lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN(C)CC1
InChIKey: ZINLARKOVIPOJW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Compound was tested for its binding affinity against human cloned 5-hydroxytryptamine 7 receptor in HEK 293 cells using [3H]5-CT
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 466.03, ALogP 4.42, HBA 6, HBD 1, PSA 61.88, QED 0.6
Compound (SMILES): COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN2CCC[C@H]2C1
InChIKey: DVALOPXWVWHIHY-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: The compound was tested for the binding affinity towards human cloned 5-hydroxytryptamine 7 receptor in HEK293 cells, using [3H]5-CT as radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 492.07, ALogP 4.96, HBA 6, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H]3C[C@@]12CC[C@]3(O)CO
InChIKey: NOFOAYPPHIUXJR-APNQCZIXSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P04293
Assay: Inhibition of herpes simplex virus type 1 DNA polymerase (95 uL) activity in a solution containing 6.4 mM HEPES (pH 7.5), incubation for 12 minutes at 26 degrees C
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 338.49, ALogP 2.09, HBA 4, HBD 4, PSA 80.92, QED 0.62
Compound (SMILES): O=C(O)CC/C=C\C[C@@H]1CO[C@H](c2ccccc2Cl)O[C@@H]1c1ccccc1O
InChIKey: WHUIENZXNGAHQI-GKZDNZBASA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Compound was tested for thromboxane TXA2 synthase inhibitory activity using human platelet
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.87, ALogP 5.26, HBA 4, HBD 2, PSA 75.99, QED 0.62
Compound (SMILES): O=C1/C(=C/c2cccc([N+](=O)[O-])c2)CCc2ccccc21
InChIKey: AWXLDILHUGGCBX-GXDHUFHOSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 11240 nM (pChEMBL 4.949999809265137)
Descriptors: MW 279.3, ALogP 3.81, HBA 3, HBD 0, PSA 60.21, QED 0.48
Compound (SMILES): COc1cccc(/C=C2\CCc3ccccc3C2=O)c1
InChIKey: BFLYDBJQMZPJGI-RVDMUPIBSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 264.32, ALogP 3.91, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): COc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1OC
InChIKey: JQSAYKKFZOSZGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 468.54, ALogP 4.9, HBA 5, HBD 0, PSA 34.17, QED 0.47
Compound (SMILES): CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12
InChIKey: RQTOOFIXOKYGAN-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.35, ALogP 2.48, HBA 6, HBD 2, PSA 126.81, QED 0.66
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1
InChIKey: QMNFFXRFOJIOKZ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity was evaluated as inhibition of mutant (C59R + S108N) Plasmodium falciparum DHFR-TS.
Measurement: Ki = 82.1 nM (pChEMBL 7.090000152587891)
Descriptors: MW 251.72, ALogP 1.53, HBA 5, HBD 2, PSA 80, QED 0.79
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC
InChIKey: LSPANGZZENHZNJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR in presence of 1 uM ATP
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 360.21, ALogP 4.15, HBA 5, HBD 1, PSA 56.27, QED 0.76
Compound (SMILES): Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1
InChIKey: KQOXLKOJHVFTRN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Time dependent inhibition of CYP2C19
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 381.35, ALogP 4.68, HBA 6, HBD 0, PSA 74.18, QED 0.58
Compound (SMILES): CCCN(c1ccncc1)n1ccc2ccccc21
InChIKey: OTPPJICEBWOCKD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibitory activity against [3H]DHM binding to mu opioid receptor in rat whole brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 251.33, ALogP 3.72, HBA 3, HBD 0, PSA 21.06, QED 0.7
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: UYIFTLBWAOGQBI-BZDYCCQFSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 376.5, ALogP 5.12, HBA 3, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): NS(=O)(=O)Cc1noc2ccccc12
InChIKey: UBQNRHZMVUUOMG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of truncated human cloned membrane-associated carbonic anhydrase 4 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8590 nM (pChEMBL 5.070000171661377)
Descriptors: MW 212.23, ALogP 0.62, HBA 4, HBD 1, PSA 86.19, QED 0.79
Compound (SMILES): Fc1ccc(C(OCCN2CCN(C/C=C/c3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: DASHZBBQOARCMQ-QPJJXVBHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 448.56, ALogP 5.4, HBA 3, HBD 0, PSA 15.71, QED 0.44
Compound (SMILES): Fc1ccccc1N1CCN(Cc2c[nH]c3ncccc23)CC1
