lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: JYIKNQVWKBUSNH-WVDDFWQHSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1093.33
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1
InChIKey: RBKASMJPSJDQKY-RBFSKHHSSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 624.87, ALogP 5.46, HBA 8, HBD 0, PSA 72.88, QED 0.39
Compound (SMILES): COC(=O)CCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIKey: RNXYMZNGMNWKMC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to opioid receptor DOR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 441.57, ALogP 3.6, HBA 6, HBD 1, PSA 72.8, QED 0.48
Compound (SMILES): O=C(O)CCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIKey: ODMLUIATXKBXOW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to opioid receptor KOR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.55, ALogP 3.51, HBA 5, HBD 2, PSA 83.8, QED 0.6
Compound (SMILES): CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: JYIKNQVWKBUSNH-WVDDFWQHSA-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 = 5117.6 nM (pChEMBL 5.289999961853027)
Descriptors: MW 1093.33
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1
InChIKey: RBKASMJPSJDQKY-RBFSKHHSSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 6605.1 nM (pChEMBL 5.179999828338623)
Descriptors: MW 624.87, ALogP 5.46, HBA 8, HBD 0, PSA 72.88, QED 0.39
Compound (SMILES): COC(=O)CCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIKey: RNXYMZNGMNWKMC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to opioid receptor KOR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 441.57, ALogP 3.6, HBA 6, HBD 1, PSA 72.8, QED 0.48
Compound (SMILES): O=C(O)CCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIKey: ODMLUIATXKBXOW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to opioid receptor MOR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.55, ALogP 3.51, HBA 5, HBD 2, PSA 83.8, QED 0.6
Compound (SMILES): CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: JYIKNQVWKBUSNH-WVDDFWQHSA-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 1093.33
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1
InChIKey: RBKASMJPSJDQKY-RBFSKHHSSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 6374.4 nM (pChEMBL 5.199999809265137)
Descriptors: MW 624.87, ALogP 5.46, HBA 8, HBD 0, PSA 72.88, QED 0.39
Compound (SMILES): COC(=O)CCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIKey: RNXYMZNGMNWKMC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to opioid receptor MOR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 441.57, ALogP 3.6, HBA 6, HBD 1, PSA 72.8, QED 0.48
Compound (SMILES): O=C(O)CCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIKey: ODMLUIATXKBXOW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to opioid receptor Sigma1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.55, ALogP 3.51, HBA 5, HBD 2, PSA 83.8, QED 0.6
Compound (SMILES): CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: JYIKNQVWKBUSNH-WVDDFWQHSA-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 1093.33
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1
InChIKey: RBKASMJPSJDQKY-RBFSKHHSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 3802.2 nM (pChEMBL 5.420000076293945)
Descriptors: MW 624.87, ALogP 5.46, HBA 8, HBD 0, PSA 72.88, QED 0.39
Compound (SMILES): COC(=O)CCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIKey: RNXYMZNGMNWKMC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to DAT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 441.57, ALogP 3.6, HBA 6, HBD 1, PSA 72.8, QED 0.48
Compound (SMILES): O=C(O)CCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIKey: ODMLUIATXKBXOW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to DAT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.55, ALogP 3.51, HBA 5, HBD 2, PSA 83.8, QED 0.6
Compound (SMILES): CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: JYIKNQVWKBUSNH-WVDDFWQHSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 1093.33
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1
InChIKey: RBKASMJPSJDQKY-RBFSKHHSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 = 3053.9 nM (pChEMBL 5.510000228881836)
Descriptors: MW 624.87, ALogP 5.46, HBA 8, HBD 0, PSA 72.88, QED 0.39
