lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIKey: BXZVVICBKDXVGW-NKWVEPMBSA-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 236.23, ALogP -0.21, HBA 6, HBD 2, PSA 93.03, QED 0.75
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor short form expressed in CHO cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): O=c1ccc2cc(O)c(O)cc2o1
InChIKey: ILEDWLMCKZNDJK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 178.14, ALogP 1.2, HBA 4, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
InChIKey: DANYIYRPLHHOCZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): CN[C@]1(c2ccccc2Cl)CCCCC1=O
InChIKey: YQEZLKZALYSWHR-ZDUSSCGKSA-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 237.73, ALogP 2.9, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIKey: BXZVVICBKDXVGW-NKWVEPMBSA-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 236.23, ALogP -0.21, HBA 6, HBD 2, PSA 93.03, QED 0.75
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): O=c1ccc2cc(O)c(O)cc2o1
InChIKey: ILEDWLMCKZNDJK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 178.14, ALogP 1.2, HBA 4, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
InChIKey: DANYIYRPLHHOCZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): CN[C@]1(c2ccccc2Cl)CCCCC1=O
InChIKey: YQEZLKZALYSWHR-ZDUSSCGKSA-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 237.73, ALogP 2.9, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIKey: BXZVVICBKDXVGW-NKWVEPMBSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 236.23, ALogP -0.21, HBA 6, HBD 2, PSA 93.03, QED 0.75
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHO cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): O=c1ccc2cc(O)c(O)cc2o1
InChIKey: ILEDWLMCKZNDJK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 178.14, ALogP 1.2, HBA 4, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
InChIKey: DANYIYRPLHHOCZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): CN[C@]1(c2ccccc2Cl)CCCCC1=O
InChIKey: YQEZLKZALYSWHR-ZDUSSCGKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 237.73, ALogP 2.9, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIKey: BXZVVICBKDXVGW-NKWVEPMBSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 236.23, ALogP -0.21, HBA 6, HBD 2, PSA 93.03, QED 0.75
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor expressed in CHO cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): O=c1ccc2cc(O)c(O)cc2o1
InChIKey: ILEDWLMCKZNDJK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 178.14, ALogP 1.2, HBA 4, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
InChIKey: DANYIYRPLHHOCZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): CN[C@]1(c2ccccc2Cl)CCCCC1=O
InChIKey: YQEZLKZALYSWHR-ZDUSSCGKSA-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 237.73, ALogP 2.9, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIKey: BXZVVICBKDXVGW-NKWVEPMBSA-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 236.23, ALogP -0.21, HBA 6, HBD 2, PSA 93.03, QED 0.75
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): O=c1ccc2cc(O)c(O)cc2o1
InChIKey: ILEDWLMCKZNDJK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 178.14, ALogP 1.2, HBA 4, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
InChIKey: DANYIYRPLHHOCZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): CN[C@]1(c2ccccc2Cl)CCCCC1=O
InChIKey: YQEZLKZALYSWHR-ZDUSSCGKSA-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 237.73, ALogP 2.9, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIKey: BXZVVICBKDXVGW-NKWVEPMBSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 236.23, ALogP -0.21, HBA 6, HBD 2, PSA 93.03, QED 0.75
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): O=c1ccc2cc(O)c(O)cc2o1
InChIKey: ILEDWLMCKZNDJK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 178.14, ALogP 1.2, HBA 4, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
InChIKey: DANYIYRPLHHOCZ-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): CN[C@]1(c2ccccc2Cl)CCCCC1=O
InChIKey: YQEZLKZALYSWHR-ZDUSSCGKSA-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 = 26999.8 nM (pChEMBL 4.570000171661377)
Descriptors: MW 237.73, ALogP 2.9, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIKey: BXZVVICBKDXVGW-NKWVEPMBSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 236.23, ALogP -0.21, HBA 6, HBD 2, PSA 93.03, QED 0.75
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): O=c1ccc2cc(O)c(O)cc2o1
InChIKey: ILEDWLMCKZNDJK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 178.14, ALogP 1.2, HBA 4, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
InChIKey: DANYIYRPLHHOCZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK9
