lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: LNEPOXFFQSENCJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain cortex membranes
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 375.87, ALogP 4.43, HBA 3, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1
InChIKey: NQDJXKOVJZTUJA-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 266.3, ALogP 2.65, HBA 4, HBD 1, PSA 58.12, QED 0.86
Compound (SMILES): O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
InChIKey: KKZJGLLVHKMTCM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.49, ALogP -0.14, HBA 10, HBD 8, PSA 163.18, QED 0.14
Compound (SMILES): NCCc1ccc(O)c(O)c1
InChIKey: VYFYYTLLBUKUHU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 153.18, ALogP 0.6, HBA 3, HBD 3, PSA 66.48, QED 0.54
Compound (SMILES): O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1
InChIKey: DKGZKTPJOSAWFA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.48, ALogP 3.22, HBA 4, HBD 1, PSA 52.65, QED 0.76
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
InChIKey: TZBJGXHYKVUXJN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for the displacement [3H]PIA from Adenosine A1 receptor in rat brain membrane
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): COc1ccc2[nH]cc(CCNC(C)=O)c2c1
InChIKey: DRLFMBDRBRZALE-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-2 transfected in CHO cell membranes after 120 mins
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 232.28, ALogP 1.86, HBA 2, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: QWCRAEMEVRGPNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells incubated for 1 hr by liquid scintillation counter method
Measurement: Ki = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 385.51, ALogP 2.09, HBA 6, HBD 0, PSA 69.64, QED 0.55
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: REFJWTPEDVJJIY-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenylbutyrate as substrate assessed as formation of p-nitrophenol preincubated for 15 mins followed by substrate addition measured after 15 mins
Measurement: IC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.43
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
InChIKey: FPCCSQOGAWCVBH-UHFFFAOYSA-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 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 395.43, ALogP 2.42, HBA 5, HBD 1, PSA 75.17, QED 0.67
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: VMWNQDUVQKEIOC-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Agonist activity at rat dopamine D2short receptor expressed in CHO-K1 cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: LNEPOXFFQSENCJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 375.87, ALogP 4.43, HBA 3, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1
InChIKey: NQDJXKOVJZTUJA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 266.3, ALogP 2.65, HBA 4, HBD 1, PSA 58.12, QED 0.86
Compound (SMILES): O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
InChIKey: KKZJGLLVHKMTCM-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.49, ALogP -0.14, HBA 10, HBD 8, PSA 163.18, QED 0.14
Compound (SMILES): NCCc1ccc(O)c(O)c1