InChIKey: OOKNJSVAHXTYKL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 310.38, ALogP 3.02, HBA 3, HBD 1, PSA 35.16, QED 0.81
Compound (SMILES): c1ccc(-c2ccc(N3CCN(Cc4c[nH]c5ncccc45)CC3)cc2)cc1
InChIKey: KGZWRXWYLPRJCF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity to human 5-hydroxytryptamine 1D receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.48, ALogP 4.55, HBA 3, HBD 1, PSA 35.16, QED 0.57
Compound (SMILES): CCCc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: QRQZDZPCRVUFNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 334.47, ALogP 3.84, HBA 3, HBD 1, PSA 35.16, QED 0.77
Compound (SMILES): CCc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: FKHBXKAEVUTBRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 320.44, ALogP 3.45, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(Cc2c[nH]c3ncccc23)CC1
InChIKey: IDBBDQXTEVOOKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity to human 5-hydroxytryptamine 1D receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 2.89, HBA 4, HBD 1, PSA 44.39, QED 0.8
Compound (SMILES): C=Cc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: HGWVDBLPHYBBTH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 318.42, ALogP 3.53, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): FC(F)(F)c1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: BFQIOOYNLCWKIJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.38, ALogP 3.9, HBA 3, HBD 1, PSA 35.16, QED 0.77
Compound (SMILES): CSc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: TYDSNTMUQPPTLL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity to human 5-hydroxytryptamine 1D receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 338.48, ALogP 3.61, HBA 4, HBD 1, PSA 35.16, QED 0.74
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CN2CCC1CC2
InChIKey: FEROPKNOYKURCJ-CYBMUJFWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.8, ALogP 1.75, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): CCCOc1ccccc1-c1nc2[nH]nnc2c(=O)[nH]1
InChIKey: REZGGXNDEMKIQB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human phosphodiesterase 5
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 271.28, ALogP 1.5, HBA 5, HBD 2, PSA 96.55, QED 0.75
Compound (SMILES): O=C(Cc1ccccn1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: KKXWFFNNTODCTJ-UHFFFAOYSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat Geranylgeranyl transferase (GGPT)
Measurement: IC50 > 46000 nM (pChEMBL 4.336999893188477)
Descriptors: MW 432.95, ALogP 3.7, HBA 4, HBD 0, PSA 49.33, QED 0.63
Compound (SMILES): O=C(Cc1cccnc1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: GZUAAANARRVXPY-UHFFFAOYSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat Geranylgeranyl transferase (GGPT)
Measurement: IC50 > 46000 nM (pChEMBL 4.336999893188477)
Descriptors: MW 432.95, ALogP 3.7, HBA 4, HBD 0, PSA 49.33, QED 0.63
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(O)c/c(=N\c4ccccc4)oc23)C(O)C1
InChIKey: BAKDMSIYUPKGBK-RELWKKBWSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of Cyclin-dependent kinase 1-cyclin B1
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 382.42, ALogP 2.56, HBA 7, HBD 4, PSA 109.66, QED 0.54
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CC[C@H]1c1c(C(=O)OCC)ncn1-2
InChIKey: IEDCFFRFAIAYGF-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 321.34, ALogP 1.93, HBA 5, HBD 0, PSA 64.43, QED 0.63
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCN1C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: SNBBNIBMHQGUBE-KRWDZBQOSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 393.52
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(O)nccc3c2)c2ccccc2N(C)C1=O
InChIKey: SSRHKALLHQVJPY-YHAMSUFESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 514.53, ALogP 4.35, HBA 5, HBD 2, PSA 94.89, QED 0.41
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CC[C@H]1c1c(-c3nc(C(C)C)no3)ncn1-2
InChIKey: LOFKMRMDVCEZEF-HNNXBMFYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 359.39, ALogP 2.93, HBA 6, HBD 0, PSA 77.05, QED 0.66
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCN1C(=O)c1cc(Br)ccc1-2
InChIKey: XUJMJGTVTZESCM-LBPRGKRZSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 376.21, ALogP 2.71, HBA 5, HBD 0, PSA 64.43, QED 0.76
Compound (SMILES): CCOC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: ZIAVUCXRGWKBBY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of His-tagged CDK1/cyclin B1 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 333.34, ALogP 4.53, HBA 5, HBD 1, PSA 72.56, QED 0.56