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): CN[C@]1(c2ccccc2Cl)CCCCC1=O
InChIKey: YQEZLKZALYSWHR-ZDUSSCGKSA-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 237.73, ALogP 2.9, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIKey: BXZVVICBKDXVGW-NKWVEPMBSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 236.23, ALogP -0.21, HBA 6, HBD 2, PSA 93.03, QED 0.75
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): O=c1ccc2cc(O)c(O)cc2o1
InChIKey: ILEDWLMCKZNDJK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 178.14, ALogP 1.2, HBA 4, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
InChIKey: DANYIYRPLHHOCZ-UHFFFAOYSA-N
Target: A-type voltage-gated potassium channel KCND3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK17
Assay: Inhibition of Kv4.3 in human atrial myocytes assessed as decrease in transient outward potassium current amplitude by whole cell patch clamp method
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): CN[C@]1(c2ccccc2Cl)CCCCC1=O
InChIKey: YQEZLKZALYSWHR-ZDUSSCGKSA-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 237.73, ALogP 2.9, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIKey: BXZVVICBKDXVGW-NKWVEPMBSA-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 236.23, ALogP -0.21, HBA 6, HBD 2, PSA 93.03, QED 0.75
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): O=c1ccc2cc(O)c(O)cc2o1
InChIKey: ILEDWLMCKZNDJK-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA using FRET substrate incubated for 1 hr by FRET assay
Measurement: IC50 = 36160 nM (pChEMBL 4.440000057220459)
Descriptors: MW 178.14, ALogP 1.2, HBA 4, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
InChIKey: DANYIYRPLHHOCZ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 in human atrial myocytes assessed as decrease in ultra rapidly activating delayed rectifier potassium current amplitude at 40 mV by whole cell patch clamp method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): CN[C@]1(c2ccccc2Cl)CCCCC1=O
InChIKey: YQEZLKZALYSWHR-ZDUSSCGKSA-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 237.73, ALogP 2.9, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIKey: BXZVVICBKDXVGW-NKWVEPMBSA-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 236.23, ALogP -0.21, HBA 6, HBD 2, PSA 93.03, QED 0.75
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): O=c1ccc2cc(O)c(O)cc2o1
InChIKey: ILEDWLMCKZNDJK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 178.14, ALogP 1.2, HBA 4, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
InChIKey: DANYIYRPLHHOCZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells assessed as decrease in tail current amplitude by whole cell patch clamp method
Measurement: IC50 = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): CN[C@]1(c2ccccc2Cl)CCCCC1=O
InChIKey: YQEZLKZALYSWHR-ZDUSSCGKSA-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 237.73, ALogP 2.9, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIKey: BXZVVICBKDXVGW-NKWVEPMBSA-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 236.23, ALogP -0.21, HBA 6, HBD 2, PSA 93.03, QED 0.75
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonistic activity at D2 receptor (unknown origin) expressed in CHOK1 cells co-expressing G-alpha 15 assessed as inhibition of dopamine-induced calcium flux by fluo-4 dye based FLIPR assay
Measurement: IC50 = 3.04 nM (pChEMBL 8.520000457763672)
Descriptors: MW 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
InChIKey: DANYIYRPLHHOCZ-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) (PROTEIN COMPLEX), Homo sapiens
UniProt: P15382
Assay: Inhibition of human KCNQ1/KCNE1 expressed in HEK293 cells assessed as decrease in current amplitude at +40 mV by whole cell patch clamp method
Measurement: IC50 = 81400 nM (pChEMBL 4.090000152587891)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): CN[C@]1(c2ccccc2Cl)CCCCC1=O
InChIKey: YQEZLKZALYSWHR-ZDUSSCGKSA-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 237.73, ALogP 2.9, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIKey: BXZVVICBKDXVGW-NKWVEPMBSA-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 236.23, ALogP -0.21, HBA 6, HBD 2, PSA 93.03, QED 0.75
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methyl-spiperone from D2R (unknown origin) assessed as inhibition constant by competition binding assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): O=c1ccc2cc(O)c(O)cc2o1
InChIKey: ILEDWLMCKZNDJK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 178.14, ALogP 1.2, HBA 4, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