InChIKey: VYFYYTLLBUKUHU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 153.18, ALogP 0.6, HBA 3, HBD 3, PSA 66.48, QED 0.54
Compound (SMILES): O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1
InChIKey: DKGZKTPJOSAWFA-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.48, ALogP 3.22, HBA 4, HBD 1, PSA 52.65, QED 0.76
Compound (SMILES): N=C(N)c1ccc(NCC(=O)NCCCCCCC(=O)O)cc1
InChIKey: JUALDJYGGONIGC-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet glycoprotein alpha IIb beta-3 integrin in ELISA
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 320.39, ALogP 1.53, HBA 4, HBD 5, PSA 128.3, QED 0.24
Compound (SMILES): N=C(N)c1cccc(NCC(=O)NCCCCCCC(=O)O)c1
InChIKey: NICSAUCHDSCZFE-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet glycoprotein alpha IIb beta-3 integrin in ELISA
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 320.39, ALogP 1.53, HBA 4, HBD 5, PSA 128.3, QED 0.24
Compound (SMILES): CSc1ccc(-c2ccccn2)c2c1C(=O)CC(C)C2
InChIKey: RCPDOEFGDWHVCA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 283.4, ALogP 4.24, HBA 3, HBD 0, PSA 29.96, QED 0.77
Compound (SMILES): CC1CC(=O)c2c(Sc3cccs3)ccc(-c3ccccn3)c2C1
InChIKey: AOZALWRGTMILIK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 351.5, ALogP 5.73, HBA 4, HBD 0, PSA 29.96, QED 0.6
Compound (SMILES): COc1nc(CSc2ccc(-c3nccs3)c3c2C(=O)CC(C)C3)ns1
InChIKey: XBXOXHQNEMHVJF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 403.55, ALogP 4.73, HBA 8, HBD 0, PSA 64.97, QED 0.57
Compound (SMILES): CC1CC(=O)c2c(SCc3ncn(C)n3)ccc(-c3nccs3)c2C1
InChIKey: OXUTXRZFYPFZEZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 370.5, ALogP 4, HBA 7, HBD 0, PSA 60.67, QED 0.65
Compound (SMILES): CSc1ccc(-c2ccccn2)c2c1C(=O)CC(C)(C)C2
InChIKey: NRCNHRJESVKFJO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 297.42, ALogP 4.63, HBA 3, HBD 0, PSA 29.96, QED 0.76
Compound (SMILES): CCSc1ccc(-c2ccccn2)c2c1C(=O)CCC2
InChIKey: GIWBACLLMIJHCB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 283.4, ALogP 4.38, HBA 3, HBD 0, PSA 29.96, QED 0.78
Compound (SMILES): CCSc1ccc(-c2ccccn2)c2c1C(=O)CC(C)C2
InChIKey: GXYIMPYRUIKXIS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 297.42, ALogP 4.63, HBA 3, HBD 0, PSA 29.96, QED 0.77
Compound (SMILES): CCSc1ccc(-c2cnccn2)c2c1C(=O)CC(C)C2
InChIKey: LGRQUGHDTPHNOB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 298.41, ALogP 4.02, HBA 4, HBD 0, PSA 42.85, QED 0.8
Compound (SMILES): CCSc1ccc(-c2ncco2)c2c1C(=O)CC(C)C2
InChIKey: IMNDRTREIHGIIE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 287.38, ALogP 4.22, HBA 4, HBD 0, PSA 43.1, QED 0.79
Compound (SMILES): CC1CC(=O)c2c(SCc3cn[nH]n3)ccc(-c3nccs3)c2C1
InChIKey: SFQDQVWLPSONMD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 356.48, ALogP 3.99, HBA 6, HBD 1, PSA 71.53, QED 0.72
Compound (SMILES): CCSc1ccc(-c2nccs2)c2c1C(=O)CC(C)C2
InChIKey: IREBWVNSEHBJRT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 303.45, ALogP 4.69, HBA 4, HBD 0, PSA 29.96, QED 0.77
Compound (SMILES): CCSc1ccc(-c2cccc[n+]2[O-])c2c1C(=O)CC(C)C2
InChIKey: VJZVGAVVQZUCQU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 313.42, ALogP 3.86, HBA 3, HBD 0, PSA 44.01, QED 0.49