Compound (SMILES): COC(=O)CCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIKey: RNXYMZNGMNWKMC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to SERT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 441.57, ALogP 3.6, HBA 6, HBD 1, PSA 72.8, QED 0.48
Compound (SMILES): O=C(O)CCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1
InChIKey: ODMLUIATXKBXOW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to SERT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.55, ALogP 3.51, HBA 5, HBD 2, PSA 83.8, QED 0.6
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1
InChIKey: RBKASMJPSJDQKY-RBFSKHHSSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 19426.3 nM (pChEMBL 4.710000038146973)
Descriptors: MW 624.87, ALogP 5.46, HBA 8, HBD 0, PSA 72.88, QED 0.39
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1
InChIKey: RBKASMJPSJDQKY-RBFSKHHSSA-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 scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 624.87, ALogP 5.46, HBA 8, HBD 0, PSA 72.88, QED 0.39
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1
InChIKey: RBKASMJPSJDQKY-RBFSKHHSSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 624.87, ALogP 5.46, HBA 8, HBD 0, PSA 72.88, QED 0.39
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1
InChIKey: RBKASMJPSJDQKY-RBFSKHHSSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 624.87, ALogP 5.46, HBA 8, HBD 0, PSA 72.88, QED 0.39
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1
InChIKey: RBKASMJPSJDQKY-RBFSKHHSSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 624.87, ALogP 5.46, HBA 8, HBD 0, PSA 72.88, QED 0.39
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1
InChIKey: RBKASMJPSJDQKY-RBFSKHHSSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 624.87, ALogP 5.46, HBA 8, HBD 0, PSA 72.88, QED 0.39
Compound (SMILES): CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: JYIKNQVWKBUSNH-WVDDFWQHSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13383
Assay: Inhibition of wild type Candida albicans MY1055 1,3-beta-D-glucan synthase using UDP[6,3H]-glucose as substrate after 60 mins by liquid scintillation counting analysis
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 1093.33
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1
InChIKey: RBKASMJPSJDQKY-RBFSKHHSSA-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 624.87, ALogP 5.46, HBA 8, HBD 0, PSA 72.88, QED 0.39
Compound (SMILES): CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: JYIKNQVWKBUSNH-WVDDFWQHSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in human HEK293 cells membrane vesicles assessed inhibition of BCRP- mediated transport of 3[H]-E1S for 1 mins using [3H]-estrone sulfate as substrate by liquid scintillation counter analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1093.33
Compound (SMILES): CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: JYIKNQVWKBUSNH-WVDDFWQHSA-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 1093.33
Compound (SMILES): CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: JYIKNQVWKBUSNH-WVDDFWQHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1093.33
Compound (SMILES): CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: JYIKNQVWKBUSNH-WVDDFWQHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 10760.9 nM (pChEMBL 4.96999979019165)
Descriptors: MW 1093.33
Compound (SMILES): CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: JYIKNQVWKBUSNH-WVDDFWQHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1093.33
Compound (SMILES): CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: JYIKNQVWKBUSNH-WVDDFWQHSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1093.33
Compound (SMILES): CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: JYIKNQVWKBUSNH-WVDDFWQHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 11284.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 1093.33
Compound (SMILES): CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: JYIKNQVWKBUSNH-WVDDFWQHSA-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 1093.33
Compound (SMILES): CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: JYIKNQVWKBUSNH-WVDDFWQHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1093.33
Compound (SMILES): CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: JYIKNQVWKBUSNH-WVDDFWQHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1093.33
