lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(/N=C/c2ccco2)c(=O)n(-c2ccccc2)n1C
InChIKey: ORVCQTSBQQLBLZ-GZTJUZNOSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 281.31, ALogP 2.83, HBA 5, HBD 0, PSA 52.43, QED 0.69
Compound (SMILES): O=C(OCC(F)(F)F)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(Br)ccc1-2
InChIKey: YTTJSPTYQMWSNO-LBPRGKRZSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha5beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 444.21, ALogP 3.64, HBA 5, HBD 0, PSA 64.43, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3ccccc3)ccc1-2
InChIKey: LUDMNXOOXWWZDU-FQEVSTJZSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha5beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 415.49, ALogP 4.79, HBA 5, HBD 0, PSA 64.43, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3cccs3)ccc1-2
InChIKey: OOAXMNBBGAIJCT-KRWDZBQOSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha5beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 421.52, ALogP 4.85, HBA 6, HBD 0, PSA 64.43, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3ccco3)ccc1-2
InChIKey: WAPAOOACIDZLKD-KRWDZBQOSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha5beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 405.45, ALogP 4.38, HBA 6, HBD 0, PSA 77.57, QED 0.59
Compound (SMILES): C=Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: YIIKQLCKNDAHHQ-INIZCTEOSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha5beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 365.43, ALogP 3.76, HBA 5, HBD 0, PSA 64.43, QED 0.76
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: KNZNHUNBVIKNJP-INIZCTEOSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha5beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 363.42, ALogP 3.1, HBA 5, HBD 0, PSA 64.43, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: FCBAIIQUIRAZRU-IBGZPJMESA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha5beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 435.6
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(Br)ccc1-2
InChIKey: GTRFGCMGMHCDPF-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha5beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 418.29, ALogP 3.88, HBA 5, HBD 0, PSA 64.43, QED 0.66
Compound (SMILES): C[Si](C)(C)C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OCC(F)(F)F)ncn1-2
InChIKey: RRHVEVXCJTVPTQ-KRWDZBQOSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha5beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 461.52
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)c1cc(Cl)ccc1O
InChIKey: ZIQVOGGFHZSARK-GQCTYLIASA-N
Target: Tubulin alpha 4a (SINGLE PROTEIN), Ovis aries
UniProt: C5ISA2
Assay: Inhibition of Ovis aries (sheep) brain tubulin polymerization assessed as microtubule assembly after 15 min by measuring turbidity based spectroscopic analysis
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 293.15, ALogP 4.6, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)c1cc(Cl)ccc1O
InChIKey: TTWITESQDJUURJ-XVNBXDOJSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 293.15, ALogP 4.6, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): C[N+](C)(C)C[C@H]1CO[C@H](C(c2ccccc2)c2ccccc2)O1.[I-]
InChIKey: QQVODEDJDRXHCO-MKSBGGEFSA-M
Target: Muscarinic receptor 2 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH27
Assay: Antagonist activity at Cavia porcellus (guinea pig) left atria M2 receptor after 2 hr
Measurement: Kd = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 312.43, ALogP 3.27, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): COc1ccc(C2OC(=O)C(O)=C2I)cc1OC
InChIKey: BYZVKXIQVXRFPS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclinB (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.12, ALogP 2.51, HBA 5, HBD 1, PSA 64.99, QED 0.66
Compound (SMILES): C[C@H]1O[C@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: OXGUCUVFOIWWQJ-JHPRLSDPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins at room temperature/6 hrs at 4 deg C by stopped-flow CO2 hydration assay