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@H]1CC(=O)N(c2cccc(NC(=O)NCc3ccccc3)c2)C1)c1cccc(F)c1
InChIKey: GRQOJSITCKHWEP-RDPSFJRHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for alphaIIb-beta3 integrin
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 518.55, ALogP 3.83, HBA 4, HBD 4, PSA 127.84, QED 0.34
Compound (SMILES): O=C(O)C[C@@H](NC(=O)[C@H]1CC(=O)N(c2cccc(NC(=O)NCc3ccccc3)c2)C1)c1cccc(F)c1
InChIKey: GRQOJSITCKHWEP-GBXCKJPGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for alphaIIb-beta3 integrin
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 518.55, ALogP 3.83, HBA 4, HBD 4, PSA 127.84, QED 0.34
Compound (SMILES): C#C[C@H](CC(=O)O)NC(=O)CNC(=O)CCCc1ccc2c(n1)NCCC2
InChIKey: PNOOUBYTEJHUQX-CQSZACIVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of a non-peptide radioligand from human recombinant alphaV-beta3 integrin
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 372.43, ALogP 0.47, HBA 5, HBD 4, PSA 120.42, QED 0.47
Compound (SMILES): C#C[C@H](CC(=O)O)NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O
InChIKey: ZNBWKHIYCLLIHV-JKSUJKDBSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of a non-peptide radioligand from human recombinant alphaV-beta3 integrin
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 398.46, ALogP 0.81, HBA 5, HBD 3, PSA 111.63, QED 0.56
Compound (SMILES): N=C(N)NCCCCC(=O)NCC(=O)NCCC(=O)O
InChIKey: IQDVLYGTXJSNER-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of a non-peptide radioligand from human recombinant alphaV-beta3 integrin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.32, ALogP -1.65, HBA 4, HBD 6, PSA 157.4, QED 0.16
Compound (SMILES): O=C(/C=C/C#Cc1cccc(NS(=O)(=O)c2ccccc2)c1)NO
InChIKey: QRPSQQUYPMFERG-LFYBBSHMSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 11272.8 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.38, ALogP 1.9, HBA 4, HBD 3, PSA 95.5, QED 0.34
Compound (SMILES): CSc1ccc(-c2ccccn2)c2c1C(=O)CC(C)C2
InChIKey: RCPDOEFGDWHVCA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 283.4, ALogP 4.24, HBA 3, HBD 0, PSA 29.96, QED 0.77
Compound (SMILES): CC1CC(=O)c2c(Sc3cccs3)ccc(-c3ccccn3)c2C1
InChIKey: AOZALWRGTMILIK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 351.5, ALogP 5.73, HBA 4, HBD 0, PSA 29.96, QED 0.6
Compound (SMILES): COc1nc(CSc2ccc(-c3nccs3)c3c2C(=O)CC(C)C3)ns1
InChIKey: XBXOXHQNEMHVJF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 403.55, ALogP 4.73, HBA 8, HBD 0, PSA 64.97, QED 0.57
Compound (SMILES): CC1CC(=O)c2c(SCc3ncn(C)n3)ccc(-c3nccs3)c2C1
InChIKey: OXUTXRZFYPFZEZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 370.5, ALogP 4, HBA 7, HBD 0, PSA 60.67, QED 0.65
Compound (SMILES): CSc1ccc(-c2ccccn2)c2c1C(=O)CC(C)(C)C2
InChIKey: NRCNHRJESVKFJO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2
Measurement: Ki = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 297.42, ALogP 4.63, HBA 3, HBD 0, PSA 29.96, QED 0.76
Compound (SMILES): CCSc1ccc(-c2ccccn2)c2c1C(=O)CCC2
InChIKey: GIWBACLLMIJHCB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 283.4, ALogP 4.38, HBA 3, HBD 0, PSA 29.96, QED 0.78
Compound (SMILES): CCSc1ccc(-c2ccccn2)c2c1C(=O)CC(C)C2