InChIKey: DANYIYRPLHHOCZ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 expressed in HEK293 cells by whole cell patch clamp method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): CN[C@]1(c2ccccc2Cl)CCCCC1=O
InChIKey: YQEZLKZALYSWHR-ZDUSSCGKSA-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 237.73, ALogP 2.9, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIKey: BXZVVICBKDXVGW-NKWVEPMBSA-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 236.23, ALogP -0.21, HBA 6, HBD 2, PSA 93.03, QED 0.75
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methyl-spiperone from D3R (unknown origin) assessed as inhibition constant by competition binding assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): O=c1ccc2cc(O)c(O)cc2o1
InChIKey: ILEDWLMCKZNDJK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) by Ellman's method
Measurement: IC50 = 8660 nM (pChEMBL 5.059999942779541)
Descriptors: MW 178.14, ALogP 1.2, HBA 4, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
InChIKey: DANYIYRPLHHOCZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate incubated for 20 mins by spectrophotometric method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): CN[C@]1(c2ccccc2Cl)CCCCC1=O
InChIKey: YQEZLKZALYSWHR-ZDUSSCGKSA-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 237.73, ALogP 2.9, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIKey: BXZVVICBKDXVGW-NKWVEPMBSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 236.23, ALogP -0.21, HBA 6, HBD 2, PSA 93.03, QED 0.75
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7R (unknown origin) assessed as inhibition constant by competition binding assay
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): O=c1ccc2cc(O)c(O)cc2o1
InChIKey: ILEDWLMCKZNDJK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using Rh-EVNLDAEFK-Quencher as substrate incubated for 1 hr by FRET assay
Measurement: IC50 = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 178.14, ALogP 1.2, HBA 4, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
InChIKey: DANYIYRPLHHOCZ-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHH9
Assay: Inhibition of human IP6K2 using insP6 as substrate preincubated for 15 mins followed by substrate and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): CN[C@]1(c2ccccc2Cl)CCCCC1=O
InChIKey: YQEZLKZALYSWHR-ZDUSSCGKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 237.73, ALogP 2.9, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIKey: BXZVVICBKDXVGW-NKWVEPMBSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 236.23, ALogP -0.21, HBA 6, HBD 2, PSA 93.03, QED 0.75
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
InChIKey: DANYIYRPLHHOCZ-UHFFFAOYSA-N
Target: Inositol polyphosphate multikinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU5
Assay: Inhibition of human IPMK using insP3 as substrate preincubated for 15 mins followed by substrate and measured after 30 mins by TR-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): CN[C@]1(c2ccccc2Cl)CCCCC1=O
InChIKey: YQEZLKZALYSWHR-ZDUSSCGKSA-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 237.73, ALogP 2.9, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIKey: BXZVVICBKDXVGW-NKWVEPMBSA-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 236.23, ALogP -0.21, HBA 6, HBD 2, PSA 93.03, QED 0.75
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-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 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
InChIKey: DANYIYRPLHHOCZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant His-tagged human FLT3 (564 to 958 residues) expressed in baculovirus expression system using tyr 02 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): CN[C@]1(c2ccccc2Cl)CCCCC1=O
InChIKey: YQEZLKZALYSWHR-ZDUSSCGKSA-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 237.73, ALogP 2.9, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIKey: BXZVVICBKDXVGW-NKWVEPMBSA-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 236.23, ALogP -0.21, HBA 6, HBD 2, PSA 93.03, QED 0.75
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-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 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
InChIKey: DANYIYRPLHHOCZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant N-terminal GST/His6-tagged human FLT3 ITD mutant (571 to 993 residues) expressed in Sf9 insect cells incubated for 1 hr by LanthaScreen assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): CN[C@]1(c2ccccc2Cl)CCCCC1=O
