lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1c2ccccc2sn1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1
InChIKey: OQXGEGPDPXAQRC-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.57, ALogP 1.91, HBA 8, HBD 0, PSA 81.08, QED 0.59
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(/C=c2\sc3nc4cc(Br)cnc4n3c2=O)o1
InChIKey: NMLOLMOZTQCQJF-PXNMLYILSA-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 468.29, ALogP 3.57, HBA 7, HBD 1, PSA 97.7, QED 0.44
Compound (SMILES): O=C(O)c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1
InChIKey: OKPNYGAWTYOBFZ-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 308.25, ALogP 2.24, HBA 6, HBD 2, PSA 113.52, QED 0.41
Compound (SMILES): O=S1(=O)C=C(Sc2nc3ccccc3s2)c2ccccc21
InChIKey: BKZOIKUBPIWBKV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 331.44, ALogP 4.17, HBA 5, HBD 0, PSA 47.03, QED 0.71
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)[O-].[K+]
InChIKey: JTZQCHFUGHIPDF-RYVBEKKQSA-M
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 358.48, ALogP 3.89, HBA 3, HBD 2, PSA 74.6, QED 0.8
Compound (SMILES): c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIKey: OQDPVLVUJFGPGQ-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 298.35, ALogP 1.53, HBA 6, HBD 0, PSA 50.72, QED 0.86
Compound (SMILES): O=c1c2ccccc2sn1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1
InChIKey: OQXGEGPDPXAQRC-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 = 9870 nM (pChEMBL 5.010000228881836)
Descriptors: MW 461.57, ALogP 1.91, HBA 8, HBD 0, PSA 81.08, QED 0.59
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(/C=c2\sc3nc4cc(Br)cnc4n3c2=O)o1
InChIKey: NMLOLMOZTQCQJF-PXNMLYILSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.29, ALogP 3.57, HBA 7, HBD 1, PSA 97.7, QED 0.44
Compound (SMILES): O=C(O)c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1
InChIKey: OKPNYGAWTYOBFZ-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 308.25, ALogP 2.24, HBA 6, HBD 2, PSA 113.52, QED 0.41
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)[O-].[K+]
InChIKey: JTZQCHFUGHIPDF-RYVBEKKQSA-M
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 358.48, ALogP 3.89, HBA 3, HBD 2, PSA 74.6, QED 0.8
Compound (SMILES): c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIKey: OQDPVLVUJFGPGQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.35, ALogP 1.53, HBA 6, HBD 0, PSA 50.72, QED 0.86
Compound (SMILES): O=c1c2ccccc2sn1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1
InChIKey: OQXGEGPDPXAQRC-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  13160 nM (pChEMBL 4.88100004196167)
Descriptors: MW 461.57, ALogP 1.91, HBA 8, HBD 0, PSA 81.08, QED 0.59
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(/C=c2\sc3nc4cc(Br)cnc4n3c2=O)o1
InChIKey: NMLOLMOZTQCQJF-PXNMLYILSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: PUBCHEM_BIOASSAY: Dose Response of inhibitors of GRK2 binding with RNA aptamer, Cherry Pick 1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488855]
Measurement: EC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 468.29, ALogP 3.57, HBA 7, HBD 1, PSA 97.7, QED 0.44
Compound (SMILES): O=C(O)c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1
InChIKey: OKPNYGAWTYOBFZ-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 308.25, ALogP 2.24, HBA 6, HBD 2, PSA 113.52, QED 0.41
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)[O-].[K+]
InChIKey: JTZQCHFUGHIPDF-RYVBEKKQSA-M
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 358.48, ALogP 3.89, HBA 3, HBD 2, PSA 74.6, QED 0.8
Compound (SMILES): c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIKey: OQDPVLVUJFGPGQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.35, ALogP 1.53, HBA 6, HBD 0, PSA 50.72, QED 0.86
Compound (SMILES): O=C(O)c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1
InChIKey: OKPNYGAWTYOBFZ-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 308.25, ALogP 2.24, HBA 6, HBD 2, PSA 113.52, QED 0.41
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)[O-].[K+]
InChIKey: JTZQCHFUGHIPDF-RYVBEKKQSA-M
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 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 358.48, ALogP 3.89, HBA 3, HBD 2, PSA 74.6, QED 0.8
Compound (SMILES): c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIKey: OQDPVLVUJFGPGQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.35, ALogP 1.53, HBA 6, HBD 0, PSA 50.72, QED 0.86
Compound (SMILES): O=C(O)c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1
InChIKey: OKPNYGAWTYOBFZ-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 308.25, ALogP 2.24, HBA 6, HBD 2, PSA 113.52, QED 0.41
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)[O-].[K+]