InChIKey: GXYIMPYRUIKXIS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 297.42, ALogP 4.63, HBA 3, HBD 0, PSA 29.96, QED 0.77
Compound (SMILES): CCSc1ccc(-c2cnccn2)c2c1C(=O)CC(C)C2
InChIKey: LGRQUGHDTPHNOB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 298.41, ALogP 4.02, HBA 4, HBD 0, PSA 42.85, QED 0.8
Compound (SMILES): CCSc1ccc(-c2ncco2)c2c1C(=O)CC(C)C2
InChIKey: IMNDRTREIHGIIE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 287.38, ALogP 4.22, HBA 4, HBD 0, PSA 43.1, QED 0.79
Compound (SMILES): CC1CC(=O)c2c(SCc3cn[nH]n3)ccc(-c3nccs3)c2C1
InChIKey: SFQDQVWLPSONMD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 356.48, ALogP 3.99, HBA 6, HBD 1, PSA 71.53, QED 0.72
Compound (SMILES): CCSc1ccc(-c2nccs2)c2c1C(=O)CC(C)C2
InChIKey: IREBWVNSEHBJRT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 303.45, ALogP 4.69, HBA 4, HBD 0, PSA 29.96, QED 0.77
Compound (SMILES): CCSc1ccc(-c2cccc[n+]2[O-])c2c1C(=O)CC(C)C2
InChIKey: VJZVGAVVQZUCQU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 313.42, ALogP 3.86, HBA 3, HBD 0, PSA 44.01, QED 0.49
Compound (SMILES): C#C[C@H](CC(=O)O)NC(=O)CNC(=O)CCCc1ccc2c(n1)NCCC2
InChIKey: PNOOUBYTEJHUQX-CQSZACIVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of rate of ADP-stimulated gel-filtered human platelet aggregation mediated by integrin alphaIIb beta-3 in PLAGGIN assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.43, ALogP 0.47, HBA 5, HBD 4, PSA 120.42, QED 0.47
Compound (SMILES): C#C[C@H](CC(=O)O)NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O
InChIKey: ZNBWKHIYCLLIHV-JKSUJKDBSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of rate of ADP-stimulated gel-filtered human platelet aggregation mediated by integrin alphaIIb beta-3 in PLAGGIN assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.46, ALogP 0.81, HBA 5, HBD 3, PSA 111.63, QED 0.56
Compound (SMILES): N=C(N)NCCCCC(=O)NCC(=O)NCCC(=O)O
InChIKey: IQDVLYGTXJSNER-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of rate of ADP-stimulated gel-filtered human platelet aggregation mediated by integrin alphaIIb beta-3 in PLAGGIN assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.32, ALogP -1.65, HBA 4, HBD 6, PSA 157.4, QED 0.16
Compound (SMILES): CSc1ccc(-c2ccccn2)c2c1C(=O)CC(C)C2
InChIKey: RCPDOEFGDWHVCA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-2-beta-3-gamma-2
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 283.4, ALogP 4.24, HBA 3, HBD 0, PSA 29.96, QED 0.77
Compound (SMILES): CC1CC(=O)c2c(Sc3cccs3)ccc(-c3ccccn3)c2C1
InChIKey: AOZALWRGTMILIK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-2-beta-3-gamma-2
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 351.5, ALogP 5.73, HBA 4, HBD 0, PSA 29.96, QED 0.6
Compound (SMILES): COc1nc(CSc2ccc(-c3nccs3)c3c2C(=O)CC(C)C3)ns1
InChIKey: XBXOXHQNEMHVJF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-2-beta-3-gamma-2
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 403.55, ALogP 4.73, HBA 8, HBD 0, PSA 64.97, QED 0.57
Compound (SMILES): CC1CC(=O)c2c(SCc3ncn(C)n3)ccc(-c3nccs3)c2C1
InChIKey: OXUTXRZFYPFZEZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-2-beta-3-gamma-2
