2)n1
InChIKey: NEWKHUASLBMWRE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 193.25, ALogP 2.79, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: MQOBSOSZFYZQOK-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 318.76, ALogP 3.81, HBA 3, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WJBLNOPPDWQMCH-MBPVOVBZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.44, ALogP 2.51, HBA 4, HBD 2, PSA 52.93, QED 0.81
Compound (SMILES): CC(C)(C)NCC(O)COc1ccccc1C#N
InChIKey: VCVQSRCYSKKPBA-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 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 248.33, ALogP 1.69, HBA 4, HBD 2, PSA 65.28, QED 0.83
Compound (SMILES): COc1ccccc1OCC(O)CO
InChIKey: HSRJKNPTNIJEKV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity 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): Cc1cccc(C#Cc2ccccc2)n1
InChIKey: NEWKHUASLBMWRE-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 193.25, ALogP 2.79, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: MQOBSOSZFYZQOK-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 318.76, ALogP 3.81, HBA 3, HBD 1, PSA 63.6, QED 0.85
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: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 82 nM (pChEMBL 7.090000152587891)
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: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 19230 nM (pChEMBL 4.71999979019165)
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: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 193.25, ALogP 2.79, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: MQOBSOSZFYZQOK-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 318.76, ALogP 3.81, HBA 3, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WJBLNOPPDWQMCH-MBPVOVBZSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
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: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 193.25, ALogP 2.79, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: MQOBSOSZFYZQOK-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 318.76, ALogP 3.81, HBA 3, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WJBLNOPPDWQMCH-MBPVOVBZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane 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): Cc1cccc(C#Cc2ccccc2)n1
InChIKey: NEWKHUASLBMWRE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 193.25, ALogP 2.79, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: MQOBSOSZFYZQOK-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 318.76, ALogP 3.81, HBA 3, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WJBLNOPPDWQMCH-MBPVOVBZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity towards human BDKRB1 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: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 193.25, ALogP 2.79, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: MQOBSOSZFYZQOK-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 318.76, ALogP 3.81, HBA 3, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WJBLNOPPDWQMCH-MBPVOVBZSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human CRHR1 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: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 193.25, ALogP 2.79, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: MQOBSOSZFYZQOK-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 318.76, ALogP 3.81, HBA 3, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WJBLNOPPDWQMCH-MBPVOVBZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Binding affinity towards human CRHR2 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: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 193.25, ALogP 2.79, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: MQOBSOSZFYZQOK-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 318.76, ALogP 3.81, HBA 3, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WJBLNOPPDWQMCH-MBPVOVBZSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 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 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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R 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: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
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): CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: MQOBSOSZFYZQOK-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 318.76, ALogP 3.81, HBA 3, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WJBLNOPPDWQMCH-MBPVOVBZSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
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: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 193.25, ALogP 2.79, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: MQOBSOSZFYZQOK-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 318.76, ALogP 3.81, HBA 3, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WJBLNOPPDWQMCH-MBPVOVBZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay 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: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
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: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R 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: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
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: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization 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): Cc1cccc(C#Cc2ccccc2)n1
InChIKey: NEWKHUASLBMWRE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
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: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
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: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity towards human NTSR1 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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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: 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 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: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A 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): Cc1cccc(C#Cc2ccccc2)n1
InChIKey: NEWKHUASLBMWRE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
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: 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 339.44, ALogP 2.51, HBA 4, HBD 2, PSA 52.93, QED 0.81
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 Activators 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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to MOR (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
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: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards human NPY2R 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): 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: Antagonist activity against human MOR 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 = 1.995 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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro cell free assay measured by fluorescence polarization method in vitro cell free 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 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 = 19952.6 nM (pChEMBL 4.699999809265137)
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: Antagonist activity against human MOR 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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 339.44, ALogP 2.51, HBA 4, HBD 2, PSA 52.93, QED 0.81