Compound (SMILES): CC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: RTDFHOPDAYJLII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibitory concentration tested against Cyclin dependant kinase 1-cyclinB
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 303.32, ALogP 4.56, HBA 4, HBD 1, PSA 63.33, QED 0.55
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OCC)ncn1-2
InChIKey: AGSFVTKORUUQJP-HNNXBMFYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 335.36, ALogP 2.32, HBA 5, HBD 0, PSA 64.43, QED 0.62
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@@H]1c1c(-c3nc(C)no3)ncn1-2
InChIKey: KICQPTHJQWBQOI-OAHLLOKOSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 345.36, ALogP 2.5, HBA 6, HBD 0, PSA 77.05, QED 0.63
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CC[C@H]1c1c(-c3nc(C)no3)ncn1-2
InChIKey: QBWJMTOHSYOPBE-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 331.34, ALogP 2.11, HBA 6, HBD 0, PSA 77.05, QED 0.64
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: QNLKJSGZMGMFBW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 6.74 nM (pChEMBL 8.170000076293945)
Descriptors: MW 343.38, ALogP 2.42, HBA 6, HBD 0, PSA 73.66, QED 0.78
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(Oc4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: PKSFLOGCPXWJIU-MEDUHNTESA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of Cyclin-dependent kinase 1-cyclin B1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 417.85, ALogP 3.43, HBA 7, HBD 3, PSA 103.37, QED 0.6
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@@H]1c1c(C(=O)OCC)ncn1-2
InChIKey: AGSFVTKORUUQJP-OAHLLOKOSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 335.36, ALogP 2.32, HBA 5, HBD 0, PSA 64.43, QED 0.62
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(Sc4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: KMOIDYHHPHGHBT-MEDUHNTESA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human GST-tagged CDK2/cyclinE expressed in baculovirus after 45 mins in presence of [gamma-33P]ATP by liquid scintillation counting analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 433.91, ALogP 3.79, HBA 7, HBD 3, PSA 94.14, QED 0.58
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(Br)ccc1-2
InChIKey: NUXNKKUXSDGYTN-ZDUSSCGKSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 390.24, ALogP 3.1, HBA 5, HBD 0, PSA 64.43, QED 0.74
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)CCN(C)C3=O)c2ccccc2N(C)C1=O
InChIKey: DIQKJOGLNOHTOX-CBZJRKILSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 1884 nM (pChEMBL 5.71999979019165)
Descriptors: MW 530.58, ALogP 3.73, HBA 4, HBD 1, PSA 82.08, QED 0.55
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: UDLTUJYBFNCMJX-SFHVURJKSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 407.55
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)CCC(=O)N3)c2ccccc2N(C)C1=O
InChIKey: DVYFZHIKFCQASK-RKOGDMNLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 100.6 nM (pChEMBL 7)
Descriptors: MW 516.55, ALogP 3.98, HBA 4, HBD 2, PSA 90.87, QED 0.54
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)OCCO3)c2ccccc2N(C)C1=O
InChIKey: OMFRRAXMRSWCKR-YHAMSUFESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 505.52, ALogP 3.87, HBA 5, HBD 1, PSA 80.23, QED 0.57
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)CCCC3=O)c2ccccc2N(C)C1=O
InChIKey: KDLJOGLRFSSOAE-YMGMXPECSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 515.56, ALogP 4.62, HBA 4, HBD 1, PSA 78.84, QED 0.54
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(-c3nc(C(C)C)no3)ncn1-2
InChIKey: KDGMRQJYYKGVCJ-INIZCTEOSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 373.42, ALogP 3.32, HBA 6, HBD 0, PSA 77.05, QED 0.64
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(-c3nc(CC)no3)ncn1-2
InChIKey: CIEFWAZHWHSMGL-HNNXBMFYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 359.39, ALogP 2.76, HBA 6, HBD 0, PSA 77.05, QED 0.66
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(-c3nc(C)no3)ncn1-2
InChIKey: KICQPTHJQWBQOI-HNNXBMFYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 345.36, ALogP 2.5, HBA 6, HBD 0, PSA 77.05, QED 0.63
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(C#CC[Si](C)(C)C)cc2C1=O
InChIKey: QLWLWJVOROKYAO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 423.59
Compound (SMILES): C=Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: HGJUDXDUSGEVOX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 311.34, ALogP 2.28, HBA 5, HBD 0, PSA 64.43, QED 0.82