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 370.5, ALogP 4, HBA 7, HBD 0, PSA 60.67, QED 0.65
Compound (SMILES): CSc1ccc(-c2ccccn2)c2c1C(=O)CC(C)(C)C2
InChIKey: NRCNHRJESVKFJO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-2-beta-3-gamma-2
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 297.42, ALogP 4.63, HBA 3, HBD 0, PSA 29.96, QED 0.76
Compound (SMILES): CCSc1ccc(-c2ccccn2)c2c1C(=O)CCC2
InChIKey: GIWBACLLMIJHCB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-2-beta-3-gamma-2
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 283.4, ALogP 4.38, HBA 3, HBD 0, PSA 29.96, QED 0.78
Compound (SMILES): CCSc1ccc(-c2ccccn2)c2c1C(=O)CC(C)C2
InChIKey: GXYIMPYRUIKXIS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-2-beta-3-gamma-2
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 297.42, ALogP 4.63, HBA 3, HBD 0, PSA 29.96, QED 0.77
Compound (SMILES): CCSc1ccc(-c2cnccn2)c2c1C(=O)CC(C)C2
InChIKey: LGRQUGHDTPHNOB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-2-beta-3-gamma-2
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 298.41, ALogP 4.02, HBA 4, HBD 0, PSA 42.85, QED 0.8
Compound (SMILES): CCSc1ccc(-c2ncco2)c2c1C(=O)CC(C)C2
InChIKey: IMNDRTREIHGIIE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-2-beta-3-gamma-2
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 287.38, ALogP 4.22, HBA 4, HBD 0, PSA 43.1, QED 0.79
Compound (SMILES): CC1CC(=O)c2c(SCc3cn[nH]n3)ccc(-c3nccs3)c2C1
InChIKey: SFQDQVWLPSONMD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-2-beta-3-gamma-2
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 356.48, ALogP 3.99, HBA 6, HBD 1, PSA 71.53, QED 0.72
Compound (SMILES): CCSc1ccc(-c2nccs2)c2c1C(=O)CC(C)C2
InChIKey: IREBWVNSEHBJRT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-2-beta-3-gamma-2
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 303.45, ALogP 4.69, HBA 4, HBD 0, PSA 29.96, QED 0.77
Compound (SMILES): CCSc1ccc(-c2cccc[n+]2[O-])c2c1C(=O)CC(C)C2
InChIKey: VJZVGAVVQZUCQU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-2-beta-3-gamma-2
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 313.42, ALogP 3.86, HBA 3, HBD 0, PSA 44.01, QED 0.49
Compound (SMILES): C[C@H](NC(=O)/C=C/c1ccccc1)c1cccc(N2CCOCC2)c1
InChIKey: QMIMHUDEVKGOTQ-DVQDXYAYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Effect on resting membrane potential in SH-SY5Y human neuroblastoma cells expressing native KCNQ channels
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 336.44, ALogP 3.41, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CSc1ccc(-c2ccccn2)c2c1C(=O)CC(C)C2
InChIKey: RCPDOEFGDWHVCA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 283.4, ALogP 4.24, HBA 3, HBD 0, PSA 29.96, QED 0.77
Compound (SMILES): CC1CC(=O)c2c(Sc3cccs3)ccc(-c3ccccn3)c2C1
InChIKey: AOZALWRGTMILIK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 351.5, ALogP 5.73, HBA 4, HBD 0, PSA 29.96, QED 0.6
Compound (SMILES): COc1nc(CSc2ccc(-c3nccs3)c3c2C(=O)CC(C)C3)ns1
InChIKey: XBXOXHQNEMHVJF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 403.55, ALogP 4.73, HBA 8, HBD 0, PSA 64.97, QED 0.57
Compound (SMILES): CC1CC(=O)c2c(SCc3ncn(C)n3)ccc(-c3nccs3)c2C1
InChIKey: OXUTXRZFYPFZEZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 370.5, ALogP 4, HBA 7, HBD 0, PSA 60.67, QED 0.65
Compound (SMILES): CSc1ccc(-c2ccccn2)c2c1C(=O)CC(C)(C)C2
InChIKey: NRCNHRJESVKFJO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 297.42, ALogP 4.63, HBA 3, HBD 0, PSA 29.96, QED 0.76
Compound (SMILES): CCSc1ccc(-c2ccccn2)c2c1C(=O)CCC2
InChIKey: GIWBACLLMIJHCB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 283.4, ALogP 4.38, HBA 3, HBD 0, PSA 29.96, QED 0.78
Compound (SMILES): CCSc1ccc(-c2ccccn2)c2c1C(=O)CC(C)C2
InChIKey: GXYIMPYRUIKXIS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 297.42, ALogP 4.63, HBA 3, HBD 0, PSA 29.96, QED 0.77
Compound (SMILES): CCSc1ccc(-c2cnccn2)c2c1C(=O)CC(C)C2
InChIKey: LGRQUGHDTPHNOB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 298.41, ALogP 4.02, HBA 4, HBD 0, PSA 42.85, QED 0.8
Compound (SMILES): CCSc1ccc(-c2ncco2)c2c1C(=O)CC(C)C2
InChIKey: IMNDRTREIHGIIE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 287.38, ALogP 4.22, HBA 4, HBD 0, PSA 43.1, QED 0.79
Compound (SMILES): CC1CC(=O)c2c(SCc3cn[nH]n3)ccc(-c3nccs3)c2C1
InChIKey: SFQDQVWLPSONMD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 356.48, ALogP 3.99, HBA 6, HBD 1, PSA 71.53, QED 0.72
Compound (SMILES): CCSc1ccc(-c2nccs2)c2c1C(=O)CC(C)C2
InChIKey: IREBWVNSEHBJRT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 303.45, ALogP 4.69, HBA 4, HBD 0, PSA 29.96, QED 0.77
Compound (SMILES): CCSc1ccc(-c2cccc[n+]2[O-])c2c1C(=O)CC(C)C2
InChIKey: VJZVGAVVQZUCQU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 313.42, ALogP 3.86, HBA 3, HBD 0, PSA 44.01, QED 0.49
Compound (SMILES): CSc1ccc(-c2ccccn2)c2c1C(=O)CC(C)C2
InChIKey: RCPDOEFGDWHVCA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 283.4, ALogP 4.24, HBA 3, HBD 0, PSA 29.96, QED 0.77
Compound (SMILES): CC1CC(=O)c2c(Sc3cccs3)ccc(-c3ccccn3)c2C1
InChIKey: AOZALWRGTMILIK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 351.5, ALogP 5.73, HBA 4, HBD 0, PSA 29.96, QED 0.6
Compound (SMILES): COc1nc(CSc2ccc(-c3nccs3)c3c2C(=O)CC(C)C3)ns1
InChIKey: XBXOXHQNEMHVJF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 403.55, ALogP 4.73, HBA 8, HBD 0, PSA 64.97, QED 0.57
Compound (SMILES): CC1CC(=O)c2c(SCc3ncn(C)n3)ccc(-c3nccs3)c2C1
InChIKey: OXUTXRZFYPFZEZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 370.5, ALogP 4, HBA 7, HBD 0, PSA 60.67, QED 0.65
Compound (SMILES): CSc1ccc(-c2ccccn2)c2c1C(=O)CC(C)(C)C2
InChIKey: NRCNHRJESVKFJO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 297.42, ALogP 4.63, HBA 3, HBD 0, PSA 29.96, QED 0.76
Compound (SMILES): CCSc1ccc(-c2ccccn2)c2c1C(=O)CCC2
InChIKey: GIWBACLLMIJHCB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 283.4, ALogP 4.38, HBA 3, HBD 0, PSA 29.96, QED 0.78
Compound (SMILES): CCSc1ccc(-c2ccccn2)c2c1C(=O)CC(C)C2
InChIKey: GXYIMPYRUIKXIS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 297.42, ALogP 4.63, HBA 3, HBD 0, PSA 29.96, QED 0.77
Compound (SMILES): CCSc1ccc(-c2cnccn2)c2c1C(=O)CC(C)C2
InChIKey: LGRQUGHDTPHNOB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 298.41, ALogP 4.02, HBA 4, HBD 0, PSA 42.85, QED 0.8
Compound (SMILES): CCSc1ccc(-c2ncco2)c2c1C(=O)CC(C)C2