InChIKey: JTZQCHFUGHIPDF-RYVBEKKQSA-M
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 358.48, ALogP 3.89, HBA 3, HBD 2, PSA 74.6, QED 0.8
Compound (SMILES): c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIKey: OQDPVLVUJFGPGQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.35, ALogP 1.53, HBA 6, HBD 0, PSA 50.72, QED 0.86
Compound (SMILES): O=C(O)c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1
InChIKey: OKPNYGAWTYOBFZ-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.25, ALogP 2.24, HBA 6, HBD 2, PSA 113.52, QED 0.41
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)[O-].[K+]
InChIKey: JTZQCHFUGHIPDF-RYVBEKKQSA-M
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 358.48, ALogP 3.89, HBA 3, HBD 2, PSA 74.6, QED 0.8
Compound (SMILES): c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIKey: OQDPVLVUJFGPGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.35, ALogP 1.53, HBA 6, HBD 0, PSA 50.72, QED 0.86
Compound (SMILES): O=C(O)c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1
InChIKey: OKPNYGAWTYOBFZ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 308.25, ALogP 2.24, HBA 6, HBD 2, PSA 113.52, QED 0.41
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)[O-].[K+]
InChIKey: JTZQCHFUGHIPDF-RYVBEKKQSA-M
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 358.48, ALogP 3.89, HBA 3, HBD 2, PSA 74.6, QED 0.8
Compound (SMILES): c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIKey: OQDPVLVUJFGPGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.35, ALogP 1.53, HBA 6, HBD 0, PSA 50.72, QED 0.86
Compound (SMILES): O=C(O)c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1
InChIKey: OKPNYGAWTYOBFZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.25, ALogP 2.24, HBA 6, HBD 2, PSA 113.52, QED 0.41
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)[O-].[K+]
InChIKey: JTZQCHFUGHIPDF-RYVBEKKQSA-M
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 358.48, ALogP 3.89, HBA 3, HBD 2, PSA 74.6, QED 0.8
Compound (SMILES): c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIKey: OQDPVLVUJFGPGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 298.35, ALogP 1.53, HBA 6, HBD 0, PSA 50.72, QED 0.86
Compound (SMILES): O=C(O)c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1
InChIKey: OKPNYGAWTYOBFZ-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 308.25, ALogP 2.24, HBA 6, HBD 2, PSA 113.52, QED 0.41
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)[O-].[K+]
InChIKey: JTZQCHFUGHIPDF-RYVBEKKQSA-M
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 358.48, ALogP 3.89, HBA 3, HBD 2, PSA 74.6, QED 0.8
Compound (SMILES): c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIKey: OQDPVLVUJFGPGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.35, ALogP 1.53, HBA 6, HBD 0, PSA 50.72, QED 0.86
Compound (SMILES): O=C(O)c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1
InChIKey: OKPNYGAWTYOBFZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 52673.2 nM (pChEMBL 4.28000020980835)
Descriptors: MW 308.25, ALogP 2.24, HBA 6, HBD 2, PSA 113.52, QED 0.41
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)[O-].[K+]
InChIKey: JTZQCHFUGHIPDF-RYVBEKKQSA-M
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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 358.48, ALogP 3.89, HBA 3, HBD 2, PSA 74.6, QED 0.8
Compound (SMILES): c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIKey: OQDPVLVUJFGPGQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.35, ALogP 1.53, HBA 6, HBD 0, PSA 50.72, QED 0.86
Compound (SMILES): O=C(O)c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1
InChIKey: OKPNYGAWTYOBFZ-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.25, ALogP 2.24, HBA 6, HBD 2, PSA 113.52, QED 0.41
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)[O-].[K+]
InChIKey: JTZQCHFUGHIPDF-RYVBEKKQSA-M
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 358.48, ALogP 3.89, HBA 3, HBD 2, PSA 74.6, QED 0.8
Compound (SMILES): c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIKey: OQDPVLVUJFGPGQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.35, ALogP 1.53, HBA 6, HBD 0, PSA 50.72, QED 0.86
Compound (SMILES): O=C(O)c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1
InChIKey: OKPNYGAWTYOBFZ-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 308.25, ALogP 2.24, HBA 6, HBD 2, PSA 113.52, QED 0.41
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)[O-].[K+]
InChIKey: JTZQCHFUGHIPDF-RYVBEKKQSA-M
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 358.48, ALogP 3.89, HBA 3, HBD 2, PSA 74.6, QED 0.8
Compound (SMILES): c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIKey: OQDPVLVUJFGPGQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.35, ALogP 1.53, HBA 6, HBD 0, PSA 50.72, QED 0.86