Measurement: Ki = 6367.7 nM (pChEMBL 5.199999809265137)
Descriptors: MW 448.38, ALogP 0.49, HBA 11, HBD 7, PSA 190.28, QED 0.28
Compound (SMILES): CCC1/C(=N\O)CC(c2ccco2)NC1c1ccco1
InChIKey: RJPIWROLZXALRW-BOPFTXTBSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 274.32, ALogP 3.5, HBA 5, HBD 2, PSA 70.9, QED 0.66
Compound (SMILES): CCOC(=O)S(=O)(=O)Oc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
InChIKey: CMGAUMQGUMDUGO-VGSWGCGISA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at Homo sapiens (human) beta2 adrenoreceptor
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 607.73, ALogP 4.15, HBA 10, HBD 4, PSA 163.89, QED 0.14
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccc(N)c2)c1
InChIKey: DJQIFFIREHYQCT-OSPHWJPCSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at Homo sapiens (human) beta2 adrenoreceptor
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 558.68, ALogP 3.14, HBA 8, HBD 5, PSA 163.61, QED 0.14
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: NMACOKKNLCJGHY-KOSHJBKYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at Homo sapiens (human) beta2 adrenoreceptor
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 543.67, ALogP 3.56, HBA 7, HBD 4, PSA 137.59, QED 0.21
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1ccc(C(=O)Nc2ccccc2)cc1
InChIKey: IQESKMUIWATIEL-KOSHJBKYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at Homo sapiens (human) beta2 adrenoreceptor
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 507.61, ALogP 4.01, HBA 6, HBD 4, PSA 120.52, QED 0.24
Compound (SMILES): COc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)cn(Cc3ccccc3)c12
InChIKey: WDBAGEJAANHUNF-DFHRPNOPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at Homo sapiens (human) beta2 adrenoreceptor
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 575.76, ALogP 5.81, HBA 7, HBD 3, PSA 92.59, QED 0.17
Compound (SMILES): C[C@H](Cc1cn2c3c(cccc13)OCCC2)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
InChIKey: DJZVSBVUKXNTNL-JPYJTQIMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at Homo sapiens (human) beta2 adrenoreceptor
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 511.67, ALogP 4.54, HBA 7, HBD 3, PSA 92.59, QED 0.31
Compound (SMILES): CCN(CC)C(=O)COc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
InChIKey: ABZONQSYSVGCDW-NLFFAJNJSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at Homo sapiens (human) beta2 adrenoreceptor
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 584.76, ALogP 4.53, HBA 7, HBD 4, PSA 123.76, QED 0.17
Compound (SMILES): COC[C@H]1O[C@@H](n2cnc3c(Nc4ccc(O)c(F)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JMYZRVLKUGNGNJ-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at Homo sapiens (human) adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 391.36, ALogP 0.68, HBA 10, HBD 4, PSA 134.78, QED 0.46
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CF)O[C@H]1n1cnc2c(NC3CCOCC3)ncnc21
InChIKey: LESLGDYUXNSVSS-SDBHATRESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at Homo sapiens (human) adenosine A2a receptor expressed in CHO cells
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 353.35, ALogP 0.01, HBA 9, HBD 3, PSA 114.55, QED 0.7
Compound (SMILES): Br.CS(=O)(=O)Nc1c(O)ccc2c1CCCC2C1=NCCN1
InChIKey: LRFLWCZMTGTUEP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to Rattus norvegicus (rat) alpha1D adrenoreceptor by radioligand displacement assay
Measurement: Ki = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 309.39, ALogP 1.19, HBA 5, HBD 3, PSA 90.79, QED 0.73
Compound (SMILES): CCS(=O)(=O)Nc1c(O)ccc2c1CCCC2C1=NCCN1
InChIKey: LHLHERBXLSFPSR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha1A adrenoreceptor in Rattus norvegicus (rat) submaxillary gland by radioligand displacement assay
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 323.42, ALogP 1.58, HBA 5, HBD 3, PSA 90.79, QED 0.73