InChIKey: IMNDRTREIHGIIE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 287.38, ALogP 4.22, HBA 4, HBD 0, PSA 43.1, QED 0.79
Compound (SMILES): CC1CC(=O)c2c(SCc3cn[nH]n3)ccc(-c3nccs3)c2C1
InChIKey: SFQDQVWLPSONMD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 356.48, ALogP 3.99, HBA 6, HBD 1, PSA 71.53, QED 0.72
Compound (SMILES): CCSc1ccc(-c2nccs2)c2c1C(=O)CC(C)C2
InChIKey: IREBWVNSEHBJRT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 303.45, ALogP 4.69, HBA 4, HBD 0, PSA 29.96, QED 0.77
Compound (SMILES): CCSc1ccc(-c2cccc[n+]2[O-])c2c1C(=O)CC(C)C2
InChIKey: VJZVGAVVQZUCQU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 313.42, ALogP 3.86, HBA 3, HBD 0, PSA 44.01, QED 0.49
Compound (SMILES): CSc1ccc(-c2ccccn2)c2c1C(=O)CC(C)C2
InChIKey: RCPDOEFGDWHVCA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 283.4, ALogP 4.24, HBA 3, HBD 0, PSA 29.96, QED 0.77
Compound (SMILES): CC1CC(=O)c2c(Sc3cccs3)ccc(-c3ccccn3)c2C1
InChIKey: AOZALWRGTMILIK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 351.5, ALogP 5.73, HBA 4, HBD 0, PSA 29.96, QED 0.6
Compound (SMILES): COc1nc(CSc2ccc(-c3nccs3)c3c2C(=O)CC(C)C3)ns1
InChIKey: XBXOXHQNEMHVJF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 403.55, ALogP 4.73, HBA 8, HBD 0, PSA 64.97, QED 0.57
Compound (SMILES): CC1CC(=O)c2c(SCc3ncn(C)n3)ccc(-c3nccs3)c2C1
InChIKey: OXUTXRZFYPFZEZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 370.5, ALogP 4, HBA 7, HBD 0, PSA 60.67, QED 0.65
Compound (SMILES): CSc1ccc(-c2ccccn2)c2c1C(=O)CC(C)(C)C2
InChIKey: NRCNHRJESVKFJO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2
Measurement: Ki = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 297.42, ALogP 4.63, HBA 3, HBD 0, PSA 29.96, QED 0.76
Compound (SMILES): CCSc1ccc(-c2ccccn2)c2c1C(=O)CCC2
InChIKey: GIWBACLLMIJHCB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 283.4, ALogP 4.38, HBA 3, HBD 0, PSA 29.96, QED 0.78
Compound (SMILES): CCSc1ccc(-c2ccccn2)c2c1C(=O)CC(C)C2
InChIKey: GXYIMPYRUIKXIS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 297.42, ALogP 4.63, HBA 3, HBD 0, PSA 29.96, QED 0.77
Compound (SMILES): CCSc1ccc(-c2cnccn2)c2c1C(=O)CC(C)C2
InChIKey: LGRQUGHDTPHNOB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 298.41, ALogP 4.02, HBA 4, HBD 0, PSA 42.85, QED 0.8
Compound (SMILES): CCSc1ccc(-c2ncco2)c2c1C(=O)CC(C)C2
InChIKey: IMNDRTREIHGIIE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 287.38, ALogP 4.22, HBA 4, HBD 0, PSA 43.1, QED 0.79
Compound (SMILES): CC1CC(=O)c2c(SCc3cn[nH]n3)ccc(-c3nccs3)c2C1
InChIKey: SFQDQVWLPSONMD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 356.48, ALogP 3.99, HBA 6, HBD 1, PSA 71.53, QED 0.72
Compound (SMILES): CCSc1ccc(-c2nccs2)c2c1C(=O)CC(C)C2
InChIKey: IREBWVNSEHBJRT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 303.45, ALogP 4.69, HBA 4, HBD 0, PSA 29.96, QED 0.77
Compound (SMILES): CCSc1ccc(-c2cccc[n+]2[O-])c2c1C(=O)CC(C)C2
InChIKey: VJZVGAVVQZUCQU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 313.42, ALogP 3.86, HBA 3, HBD 0, PSA 44.01, QED 0.49
Compound (SMILES): CSc1ccc(-c2ccccn2)c2c1C(=O)CC(C)C2
InChIKey: RCPDOEFGDWHVCA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-2-beta-3-gamma-2