InChIKey: YQEZLKZALYSWHR-ZDUSSCGKSA-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 237.73, ALogP 2.9, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIKey: BXZVVICBKDXVGW-NKWVEPMBSA-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 236.23, ALogP -0.21, HBA 6, HBD 2, PSA 93.03, QED 0.75
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-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 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
InChIKey: DANYIYRPLHHOCZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant His-tagged human FLT3 D835Y mutant (564 to 958 residues) expressed in baculovirus expression system using tyr 02 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): CN[C@]1(c2ccccc2Cl)CCCCC1=O
InChIKey: YQEZLKZALYSWHR-ZDUSSCGKSA-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 237.73, ALogP 2.9, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIKey: BXZVVICBKDXVGW-NKWVEPMBSA-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 236.23, ALogP -0.21, HBA 6, HBD 2, PSA 93.03, QED 0.75
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): CN[C@]1(c2ccccc2Cl)CCCCC1=O
InChIKey: YQEZLKZALYSWHR-ZDUSSCGKSA-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 237.73, ALogP 2.9, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIKey: BXZVVICBKDXVGW-NKWVEPMBSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 236.23, ALogP -0.21, HBA 6, HBD 2, PSA 93.03, QED 0.75
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): CN[C@]1(c2ccccc2Cl)CCCCC1=O
InChIKey: YQEZLKZALYSWHR-ZDUSSCGKSA-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 237.73, ALogP 2.9, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIKey: BXZVVICBKDXVGW-NKWVEPMBSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 236.23, ALogP -0.21, HBA 6, HBD 2, PSA 93.03, QED 0.75
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-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 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): CN[C@]1(c2ccccc2Cl)CCCCC1=O
InChIKey: YQEZLKZALYSWHR-ZDUSSCGKSA-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 237.73, ALogP 2.9, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIKey: BXZVVICBKDXVGW-NKWVEPMBSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 236.23, ALogP -0.21, HBA 6, HBD 2, PSA 93.03, QED 0.75
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-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 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): CN[C@]1(c2ccccc2Cl)CCCCC1=O
InChIKey: YQEZLKZALYSWHR-ZDUSSCGKSA-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 237.73, ALogP 2.9, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIKey: BXZVVICBKDXVGW-NKWVEPMBSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 236.23, ALogP -0.21, HBA 6, HBD 2, PSA 93.03, QED 0.75
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): CN[C@]1(c2ccccc2Cl)CCCCC1=O
InChIKey: YQEZLKZALYSWHR-ZDUSSCGKSA-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 237.73, ALogP 2.9, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIKey: BXZVVICBKDXVGW-NKWVEPMBSA-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 236.23, ALogP -0.21, HBA 6, HBD 2, PSA 93.03, QED 0.75
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-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 = 29999.9 nM (pChEMBL 4.519999980926514)
Descriptors: MW 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): CN[C@]1(c2ccccc2Cl)CCCCC1=O
InChIKey: YQEZLKZALYSWHR-ZDUSSCGKSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 237.73, ALogP 2.9, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIKey: BXZVVICBKDXVGW-NKWVEPMBSA-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 236.23, ALogP -0.21, HBA 6, HBD 2, PSA 93.03, QED 0.75
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-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 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIKey: BXZVVICBKDXVGW-NKWVEPMBSA-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 236.23, ALogP -0.21, HBA 6, HBD 2, PSA 93.03, QED 0.75
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-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 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIKey: BXZVVICBKDXVGW-NKWVEPMBSA-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 236.23, ALogP -0.21, HBA 6, HBD 2, PSA 93.03, QED 0.75
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIKey: BXZVVICBKDXVGW-NKWVEPMBSA-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 236.23, ALogP -0.21, HBA 6, HBD 2, PSA 93.03, QED 0.75
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-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 = 12999.9 nM (pChEMBL 4.889999866485596)
Descriptors: MW 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7