Compound (SMILES): CCCS(=O)(=O)Nc1c(O)ccc2c1CCCC2C1=NCCN1
InChIKey: JFKICRWUTXILFU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha1A adrenoreceptor in Rattus norvegicus (rat) submaxillary gland by radioligand displacement assay
Measurement: Ki = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 337.44, ALogP 1.97, HBA 5, HBD 3, PSA 90.79, QED 0.72
Compound (SMILES): O=S(=O)(Nc1c(O)ccc2c1CCCC2C1=NCCN1)C(F)(F)F
InChIKey: MSFPOPRWJNALHO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha1A adrenoreceptor in Rattus norvegicus (rat) submaxillary gland by radioligand displacement assay
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 363.36, ALogP 2.08, HBA 5, HBD 3, PSA 90.79, QED 0.72
Compound (SMILES): O=S(=O)(Nc1c(O)ccc2c1CCCC2C1=NCCN1)c1ccccc1
InChIKey: OISWPUOQBBLOJT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha1A adrenoreceptor in Rattus norvegicus (rat) submaxillary gland by radioligand displacement assay
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 371.46, ALogP 2.61, HBA 5, HBD 3, PSA 90.79, QED 0.72
Compound (SMILES): COC(=O)Nc1c(O)ccc2c1CCCC2C1=NCCN1
InChIKey: SKIFWSIWIPBYDH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha1A adrenoreceptor in Rattus norvegicus (rat) submaxillary gland by radioligand displacement assay
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 289.34, ALogP 1.99, HBA 5, HBD 3, PSA 82.95, QED 0.73
Compound (SMILES): NC(=O)Nc1c(O)ccc2c1CCCC2C1=NCCN1
InChIKey: APLBXNTUJJLJDD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha1A adrenoreceptor in Rattus norvegicus (rat) submaxillary gland by radioligand displacement assay
Measurement: Ki = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 274.32, ALogP 1.3, HBA 4, HBD 4, PSA 99.74, QED 0.61
Compound (SMILES): COc1ccc2c(c1NS(C)(=O)=O)CCCC2C1=NCCN1
InChIKey: FFEGDIRNHJDART-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha1A adrenoreceptor in Rattus norvegicus (rat) submaxillary gland by radioligand displacement assay
Measurement: Ki = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 323.42, ALogP 1.49, HBA 5, HBD 2, PSA 79.79, QED 0.88
Compound (SMILES): CN(c1c(O)ccc2c1CCCC2C1=NCCN1)S(C)(=O)=O
InChIKey: IQEFAMIOKAKDBC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha1A adrenoreceptor in Rattus norvegicus (rat) submaxillary gland by radioligand displacement assay
Measurement: Ki = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 323.42, ALogP 1.21, HBA 5, HBD 2, PSA 82, QED 0.88
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1CCC[C@H]2c1c[nH]cn1
InChIKey: DWUSTUPZNLOYSI-CYBMUJFWSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to Rattus norvegicus (rat) alpha1D adrenoreceptor by radioligand displacement assay
Measurement: Ki = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 305.4, ALogP 2.64, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): COc1cc(C)ccc1S(=O)(=O)NC(=O)[C@@H](c1ccc2c(c1)OCO2)c1cn(C)c2cc(C(=O)O)ccc12
InChIKey: RXNZJEAMURXNLG-VWLOTQADSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from Homo sapiens (human) ETA receptor expressed in CHO cells
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 536.56, ALogP 3.56, HBA 8, HBD 2, PSA 133.16, QED 0.37
Compound (SMILES): COc1cc(C)ccc1S(=O)(=O)NC(=O)[C@@H](c1ccc2c(c1)OCO2)c1cn(C)c2cc(CO)ccc12
InChIKey: PGAMLYVKCIXYNX-SANMLTNESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from Homo sapiens (human) ETA receptor expressed in CHO cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 522.58, ALogP 3.35, HBA 8, HBD 2, PSA 116.09, QED 0.38
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1OCC(O)CN1CCN(c2ccccc2)CC1
InChIKey: GHDNAOMLMMZWQC-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]CGP12177 from beta1 adrenoreceptor in Rattus norvegicus (rat) cerebral cortex by liquid scintillation counting
Measurement: Ki = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 397.48, ALogP 0.91, HBA 6, HBD 1, PSA 73.32, QED 0.57
Compound (SMILES): CC(/C=C/c1ccccc1)=N/O