Compound (SMILES): O=C(O)c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1
InChIKey: OKPNYGAWTYOBFZ-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 308.25, ALogP 2.24, HBA 6, HBD 2, PSA 113.52, QED 0.41
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)[O-].[K+]
InChIKey: JTZQCHFUGHIPDF-RYVBEKKQSA-M
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 358.48, ALogP 3.89, HBA 3, HBD 2, PSA 74.6, QED 0.8
Compound (SMILES): c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIKey: OQDPVLVUJFGPGQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.35, ALogP 1.53, HBA 6, HBD 0, PSA 50.72, QED 0.86
Compound (SMILES): O=C(O)c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1
InChIKey: OKPNYGAWTYOBFZ-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 308.25, ALogP 2.24, HBA 6, HBD 2, PSA 113.52, QED 0.41
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)[O-].[K+]
InChIKey: JTZQCHFUGHIPDF-RYVBEKKQSA-M
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 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.48, ALogP 3.89, HBA 3, HBD 2, PSA 74.6, QED 0.8
Compound (SMILES): c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIKey: OQDPVLVUJFGPGQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human ADRB2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.35, ALogP 1.53, HBA 6, HBD 0, PSA 50.72, QED 0.86
Compound (SMILES): O=C(O)c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1
InChIKey: OKPNYGAWTYOBFZ-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 = 26999.8 nM (pChEMBL 4.570000171661377)
Descriptors: MW 308.25, ALogP 2.24, HBA 6, HBD 2, PSA 113.52, QED 0.41
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)[O-].[K+]
InChIKey: JTZQCHFUGHIPDF-RYVBEKKQSA-M
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 358.48, ALogP 3.89, HBA 3, HBD 2, PSA 74.6, QED 0.8
Compound (SMILES): c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIKey: OQDPVLVUJFGPGQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG 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 298.35, ALogP 1.53, HBA 6, HBD 0, PSA 50.72, QED 0.86
Compound (SMILES): O=C(O)c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1
InChIKey: OKPNYGAWTYOBFZ-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 308.25, ALogP 2.24, HBA 6, HBD 2, PSA 113.52, QED 0.41
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)[O-].[K+]
InChIKey: JTZQCHFUGHIPDF-RYVBEKKQSA-M
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 358.48, ALogP 3.89, HBA 3, HBD 2, PSA 74.6, QED 0.8
Compound (SMILES): c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIKey: OQDPVLVUJFGPGQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG 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 298.35, ALogP 1.53, HBA 6, HBD 0, PSA 50.72, QED 0.86
Compound (SMILES): O=C(O)c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1
InChIKey: OKPNYGAWTYOBFZ-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 308.25, ALogP 2.24, HBA 6, HBD 2, PSA 113.52, QED 0.41
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)[O-].[K+]
InChIKey: JTZQCHFUGHIPDF-RYVBEKKQSA-M
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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.48, ALogP 3.89, HBA 3, HBD 2, PSA 74.6, QED 0.8
Compound (SMILES): c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIKey: OQDPVLVUJFGPGQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human NR3C1 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 298.35, ALogP 1.53, HBA 6, HBD 0, PSA 50.72, QED 0.86
Compound (SMILES): O=C(O)c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1
InChIKey: OKPNYGAWTYOBFZ-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 308.25, ALogP 2.24, HBA 6, HBD 2, PSA 113.52, QED 0.41
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)[O-].[K+]
InChIKey: JTZQCHFUGHIPDF-RYVBEKKQSA-M
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 358.48, ALogP 3.89, HBA 3, HBD 2, PSA 74.6, QED 0.8
Compound (SMILES): c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIKey: OQDPVLVUJFGPGQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human NR3C1 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 298.35, ALogP 1.53, HBA 6, HBD 0, PSA 50.72, QED 0.86
Compound (SMILES): O=C(O)c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1
InChIKey: OKPNYGAWTYOBFZ-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 308.25, ALogP 2.24, HBA 6, HBD 2, PSA 113.52, QED 0.41
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)[O-].[K+]
InChIKey: JTZQCHFUGHIPDF-RYVBEKKQSA-M
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 358.48, ALogP 3.89, HBA 3, HBD 2, PSA 74.6, QED 0.8