Compound (SMILES): CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: JYIKNQVWKBUSNH-WVDDFWQHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 5697.3 nM (pChEMBL 5.239999771118164)
Descriptors: MW 1093.33
Compound (SMILES): CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: JYIKNQVWKBUSNH-WVDDFWQHSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 3632 nM (pChEMBL 5.440000057220459)
Descriptors: MW 1093.33
Compound (SMILES): CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: JYIKNQVWKBUSNH-WVDDFWQHSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 = 4991.1 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1093.33
Compound (SMILES): CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: JYIKNQVWKBUSNH-WVDDFWQHSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1093.33
Compound (SMILES): CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: JYIKNQVWKBUSNH-WVDDFWQHSA-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 scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1093.33
Compound (SMILES): CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: JYIKNQVWKBUSNH-WVDDFWQHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1093.33
Compound (SMILES): CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: JYIKNQVWKBUSNH-WVDDFWQHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1093.33
Compound (SMILES): CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: JYIKNQVWKBUSNH-WVDDFWQHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 = 15742.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1093.33
Compound (SMILES): CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: JYIKNQVWKBUSNH-WVDDFWQHSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1093.33
Compound (SMILES): CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: JYIKNQVWKBUSNH-WVDDFWQHSA-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 = 13033.2 nM (pChEMBL 4.880000114440918)
Descriptors: MW 1093.33
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)C(Cc1ccccc1)NS(=O)(=O)c1cccc2cccnc12
InChIKey: RBKAYBAQPXQFML-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human alphaVbeta3 receptor expressed in african green monkey Vero E6 cells assessed as inhibition of SNV infection in cells by immunofluorescent assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 489.55, ALogP 3.17, HBA 6, HBD 2, PSA 106.62, QED 0.39
Compound (SMILES): Nc1c2c(nc3c(-c4ncccn4)cccc13)CN(C1CCC1)C2=O
InChIKey: TWSTVDPXWQPIIM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity to human alpha3beta3gamma2 GABA receptor expressed in Xenopus laevis oocytes
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 331.38, ALogP 2.78, HBA 5, HBD 1, PSA 85, QED 0.78
Compound (SMILES): CCCNC(=O)c1nnc2c(-c3cncc(C(=O)N4CCC4)c3)cccc2c1N
InChIKey: ZRHJFOQMTHUEKL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity to human alpha3beta3gamma2 GABA receptor expressed in Xenopus laevis oocytes
Measurement: EC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 390.45, ALogP 2.26, HBA 6, HBD 2, PSA 114.1, QED 0.69
Compound (SMILES): CCCNC(=O)c1nnc2c(-c3ncccn3)cccc2c1N
InChIKey: LHKDIYKHGIOMPL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity to human alpha3beta3gamma2 GABA receptor expressed in Xenopus laevis oocytes
Measurement: EC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 308.35, ALogP 1.81, HBA 6, HBD 2, PSA 106.68, QED 0.76
Compound (SMILES): Nc1c2c(nc3c(-c4cncnc4)cccc13)CN(C1CCC1)C2=O
InChIKey: PEEGZDFBOLCRFF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human alpha2beta3gamma2 GABA receptor in Sf9 membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 331.38, ALogP 2.78, HBA 5, HBD 1, PSA 85, QED 0.78
Compound (SMILES): CCCNC(=O)c1nnc2c(-c3ncccn3)c(F)ccc2c1N
InChIKey: OKKCDBHXMZEFNG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human alpha2beta3gamma2 GABA receptor in Sf9 membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 326.34, ALogP 1.95, HBA 6, HBD 2, PSA 106.68, QED 0.76
Compound (SMILES): O=C(NCc1cccs1)C(Cc1ccccc1)NS(=O)(=O)c1ccc2nsnc2c1
InChIKey: JAWWTEWTINNUOD-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human alphaVbeta3 receptor expressed in african green monkey Vero E6 cells assessed as inhibition of SNV infection in cells by immunofluorescent assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 458.59, ALogP 2.96, HBA 7, HBD 2, PSA 101.05, QED 0.42