InChIKey: OGVPVEBIPIJKEJ-OHFYBLQUSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 161.2, ALogP 2.55, HBA 2, HBD 1, PSA 32.59, QED 0.4
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)[C@H]4CCCC[C@@H]43)nc(N)c2cc1OC
InChIKey: XBRXTUGRUXGBPX-IRXDYDNUSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha1A adrenoreceptor in Rattus norvegicus (rat) CEC-treated hippocampus
Measurement: Ki = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 437.5, ALogP 3.1, HBA 8, HBD 1, PSA 106.95, QED 0.66
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccc(Br)o4)[C@H]4CCCC[C@@H]43)nc(N)c2cc1OC.Cl
InChIKey: FRGDMYZRAPGDCP-MOGJOVFKSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from Homo sapiens (human) alpha1B adrenergic receptor
Measurement: Ki = 0.309 nM (pChEMBL 9.510000228881836)
Descriptors: MW 516.4, ALogP 3.86, HBA 8, HBD 1, PSA 106.95, QED 0.56
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccc(C)o4)[C@H]4CCCC[C@@H]43)nc(N)c2cc1OC.Cl
InChIKey: LHQZAGFDSDUQIS-APTPAJQOSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from Homo sapiens (human) alpha1B adrenergic receptor
Measurement: Ki = 0.871 nM (pChEMBL 9.0600004196167)
Descriptors: MW 451.53, ALogP 3.4, HBA 8, HBD 1, PSA 106.95, QED 0.64
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)[C@H]3CCCC[C@@H]32)o1.Cl
InChIKey: JYZGMCKAPNYCEI-QJHJCNPRSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from Homo sapiens (human) alpha1D adrenergic receptor
Measurement: Ki = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 467.53, ALogP 3.1, HBA 9, HBD 1, PSA 116.18, QED 0.6
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccc(C(C)=O)o4)[C@H]4CCCC[C@@H]43)nc(N)c2cc1OC.Cl
InChIKey: OPWUDKHNJTZQCL-APTPAJQOSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from Homo sapiens (human) alpha1B adrenergic receptor
Measurement: Ki = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 479.54, ALogP 3.3, HBA 9, HBD 1, PSA 124.02, QED 0.55
Compound (SMILES): O=C(OCC(F)(F)F)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3ccccc3)ccc1-2
InChIKey: GZFUZKBKBLJQLQ-SFHVURJKSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha4beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki > 333 nM (pChEMBL 6.478000164031982)
Descriptors: MW 441.41, ALogP 4.55, HBA 5, HBD 0, PSA 64.43, QED 0.56
Compound (SMILES): O=C(OCC(F)(F)F)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3ccco3)ccc1-2
InChIKey: GQIVRYNNTCEOBX-HNNXBMFYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha4beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 431.37, ALogP 4.14, HBA 6, HBD 0, PSA 77.57, QED 0.58
Compound (SMILES): O=C(OCC(F)(F)F)c1ncn2c1[C@@H]1CCCN1C(=O)c1ccccc1-2
InChIKey: CRYMDEDOGKKRIT-LBPRGKRZSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha4beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki > 333 nM (pChEMBL 6.478000164031982)
Descriptors: MW 365.31, ALogP 2.88, HBA 5, HBD 0, PSA 64.43, QED 0.77
Compound (SMILES): C=Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OCC(F)(F)F)ncn1-2
InChIKey: DLEWDNHPWLPKDJ-AWEZNQCLSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha4beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 391.35, ALogP 3.53, HBA 5, HBD 0, PSA 64.43, QED 0.75
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OCC(F)(F)F)ncn1-2
InChIKey: HARMZUHRUKGCNG-AWEZNQCLSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha4beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 389.33, ALogP 2.86, HBA 5, HBD 0, PSA 64.43, QED 0.59
Compound (SMILES): O=C1CC(c2ccccc2)Cc2[nH]c(=O)c(S(=O)(=O)c3ccccc3)cc21
InChIKey: MJAGRLIEJNEITD-UHFFFAOYSA-N
Target: Uncharacterized protein (SINGLE PROTEIN), Bos taurus
UniProt: E1BKU0
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in Bos taurus (bovine) cortical membrane
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 379.44, ALogP 3.12, HBA 4, HBD 1, PSA 84.07, QED 0.76
Compound (SMILES): CC(C)(C)C(=O)c1cc2c([nH]c1=O)CC(c1ccccc1)CC2=O
InChIKey: UAWCCUPYYLZMFD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Bos taurus (bovine) cortical membrane