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 283.4, ALogP 4.24, HBA 3, HBD 0, PSA 29.96, QED 0.77
Compound (SMILES): CC1CC(=O)c2c(Sc3cccs3)ccc(-c3ccccn3)c2C1
InChIKey: AOZALWRGTMILIK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-2-beta-3-gamma-2
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 351.5, ALogP 5.73, HBA 4, HBD 0, PSA 29.96, QED 0.6
Compound (SMILES): COc1nc(CSc2ccc(-c3nccs3)c3c2C(=O)CC(C)C3)ns1
InChIKey: XBXOXHQNEMHVJF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-2-beta-3-gamma-2
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 403.55, ALogP 4.73, HBA 8, HBD 0, PSA 64.97, QED 0.57
Compound (SMILES): CC1CC(=O)c2c(SCc3ncn(C)n3)ccc(-c3nccs3)c2C1
InChIKey: OXUTXRZFYPFZEZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-2-beta-3-gamma-2
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 370.5, ALogP 4, HBA 7, HBD 0, PSA 60.67, QED 0.65
Compound (SMILES): CSc1ccc(-c2ccccn2)c2c1C(=O)CC(C)(C)C2
InChIKey: NRCNHRJESVKFJO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-2-beta-3-gamma-2
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 297.42, ALogP 4.63, HBA 3, HBD 0, PSA 29.96, QED 0.76
Compound (SMILES): CCSc1ccc(-c2ccccn2)c2c1C(=O)CCC2
InChIKey: GIWBACLLMIJHCB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-2-beta-3-gamma-2
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 283.4, ALogP 4.38, HBA 3, HBD 0, PSA 29.96, QED 0.78
Compound (SMILES): CCSc1ccc(-c2ccccn2)c2c1C(=O)CC(C)C2
InChIKey: GXYIMPYRUIKXIS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-2-beta-3-gamma-2
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 297.42, ALogP 4.63, HBA 3, HBD 0, PSA 29.96, QED 0.77
Compound (SMILES): CCSc1ccc(-c2cnccn2)c2c1C(=O)CC(C)C2
InChIKey: LGRQUGHDTPHNOB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-2-beta-3-gamma-2
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 298.41, ALogP 4.02, HBA 4, HBD 0, PSA 42.85, QED 0.8
Compound (SMILES): CCSc1ccc(-c2ncco2)c2c1C(=O)CC(C)C2
InChIKey: IMNDRTREIHGIIE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-2-beta-3-gamma-2
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 287.38, ALogP 4.22, HBA 4, HBD 0, PSA 43.1, QED 0.79
Compound (SMILES): CC1CC(=O)c2c(SCc3cn[nH]n3)ccc(-c3nccs3)c2C1
InChIKey: SFQDQVWLPSONMD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-2-beta-3-gamma-2
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 356.48, ALogP 3.99, HBA 6, HBD 1, PSA 71.53, QED 0.72
Compound (SMILES): CCSc1ccc(-c2nccs2)c2c1C(=O)CC(C)C2
InChIKey: IREBWVNSEHBJRT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-2-beta-3-gamma-2
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 303.45, ALogP 4.69, HBA 4, HBD 0, PSA 29.96, QED 0.77
Compound (SMILES): CCSc1ccc(-c2cccc[n+]2[O-])c2c1C(=O)CC(C)C2
InChIKey: VJZVGAVVQZUCQU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-2-beta-3-gamma-2
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 313.42, ALogP 3.86, HBA 3, HBD 0, PSA 44.01, QED 0.49
Compound (SMILES): CSc1ccc(-c2ccccn2)c2c1C(=O)CC(C)C2
InChIKey: RCPDOEFGDWHVCA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 283.4, ALogP 4.24, HBA 3, HBD 0, PSA 29.96, QED 0.77