Compound (SMILES): c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIKey: OQDPVLVUJFGPGQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human ESR1 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 298.35, ALogP 1.53, HBA 6, HBD 0, PSA 50.72, QED 0.86
Compound (SMILES): O=C(O)c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1
InChIKey: OKPNYGAWTYOBFZ-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 = 10999.9 nM (pChEMBL 4.960000038146973)
Descriptors: MW 308.25, ALogP 2.24, HBA 6, HBD 2, PSA 113.52, QED 0.41
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)[O-].[K+]
InChIKey: JTZQCHFUGHIPDF-RYVBEKKQSA-M
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 358.48, ALogP 3.89, HBA 3, HBD 2, PSA 74.6, QED 0.8
Compound (SMILES): c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIKey: OQDPVLVUJFGPGQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ESR1 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 298.35, ALogP 1.53, HBA 6, HBD 0, PSA 50.72, QED 0.86
Compound (SMILES): O=C(O)c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1
InChIKey: OKPNYGAWTYOBFZ-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 308.25, ALogP 2.24, HBA 6, HBD 2, PSA 113.52, QED 0.41
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)[O-].[K+]
InChIKey: JTZQCHFUGHIPDF-RYVBEKKQSA-M
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 358.48, ALogP 3.89, HBA 3, HBD 2, PSA 74.6, QED 0.8
Compound (SMILES): c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIKey: OQDPVLVUJFGPGQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 18999.8 nM (pChEMBL 4.71999979019165)
Descriptors: MW 298.35, ALogP 1.53, HBA 6, HBD 0, PSA 50.72, QED 0.86
Compound (SMILES): O=C(O)c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1
InChIKey: OKPNYGAWTYOBFZ-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 308.25, ALogP 2.24, HBA 6, HBD 2, PSA 113.52, QED 0.41
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)[O-].[K+]
InChIKey: JTZQCHFUGHIPDF-RYVBEKKQSA-M
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 358.48, ALogP 3.89, HBA 3, HBD 2, PSA 74.6, QED 0.8
Compound (SMILES): c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIKey: OQDPVLVUJFGPGQ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.35, ALogP 1.53, HBA 6, HBD 0, PSA 50.72, QED 0.86
Compound (SMILES): O=C(O)c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1
InChIKey: OKPNYGAWTYOBFZ-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 308.25, ALogP 2.24, HBA 6, HBD 2, PSA 113.52, QED 0.41
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)[O-].[K+]
InChIKey: JTZQCHFUGHIPDF-RYVBEKKQSA-M
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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.48, ALogP 3.89, HBA 3, HBD 2, PSA 74.6, QED 0.8
Compound (SMILES): c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIKey: OQDPVLVUJFGPGQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.35, ALogP 1.53, HBA 6, HBD 0, PSA 50.72, QED 0.86
Compound (SMILES): O=C(O)c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1
InChIKey: OKPNYGAWTYOBFZ-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 308.25, ALogP 2.24, HBA 6, HBD 2, PSA 113.52, QED 0.41
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)[O-].[K+]
InChIKey: JTZQCHFUGHIPDF-RYVBEKKQSA-M
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 358.48, ALogP 3.89, HBA 3, HBD 2, PSA 74.6, QED 0.8
Compound (SMILES): c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIKey: OQDPVLVUJFGPGQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.35, ALogP 1.53, HBA 6, HBD 0, PSA 50.72, QED 0.86
Compound (SMILES): O=C(O)c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1
InChIKey: OKPNYGAWTYOBFZ-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 308.25, ALogP 2.24, HBA 6, HBD 2, PSA 113.52, QED 0.41
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)[O-].[K+]
InChIKey: JTZQCHFUGHIPDF-RYVBEKKQSA-M
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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 358.48, ALogP 3.89, HBA 3, HBD 2, PSA 74.6, QED 0.8
Compound (SMILES): c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIKey: OQDPVLVUJFGPGQ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.35, ALogP 1.53, HBA 6, HBD 0, PSA 50.72, QED 0.86
Compound (SMILES): O=C(O)c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1
InChIKey: OKPNYGAWTYOBFZ-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.25, ALogP 2.24, HBA 6, HBD 2, PSA 113.52, QED 0.41
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)[O-].[K+]
InChIKey: JTZQCHFUGHIPDF-RYVBEKKQSA-M
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.48, ALogP 3.89, HBA 3, HBD 2, PSA 74.6, QED 0.8