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cc(Br)cc(Br)c1O
InChIKey: NOBGQGXPNOIMQT-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 405.47, ALogP 4.82, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): O=c1c(/C=N/Cc2ccco2)c(CSc2ccc(Cl)cc2)[nH]n1-c1nc2ccccc2s1
InChIKey: MCVUVXZGPCCVIY-DHRITJCHSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human alphaVbeta3 receptor expressed in african green monkey Vero E6 cells assessed as inhibition of SNV infection in cells by immunofluorescent assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 481, ALogP 5.93, HBA 7, HBD 1, PSA 76.18, QED 0.23
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cc(Br)cc(Br)c1O
InChIKey: HTAXJAXYMIQYCT-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 570.72, ALogP 7.58, HBA 5, HBD 2, PSA 62.22, QED 0.27
Compound (SMILES): COc1ccc(Nc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIKey: UFGGHUIRJJQBNM-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction pre-incubated for 15 mins and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 64110 nM (pChEMBL 4.190000057220459)
Descriptors: MW 312.29, ALogP 3.4, HBA 7, HBD 1, PSA 103.32, QED 0.57
Compound (SMILES): CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
InChIKey: RRZXIRBKKLTSOM-XPNPUAGNSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 873.09, ALogP 5.38, HBA 14, HBD 3, PSA 170.06, QED 0.21
Compound (SMILES): Nc1c2c(nc3c(-c4ncccn4)cccc13)CN(C1CCC1)C2=O
InChIKey: TWSTVDPXWQPIIM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity to human alpha2beta3gamma2 GABA receptor expressed in Xenopus laevis oocytes
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 331.38, ALogP 2.78, HBA 5, HBD 1, PSA 85, QED 0.78
Compound (SMILES): CCCNC(=O)c1nnc2c(-c3cncc(C(=O)N4CCC4)c3)cccc2c1N
InChIKey: ZRHJFOQMTHUEKL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity to human alpha2beta3gamma2 GABA receptor expressed in Xenopus laevis oocytes
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 390.45, ALogP 2.26, HBA 6, HBD 2, PSA 114.1, QED 0.69
Compound (SMILES): CCCNC(=O)c1nnc2c(-c3ncccn3)cccc2c1N
InChIKey: LHKDIYKHGIOMPL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity to human alpha2beta3gamma2 GABA receptor expressed in Xenopus laevis oocytes
Measurement: EC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 308.35, ALogP 1.81, HBA 6, HBD 2, PSA 106.68, QED 0.76
Compound (SMILES): Nc1c2c(nc3c(-c4cncnc4)cccc13)CN(C1CCC1)C2=O
InChIKey: PEEGZDFBOLCRFF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human alpha5beta3gamma2 GABA receptor in Sf9 membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 331.38, ALogP 2.78, HBA 5, HBD 1, PSA 85, QED 0.78
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cc(Br)cc(Br)c1O
InChIKey: NOBGQGXPNOIMQT-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding after 45 mins by spectrometric analysis
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 405.47, ALogP 4.82, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cc(Br)cc(Br)c1O
InChIKey: HTAXJAXYMIQYCT-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 570.72, ALogP 7.58, HBA 5, HBD 2, PSA 62.22, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
InChIKey: RRZXIRBKKLTSOM-XPNPUAGNSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured soluble pig heart MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 873.09, ALogP 5.38, HBA 14, HBD 3, PSA 170.06, QED 0.21
Compound (SMILES): Nc1c2c(nc3c(-c4ncccn4)cccc13)CN(C1CCC1)C2=O
InChIKey: TWSTVDPXWQPIIM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity to human alpha5beta3gamma2 GABA receptor expressed in Xenopus laevis oocytes
Measurement: EC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 331.38, ALogP 2.78, HBA 5, HBD 1, PSA 85, QED 0.78
Compound (SMILES): CCCNC(=O)c1nnc2c(-c3cncc(C(=O)N4CCC4)c3)cccc2c1N
InChIKey: ZRHJFOQMTHUEKL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Binding affinity to human alpha1beta2gamma2 GABA receptor expressed in Xenopus laevis oocytes
Measurement: EC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 390.45, ALogP 2.26, HBA 6, HBD 2, PSA 114.1, QED 0.69
Compound (SMILES): CCCNC(=O)c1nnc2c(-c3ncccn3)cccc2c1N