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 323.39, ALogP 3.52, HBA 3, HBD 1, PSA 67, QED 0.86
Compound (SMILES): Cc1c(/N=C/c2ccco2)c(=O)n(-c2ccccc2)n1C
InChIKey: ORVCQTSBQQLBLZ-GZTJUZNOSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 281.31, ALogP 2.83, HBA 5, HBD 0, PSA 52.43, QED 0.69
Compound (SMILES): O=C(OCC(F)(F)F)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(Br)ccc1-2
InChIKey: YTTJSPTYQMWSNO-LBPRGKRZSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha4beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 444.21, ALogP 3.64, HBA 5, HBD 0, PSA 64.43, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3ccccc3)ccc1-2
InChIKey: LUDMNXOOXWWZDU-FQEVSTJZSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha4beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 415.49, ALogP 4.79, HBA 5, HBD 0, PSA 64.43, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3cccs3)ccc1-2
InChIKey: OOAXMNBBGAIJCT-KRWDZBQOSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha4beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 421.52, ALogP 4.85, HBA 6, HBD 0, PSA 64.43, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3ccco3)ccc1-2
InChIKey: WAPAOOACIDZLKD-KRWDZBQOSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha4beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 405.45, ALogP 4.38, HBA 6, HBD 0, PSA 77.57, QED 0.59
Compound (SMILES): C=Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: YIIKQLCKNDAHHQ-INIZCTEOSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha4beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 365.43, ALogP 3.76, HBA 5, HBD 0, PSA 64.43, QED 0.76
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: KNZNHUNBVIKNJP-INIZCTEOSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha4beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 363.42, ALogP 3.1, HBA 5, HBD 0, PSA 64.43, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: FCBAIIQUIRAZRU-IBGZPJMESA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha4beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 435.6
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(Br)ccc1-2
InChIKey: GTRFGCMGMHCDPF-AWEZNQCLSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha4beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 418.29, ALogP 3.88, HBA 5, HBD 0, PSA 64.43, QED 0.66
Compound (SMILES): C[Si](C)(C)C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OCC(F)(F)F)ncn1-2
InChIKey: RRHVEVXCJTVPTQ-KRWDZBQOSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha4beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki > 333 nM (pChEMBL 6.478000164031982)
Descriptors: MW 461.52
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)c1cc(Cl)ccc1O
InChIKey: ZIQVOGGFHZSARK-GQCTYLIASA-N
Target: Tubulin alpha 4a (SINGLE PROTEIN), Ovis aries
UniProt: C5ISA2
Assay: Binding affinity to Ovis aries (sheep) brain tubulin assessed as intrinsic tryptophan fluorescence after 30 min by fluorescence spectroscopic analysis
Measurement: Kd = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 293.15, ALogP 4.6, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): COc1ccc(C2OC(=O)C(O)=C2I)cc1OC
InChIKey: BYZVKXIQVXRFPS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.12, ALogP 2.51, HBA 5, HBD 1, PSA 64.99, QED 0.66
Compound (SMILES): C[C@H]1O[C@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: OXGUCUVFOIWWQJ-JHPRLSDPSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins at room temperature/6 hrs at 4 deg C by stopped-flow CO2 hydration assay
Measurement: Ki = 67.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 448.38, ALogP 0.49, HBA 11, HBD 7, PSA 190.28, QED 0.28
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CF)O[C@H]1n1cnc2c(NC3CCOCC3)ncnc21
InChIKey: LESLGDYUXNSVSS-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at Homo sapiens (human) adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 353.35, ALogP 0.01, HBA 9, HBD 3, PSA 114.55, QED 0.7