Compound (SMILES): c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIKey: OQDPVLVUJFGPGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.35, ALogP 1.53, HBA 6, HBD 0, PSA 50.72, QED 0.86
Compound (SMILES): O=C(O)c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1
InChIKey: OKPNYGAWTYOBFZ-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 308.25, ALogP 2.24, HBA 6, HBD 2, PSA 113.52, QED 0.41
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)[O-].[K+]
InChIKey: JTZQCHFUGHIPDF-RYVBEKKQSA-M
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.48, ALogP 3.89, HBA 3, HBD 2, PSA 74.6, QED 0.8
Compound (SMILES): c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIKey: OQDPVLVUJFGPGQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.35, ALogP 1.53, HBA 6, HBD 0, PSA 50.72, QED 0.86
Compound (SMILES): O=C(O)c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1
InChIKey: OKPNYGAWTYOBFZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.25, ALogP 2.24, HBA 6, HBD 2, PSA 113.52, QED 0.41
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)[O-].[K+]
InChIKey: JTZQCHFUGHIPDF-RYVBEKKQSA-M
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.48, ALogP 3.89, HBA 3, HBD 2, PSA 74.6, QED 0.8
Compound (SMILES): c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIKey: OQDPVLVUJFGPGQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.35, ALogP 1.53, HBA 6, HBD 0, PSA 50.72, QED 0.86
Compound (SMILES): O=C(O)c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1
InChIKey: OKPNYGAWTYOBFZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.25, ALogP 2.24, HBA 6, HBD 2, PSA 113.52, QED 0.41
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)[O-].[K+]
InChIKey: JTZQCHFUGHIPDF-RYVBEKKQSA-M
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.48, ALogP 3.89, HBA 3, HBD 2, PSA 74.6, QED 0.8
Compound (SMILES): c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIKey: OQDPVLVUJFGPGQ-UHFFFAOYSA-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 298.35, ALogP 1.53, HBA 6, HBD 0, PSA 50.72, QED 0.86
Compound (SMILES): O=C(O)c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1
InChIKey: OKPNYGAWTYOBFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.25, ALogP 2.24, HBA 6, HBD 2, PSA 113.52, QED 0.41
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)[O-].[K+]
InChIKey: JTZQCHFUGHIPDF-RYVBEKKQSA-M
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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.48, ALogP 3.89, HBA 3, HBD 2, PSA 74.6, QED 0.8
Compound (SMILES): c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIKey: OQDPVLVUJFGPGQ-UHFFFAOYSA-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 298.35, ALogP 1.53, HBA 6, HBD 0, PSA 50.72, QED 0.86
Compound (SMILES): O=C(O)c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1
InChIKey: OKPNYGAWTYOBFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.25, ALogP 2.24, HBA 6, HBD 2, PSA 113.52, QED 0.41
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)[O-].[K+]
InChIKey: JTZQCHFUGHIPDF-RYVBEKKQSA-M
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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.48, ALogP 3.89, HBA 3, HBD 2, PSA 74.6, QED 0.8
Compound (SMILES): c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIKey: OQDPVLVUJFGPGQ-UHFFFAOYSA-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 = 5479 nM (pChEMBL 5.260000228881836)
Descriptors: MW 298.35, ALogP 1.53, HBA 6, HBD 0, PSA 50.72, QED 0.86
Compound (SMILES): O=C(O)c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1
InChIKey: OKPNYGAWTYOBFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.25, ALogP 2.24, HBA 6, HBD 2, PSA 113.52, QED 0.41
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)[O-].[K+]
InChIKey: JTZQCHFUGHIPDF-RYVBEKKQSA-M
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 358.48, ALogP 3.89, HBA 3, HBD 2, PSA 74.6, QED 0.8
Compound (SMILES): c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIKey: OQDPVLVUJFGPGQ-UHFFFAOYSA-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 298.35, ALogP 1.53, HBA 6, HBD 0, PSA 50.72, QED 0.86
Compound (SMILES): O=C(O)c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1
InChIKey: OKPNYGAWTYOBFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.25, ALogP 2.24, HBA 6, HBD 2, PSA 113.52, QED 0.41
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)[O-].[K+]
InChIKey: JTZQCHFUGHIPDF-RYVBEKKQSA-M
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 358.48, ALogP 3.89, HBA 3, HBD 2, PSA 74.6, QED 0.8
Compound (SMILES): c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1
InChIKey: OQDPVLVUJFGPGQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.35, ALogP 1.53, HBA 6, HBD 0, PSA 50.72, QED 0.86