InChIKey: LHKDIYKHGIOMPL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity to human alpha5beta3gamma2 GABA receptor expressed in Xenopus laevis oocytes
Measurement: EC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 308.35, ALogP 1.81, HBA 6, HBD 2, PSA 106.68, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cc(Br)cc(Br)c1O
InChIKey: HTAXJAXYMIQYCT-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in native refolded rhodanese-mediated thiocyanate production by micro plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 570.72, ALogP 7.58, HBA 5, HBD 2, PSA 62.22, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
InChIKey: RRZXIRBKKLTSOM-XPNPUAGNSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 873.09, ALogP 5.38, HBA 14, HBD 3, PSA 170.06, QED 0.21
Compound (SMILES): Nc1c2c(nc3c(-c4ncccn4)cccc13)CN(C1CCC1)C2=O
InChIKey: TWSTVDPXWQPIIM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human alpha2beta3gamma2 GABA receptor in Sf9 membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 331.38, ALogP 2.78, HBA 5, HBD 1, PSA 85, QED 0.78
Compound (SMILES): CCCNC(=O)c1nnc2c(-c3cncc(C(=O)N4CCC4)c3)cccc2c1N
InChIKey: ZRHJFOQMTHUEKL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity to human alpha5beta3gamma2 GABA receptor expressed in Xenopus laevis oocytes
Measurement: EC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 390.45, ALogP 2.26, HBA 6, HBD 2, PSA 114.1, QED 0.69
Compound (SMILES): CCCNC(=O)c1nnc2c(-c3ncccn3)cccc2c1N
InChIKey: LHKDIYKHGIOMPL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human alpha2beta3gamma2 GABA receptor in Sf9 membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 308.35, ALogP 1.81, HBA 6, HBD 2, PSA 106.68, QED 0.76
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cc(Br)cc(Br)c1O
InChIKey: NOBGQGXPNOIMQT-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding after 40 to 60 mins by spectrometric analysis
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 405.47, ALogP 4.82, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cc(Br)cc(Br)c1O
InChIKey: HTAXJAXYMIQYCT-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in pig heart native refolded MDH-mediated NADH production by micro plate reader analysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 570.72, ALogP 7.58, HBA 5, HBD 2, PSA 62.22, QED 0.27
Compound (SMILES): Nc1c2c(nc3c(-c4ncccn4)cccc13)CN(C1CCC1)C2=O
InChIKey: TWSTVDPXWQPIIM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human alpha5beta3gamma2 GABA receptor in Sf9 membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 331.38, ALogP 2.78, HBA 5, HBD 1, PSA 85, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cc(Br)cc(Br)c1O
InChIKey: HTAXJAXYMIQYCT-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured rhodanese refolding by measuring reduction in thiocyanate production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 570.72, ALogP 7.58, HBA 5, HBD 2, PSA 62.22, QED 0.27
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cc(Br)cc(Br)c1O
InChIKey: HTAXJAXYMIQYCT-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 570.72, ALogP 7.58, HBA 5, HBD 2, PSA 62.22, QED 0.27
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cc(Br)cc(Br)c1O
InChIKey: HTAXJAXYMIQYCT-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 570.72, ALogP 7.58, HBA 5, HBD 2, PSA 62.22, QED 0.27
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cc(Br)cc(Br)c1O
InChIKey: HTAXJAXYMIQYCT-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cells assessed as reduction in denatured pig heart MDH ATPase activity by malachite green dye based assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 570.72, ALogP 7.58, HBA 5, HBD 2, PSA 62.22, QED 0.27
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cc(Br)cc(Br)c1O
InChIKey: HTAXJAXYMIQYCT-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding after 45 mins by spectrometric analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 570.72, ALogP 7.58, HBA 5, HBD 2, PSA 62.22, QED 0.27
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cc(Br)cc(Br)c1O
InChIKey: HTAXJAXYMIQYCT-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding after 40 to 60 mins by spectrometric analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 570.72, ALogP 7.58, HBA 5, HBD 2, PSA 62.22, QED 0.27