Compound (SMILES): Br.CS(=O)(=O)Nc1c(O)ccc2c1CCCC2C1=NCCN1
InChIKey: LRFLWCZMTGTUEP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Binding affinity to Cricetinae (hamster) alpha1B adrenoreceptor by radioligand displacement assay
Measurement: Ki = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 309.39, ALogP 1.19, HBA 5, HBD 3, PSA 90.79, QED 0.73
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1CCC[C@H]2c1c[nH]cn1
InChIKey: DWUSTUPZNLOYSI-CYBMUJFWSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Binding affinity to Cricetinae (hamster) alpha1B adrenoreceptor by radioligand displacement assay
Measurement: Ki = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 305.4, ALogP 2.64, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): COc1cc(C)ccc1S(=O)(=O)NC(=O)[C@@H](c1ccc2c(c1)OCO2)c1cn(C)c2cc(C(=O)O)ccc12
InChIKey: RXNZJEAMURXNLG-VWLOTQADSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from Homo sapiens (human) ETA receptor expressed in CHO cells
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 536.56, ALogP 3.56, HBA 8, HBD 2, PSA 133.16, QED 0.37
Compound (SMILES): COc1cc(C)ccc1S(=O)(=O)NC(=O)[C@@H](c1ccc2c(c1)OCO2)c1cn(C)c2cc(CO)ccc12
InChIKey: PGAMLYVKCIXYNX-SANMLTNESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [I125]ET1 from Homo sapiens (human) ETA receptor expressed in CHO cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 522.58, ALogP 3.35, HBA 8, HBD 2, PSA 116.09, QED 0.38
Compound (SMILES): CC(/C=C/c1ccccc1)=N/O
InChIKey: OGVPVEBIPIJKEJ-OHFYBLQUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 161.2, ALogP 2.55, HBA 2, HBD 1, PSA 32.59, QED 0.4
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)[C@H]4CCCC[C@@H]43)nc(N)c2cc1OC
InChIKey: XBRXTUGRUXGBPX-IRXDYDNUSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Binding affinity to alpha1B adrenoreceptor in Rattus norvegicus (rat) liver
Measurement: Ki = 0.2089 nM (pChEMBL 9.680000305175781)
Descriptors: MW 437.5, ALogP 3.1, HBA 8, HBD 1, PSA 106.95, QED 0.66
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccc(Br)o4)[C@H]4CCCC[C@@H]43)nc(N)c2cc1OC.Cl
InChIKey: FRGDMYZRAPGDCP-MOGJOVFKSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from Homo sapiens (human) alpha1A adrenergic receptor
Measurement: Ki = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 516.4, ALogP 3.86, HBA 8, HBD 1, PSA 106.95, QED 0.56
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccc(C)o4)[C@H]4CCCC[C@@H]43)nc(N)c2cc1OC.Cl
InChIKey: LHQZAGFDSDUQIS-APTPAJQOSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from Homo sapiens (human) alpha1A adrenergic receptor
Measurement: Ki = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 451.53, ALogP 3.4, HBA 8, HBD 1, PSA 106.95, QED 0.64
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)[C@H]3CCCC[C@@H]32)o1.Cl
InChIKey: JYZGMCKAPNYCEI-QJHJCNPRSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from Homo sapiens (human) alpha1B adrenergic receptor
Measurement: Ki = 0.871 nM (pChEMBL 9.0600004196167)
Descriptors: MW 467.53, ALogP 3.1, HBA 9, HBD 1, PSA 116.18, QED 0.6
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccc(C(C)=O)o4)[C@H]4CCCC[C@@H]43)nc(N)c2cc1OC.Cl
InChIKey: OPWUDKHNJTZQCL-APTPAJQOSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from Homo sapiens (human) alpha1A adrenergic receptor
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 479.54, ALogP 3.3, HBA 9, HBD 1, PSA 124.02, QED 0.55
Compound (SMILES): O=C(OCC(F)(F)F)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3ccccc3)ccc1-2
InChIKey: GZFUZKBKBLJQLQ-SFHVURJKSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha3beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki > 333 nM (pChEMBL 6.478000164031982)
Descriptors: MW 441.41, ALogP 4.55, HBA 5, HBD 0, PSA 64.43, QED 0.56
Compound (SMILES): O=C(OCC(F)(F)F)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3ccco3)ccc1-2
