lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccccc2C1=O
InChIKey: CRDNMYFJWFXOCH-YPKPFQOOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) by mobility shift assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 262.27, ALogP 2.66, HBA 3, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in CHO-K1 cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChIKey: JSDXOWVAHXDYCU-VXSYNFHWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 519.59, ALogP -1.84, HBA 13, HBD 4, PSA 202.86, QED 0.14
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): C=CCCCCCCCCC(=O)O
InChIKey: FRPZMMHWLSIFAZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay (CRO assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 184.28, ALogP 3.38, HBA 1, HBD 1, PSA 37.3, QED 0.44
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccccc2C1=O
InChIKey: CRDNMYFJWFXOCH-YPKPFQOOSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 262.27, ALogP 2.66, HBA 3, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at AR (unknown origin) expressed in human LNCaP cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChIKey: JSDXOWVAHXDYCU-VXSYNFHWSA-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 519.59, ALogP -1.84, HBA 13, HBD 4, PSA 202.86, QED 0.14
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-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 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): C=CCCCCCCCCC(=O)O
InChIKey: FRPZMMHWLSIFAZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay (CRO assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 184.28, ALogP 3.38, HBA 1, HBD 1, PSA 37.3, QED 0.44
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccccc2C1=O
InChIKey: CRDNMYFJWFXOCH-YPKPFQOOSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 262.27, ALogP 2.66, HBA 3, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChIKey: JSDXOWVAHXDYCU-VXSYNFHWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 519.59, ALogP -1.84, HBA 13, HBD 4, PSA 202.86, QED 0.14
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): C=CCCCCCCCCC(=O)O
InChIKey: FRPZMMHWLSIFAZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards human CHRM1 in an in vitro assay measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 184.28, ALogP 3.38, HBA 1, HBD 1, PSA 37.3, QED 0.44
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccccc2C1=O
InChIKey: CRDNMYFJWFXOCH-YPKPFQOOSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 262.27, ALogP 2.66, HBA 3, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin) using midazolam as substrate
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChIKey: JSDXOWVAHXDYCU-VXSYNFHWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 519.59, ALogP -1.84, HBA 13, HBD 4, PSA 202.86, QED 0.14
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccccc2C1=O
InChIKey: CRDNMYFJWFXOCH-YPKPFQOOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 262.27, ALogP 2.66, HBA 3, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) using midazolam as substrate
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccccc2C1=O
InChIKey: CRDNMYFJWFXOCH-YPKPFQOOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 262.27, ALogP 2.66, HBA 3, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PR expressed in CHO-K1 cells assessed as reduction in progesterone-induced response incubated for 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-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 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in human PBMC assessed as reduction in dexamethasone-induced GILZ gene expression incubated for 6 hrs by RT-qPCR method
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in human PBMC assessed as reduction in dexamethasone-induced FKBP5 gene expression incubated for 6 hrs by RT-qPCR method
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-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 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: A0A8C0QLS2
Assay: Antagonist activity at GR in dog PBMC assessed as reduction in dexamethasone-induced GILZ gene expression incubated for 6 hrs by RT-qPCR method
Measurement: IC50 = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-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 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: A0A8C0QLS2
Assay: Antagonist activity at GR in dog PBMC assessed as reduction in dexamethasone-induced FKBP5 gene expression incubated for 6 hrs by RT-qPCR method
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q9N1U3
Assay: Antagonist activity at GR in mini pig PBMC assessed as reduction in dexamethasone-induced GILZ gene expression incubated for 24 hrs by RT-qPCR method
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q9N1U3
Assay: Antagonist activity at GR in mini pig PBMC assessed as reduction in dexamethasone-induced FKBP5 gene expression incubated for 24 hrs by RT-qPCR method
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-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 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in human OVCAR5 assessed as reduction in dexamethasone-induced FKBP5 gene expression incubated for 24 hrs by RT-qPCR method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-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 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to GR (unknown origin)
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-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 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-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 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-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 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-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 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-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 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-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 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-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 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-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 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-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 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-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 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-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 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-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 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-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 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-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 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-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 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-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 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 6453.3 nM (pChEMBL 5.190000057220459)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-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 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-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 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-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 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-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 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-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 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-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 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-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 = 10281.2 nM (pChEMBL 4.989999771118164)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-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 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-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 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-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 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-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 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-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 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-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 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-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 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-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 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-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 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-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 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-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 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-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 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-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 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-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 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-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 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-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 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64