Compound (SMILES): Nc1c2c(nc3c(-c4ncccn4)cccc13)CN(C1CCC1)C2=O
InChIKey: TWSTVDPXWQPIIM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity to human alpha3beta3gamma2 GABA receptor expressed in Xenopus laevis oocytes
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 331.38, ALogP 2.78, HBA 5, HBD 1, PSA 85, QED 0.78
Compound (SMILES): CCCNC(=O)c1nnc2c(-c3cncc(C(=O)N4CCC4)c3)cccc2c1N
InChIKey: ZRHJFOQMTHUEKL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity to human alpha3beta3gamma2 GABA receptor expressed in Xenopus laevis oocytes
Measurement: EC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 390.45, ALogP 2.26, HBA 6, HBD 2, PSA 114.1, QED 0.69
Compound (SMILES): CCCNC(=O)c1nnc2c(-c3ncccn3)cccc2c1N
InChIKey: LHKDIYKHGIOMPL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity to human alpha3beta3gamma2 GABA receptor expressed in Xenopus laevis oocytes
Measurement: EC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 308.35, ALogP 1.81, HBA 6, HBD 2, PSA 106.68, QED 0.76
Compound (SMILES): Nc1c2c(nc3c(-c4cncnc4)cccc13)CN(C1CCC1)C2=O
InChIKey: PEEGZDFBOLCRFF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human alpha2beta3gamma2 GABA receptor in Sf9 membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 331.38, ALogP 2.78, HBA 5, HBD 1, PSA 85, QED 0.78
Compound (SMILES): CCCNC(=O)c1nnc2c(-c3ncccn3)c(F)ccc2c1N
InChIKey: OKKCDBHXMZEFNG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human alpha2beta3gamma2 GABA receptor in Sf9 membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 326.34, ALogP 1.95, HBA 6, HBD 2, PSA 106.68, QED 0.76
Compound (SMILES): Nc1c2c(nc3c(-c4ncccn4)cccc13)CN(C1CCC1)C2=O
InChIKey: TWSTVDPXWQPIIM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity to human alpha2beta3gamma2 GABA receptor expressed in Xenopus laevis oocytes
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 331.38, ALogP 2.78, HBA 5, HBD 1, PSA 85, QED 0.78
Compound (SMILES): CCCNC(=O)c1nnc2c(-c3cncc(C(=O)N4CCC4)c3)cccc2c1N
InChIKey: ZRHJFOQMTHUEKL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity to human alpha2beta3gamma2 GABA receptor expressed in Xenopus laevis oocytes
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 390.45, ALogP 2.26, HBA 6, HBD 2, PSA 114.1, QED 0.69
Compound (SMILES): CCCNC(=O)c1nnc2c(-c3ncccn3)cccc2c1N
InChIKey: LHKDIYKHGIOMPL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity to human alpha2beta3gamma2 GABA receptor expressed in Xenopus laevis oocytes
Measurement: EC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 308.35, ALogP 1.81, HBA 6, HBD 2, PSA 106.68, QED 0.76
Compound (SMILES): Nc1c2c(nc3c(-c4cncnc4)cccc13)CN(C1CCC1)C2=O
InChIKey: PEEGZDFBOLCRFF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]flunitrazepam from human alpha5beta3gamma2 GABA receptor in Sf9 membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 331.38, ALogP 2.78, HBA 5, HBD 1, PSA 85, QED 0.78
Compound (SMILES): Nc1c2c(nc3c(-c4ncccn4)cccc13)CN(C1CCC1)C2=O
InChIKey: TWSTVDPXWQPIIM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Binding affinity to human alpha5beta3gamma2 GABA receptor expressed in Xenopus laevis oocytes
Measurement: EC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 331.38, ALogP 2.78, HBA 5, HBD 1, PSA 85, QED 0.78
Compound (SMILES): CCCNC(=O)c1nnc2c(-c3cncc(C(=O)N4CCC4)c3)cccc2c1N
InChIKey: ZRHJFOQMTHUEKL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity to human alpha1beta2gamma2 GABA receptor expressed in Xenopus laevis oocytes
Measurement: EC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 390.45, ALogP 2.26, HBA 6, HBD 2, PSA 114.1, QED 0.69
Compound (SMILES): CCCNC(=O)c1nnc2c(-c3ncccn3)cccc2c1N
InChIKey: LHKDIYKHGIOMPL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Binding affinity to human alpha5beta3gamma2 GABA receptor expressed in Xenopus laevis oocytes
Measurement: EC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 308.35, ALogP 1.81, HBA 6, HBD 2, PSA 106.68, QED 0.76
Compound (SMILES): Nc1c2c(nc3c(-c4ncccn4)cccc13)CN(C1CCC1)C2=O
InChIKey: TWSTVDPXWQPIIM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human alpha2beta3gamma2 GABA receptor in Sf9 membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 331.38, ALogP 2.78, HBA 5, HBD 1, PSA 85, QED 0.78