InChIKey: GQIVRYNNTCEOBX-HNNXBMFYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha3beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 431.37, ALogP 4.14, HBA 6, HBD 0, PSA 77.57, QED 0.58
Compound (SMILES): O=C(OCC(F)(F)F)c1ncn2c1[C@@H]1CCCN1C(=O)c1ccccc1-2
InChIKey: CRYMDEDOGKKRIT-LBPRGKRZSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha3beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 365.31, ALogP 2.88, HBA 5, HBD 0, PSA 64.43, QED 0.77
Compound (SMILES): C=Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OCC(F)(F)F)ncn1-2
InChIKey: DLEWDNHPWLPKDJ-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha3beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 391.35, ALogP 3.53, HBA 5, HBD 0, PSA 64.43, QED 0.75
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OCC(F)(F)F)ncn1-2
InChIKey: HARMZUHRUKGCNG-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha3beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 389.33, ALogP 2.86, HBA 5, HBD 0, PSA 64.43, QED 0.59
Compound (SMILES): O=C1CC(c2ccccc2)Cc2[nH]c(=O)c(S(=O)(=O)c3ccccc3)cc21
InChIKey: MJAGRLIEJNEITD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Bos taurus (bovine) cortical membrane
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 379.44, ALogP 3.12, HBA 4, HBD 1, PSA 84.07, QED 0.76
Compound (SMILES): Cc1c(/N=C/c2ccco2)c(=O)n(-c2ccccc2)n1C
InChIKey: ORVCQTSBQQLBLZ-GZTJUZNOSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 281.31, ALogP 2.83, HBA 5, HBD 0, PSA 52.43, QED 0.69
Compound (SMILES): O=C(OCC(F)(F)F)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(Br)ccc1-2
InChIKey: YTTJSPTYQMWSNO-LBPRGKRZSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha3beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 444.21, ALogP 3.64, HBA 5, HBD 0, PSA 64.43, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3ccccc3)ccc1-2
InChIKey: LUDMNXOOXWWZDU-FQEVSTJZSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha3beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 415.49, ALogP 4.79, HBA 5, HBD 0, PSA 64.43, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3cccs3)ccc1-2
InChIKey: OOAXMNBBGAIJCT-KRWDZBQOSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha3beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 421.52, ALogP 4.85, HBA 6, HBD 0, PSA 64.43, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3ccco3)ccc1-2
InChIKey: WAPAOOACIDZLKD-KRWDZBQOSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha3beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 405.45, ALogP 4.38, HBA 6, HBD 0, PSA 77.57, QED 0.59
Compound (SMILES): C=Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: YIIKQLCKNDAHHQ-INIZCTEOSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha3beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 365.43, ALogP 3.76, HBA 5, HBD 0, PSA 64.43, QED 0.76
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: KNZNHUNBVIKNJP-INIZCTEOSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha3beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki > 333 nM (pChEMBL 6.478000164031982)
Descriptors: MW 363.42, ALogP 3.1, HBA 5, HBD 0, PSA 64.43, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: FCBAIIQUIRAZRU-IBGZPJMESA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha3beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki > 333 nM (pChEMBL 6.478000164031982)
Descriptors: MW 435.6
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(Br)ccc1-2
InChIKey: GTRFGCMGMHCDPF-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha3beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 418.29, ALogP 3.88, HBA 5, HBD 0, PSA 64.43, QED 0.66
Compound (SMILES): C[Si](C)(C)C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OCC(F)(F)F)ncn1-2
InChIKey: RRHVEVXCJTVPTQ-KRWDZBQOSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha3beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki > 333 nM (pChEMBL 6.478000164031982)
Descriptors: MW 461.52
Compound (SMILES): C[C@H]1O[C@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: OXGUCUVFOIWWQJ-JHPRLSDPSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins at room temperature/6 hrs at 4 deg C by stopped-flow CO2 hydration assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 448.38, ALogP 0.49, HBA 11, HBD 7, PSA 190.28, QED 0.28
Compound (SMILES): Br.CS(=O)(=O)Nc1c(O)ccc2c1CCCC2C1=NCCN1
InChIKey: LRFLWCZMTGTUEP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha1A adrenoreceptor in Rattus norvegicus (rat) submaxillary gland by radioligand displacement assay
Measurement: Ki = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 309.39, ALogP 1.19, HBA 5, HBD 3, PSA 90.79, QED 0.73
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1CCC[C@H]2c1c[nH]cn1
InChIKey: DWUSTUPZNLOYSI-CYBMUJFWSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha1A adrenoreceptor in Rattus norvegicus (rat) submaxillary gland by radioligand displacement assay
Measurement: Ki = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 305.4, ALogP 2.64, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)[C@H]4CCCC[C@@H]43)nc(N)c2cc1OC
InChIKey: XBRXTUGRUXGBPX-IRXDYDNUSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to alpha1B adrenoreceptor (unknown origin) by radioligand binding assay
Measurement: Ki = 0.6918 nM (pChEMBL 9.15999984741211)
Descriptors: MW 437.5, ALogP 3.1, HBA 8, HBD 1, PSA 106.95, QED 0.66
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)[C@H]3CCCC[C@@H]32)o1.Cl
InChIKey: JYZGMCKAPNYCEI-QJHJCNPRSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from Homo sapiens (human) alpha1A adrenergic receptor
Measurement: Ki = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 467.53, ALogP 3.1, HBA 9, HBD 1, PSA 116.18, QED 0.6
Compound (SMILES): O=C(OCC(F)(F)F)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3ccccc3)ccc1-2
InChIKey: GZFUZKBKBLJQLQ-SFHVURJKSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha2beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki > 333 nM (pChEMBL 6.478000164031982)
Descriptors: MW 441.41, ALogP 4.55, HBA 5, HBD 0, PSA 64.43, QED 0.56
Compound (SMILES): O=C(OCC(F)(F)F)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3ccco3)ccc1-2
InChIKey: GQIVRYNNTCEOBX-HNNXBMFYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha2beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 431.37, ALogP 4.14, HBA 6, HBD 0, PSA 77.57, QED 0.58
Compound (SMILES): O=C(OCC(F)(F)F)c1ncn2c1[C@@H]1CCCN1C(=O)c1ccccc1-2
InChIKey: CRYMDEDOGKKRIT-LBPRGKRZSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha2beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 365.31, ALogP 2.88, HBA 5, HBD 0, PSA 64.43, QED 0.77
Compound (SMILES): C=Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OCC(F)(F)F)ncn1-2
InChIKey: DLEWDNHPWLPKDJ-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha2beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 391.35, ALogP 3.53, HBA 5, HBD 0, PSA 64.43, QED 0.75
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OCC(F)(F)F)ncn1-2
InChIKey: HARMZUHRUKGCNG-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha2beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 389.33, ALogP 2.86, HBA 5, HBD 0, PSA 64.43, QED 0.59
Compound (SMILES): O=C(OCC(F)(F)F)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(Br)ccc1-2
InChIKey: YTTJSPTYQMWSNO-LBPRGKRZSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha2beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki > 333 nM (pChEMBL 6.478000164031982)
Descriptors: MW 444.21, ALogP 3.64, HBA 5, HBD 0, PSA 64.43, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3ccccc3)ccc1-2
InChIKey: LUDMNXOOXWWZDU-FQEVSTJZSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha2beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 415.49, ALogP 4.79, HBA 5, HBD 0, PSA 64.43, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3cccs3)ccc1-2
InChIKey: OOAXMNBBGAIJCT-KRWDZBQOSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha2beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 421.52, ALogP 4.85, HBA 6, HBD 0, PSA 64.43, QED 0.56