Compound (SMILES): CCOC(=O)c1ncn2c1[C@H]1CCCN1C(=O)c1cc(Br)ccc1-2
InChIKey: NUXNKKUXSDGYTN-CYBMUJFWSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 390.24, ALogP 3.1, HBA 5, HBD 0, PSA 64.43, QED 0.74
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(N4CCCCC4)oc23)C(O)C1
InChIKey: IKWXINBZQLDJSD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of Cyclin-dependent kinase 1-cyclin B1
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 374.44, ALogP 1.97, HBA 7, HBD 3, PSA 97.38, QED 0.74
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CC[C@H]1c1c(-c3nc(CC)no3)ncn1-2
InChIKey: OOTAQHRUCFIGFZ-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 345.36, ALogP 2.37, HBA 6, HBD 0, PSA 77.05, QED 0.67
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)OCO3)c2ccccc2N(CC(=O)N(C)C)C1=O
InChIKey: MFCVXKOCPKDPJJ-YMGMXPECSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 562.57, ALogP 3.29, HBA 6, HBD 1, PSA 100.54, QED 0.48
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(N(C)C)cc2C1=O
InChIKey: SBDBQMZCLBOJPE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 356.43, ALogP 2.48, HBA 6, HBD 0, PSA 67.67, QED 0.77
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)OC(F)(F)O3)c2ccccc2N(C)C1=O
InChIKey: WADIXAKIDBSZAJ-LFPIHBKWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 527.47, ALogP 4.42, HBA 5, HBD 1, PSA 80.23, QED 0.5
Compound (SMILES): CCOC(=O)c1ncn2c1[C@H]1CCCN1C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: UDLTUJYBFNCMJX-GOSISDBHSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 407.55
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#N)ccc1-2
InChIKey: UGHWRPXZRCYTTI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 310.31, ALogP 1.51, HBA 6, HBD 0, PSA 88.22, QED 0.78
Compound (SMILES): COC(=O)CN1C(=O)[C@@H](NC(=O)[C@@H](C)Cc2ccc(F)c(F)c2)N=C(c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: DJNHHASAPQZIRO-RKOGDMNLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 549.53, ALogP 3.37, HBA 7, HBD 1, PSA 106.53, QED 0.45
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)OCO3)c2ccccc2NC1=O
InChIKey: OLFLSCYCOPOYSB-LFPIHBKWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 477.47, ALogP 3.8, HBA 5, HBD 2, PSA 89.02, QED 0.59
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(Br)ccc1-2
InChIKey: NFMFVESVKLVYJR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 364.2, ALogP 2.4, HBA 5, HBD 0, PSA 64.43, QED 0.77
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)OCO3)c2ccccc2N(CC(N)=O)C1=O
InChIKey: RXMOCYUYPYEZFP-QWXGXRTQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 534.52, ALogP 2.68, HBA 6, HBD 2, PSA 123.32, QED 0.48
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(N3CCCCC3)cc2C1=O
InChIKey: OYXXATFJACEJGE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 6.44 nM (pChEMBL 8.1899995803833)
Descriptors: MW 396.49, ALogP 3.4, HBA 6, HBD 0, PSA 67.67, QED 0.73
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)NC1N=C(c2ccc(C(N)=O)cc2)c2ccccc2N(C)C1=O
InChIKey: XVYHWQOGORTPLY-JMTKMGNOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 490.51, ALogP 3.2, HBA 4, HBD 2, PSA 104.86, QED 0.55
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)OCO3)c2ccccc2N(CCO)C1=O
InChIKey: CFZFWNSAJHUAEM-YHAMSUFESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 521.52, ALogP 3.19, HBA 6, HBD 2, PSA 100.46, QED 0.5
Compound (SMILES): CC(=O)CCN1C(=O)[C@@H](NC(=O)[C@@H](C)Cc2ccc(F)c(F)c2)N=C(c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: FEZIWNSYTANXFR-YMGMXPECSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 547.56, ALogP 4.18, HBA 6, HBD 1, PSA 97.3, QED 0.46
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)OCO3)c2ccccc2N(C)C1=O
InChIKey: FPHRWTAZSYIACK-ODCWNRFASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 491.49, ALogP 3.83, HBA 5, HBD 1, PSA 80.23, QED 0.59
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(=O)ccoc3c2)c2ccccc2N(C)C1=O
InChIKey: AHSBZPJSUYPXJE-RKOGDMNLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 515.52, ALogP 4.21, HBA 5, HBD 1, PSA 91.98, QED 0.43
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(O)cc2C1=O
InChIKey: XJRDHPKTMGWJGN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 329.36, ALogP 2.12, HBA 6, HBD 1, PSA 84.66, QED 0.81
Compound (SMILES): CNC(=O)CN1C(=O)[C@@H](NC(=O)[C@@H](C)Cc2ccc(F)c(F)c2)N=C(c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: WQWFZBANPXEBCF-RKOGDMNLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 548.55, ALogP 2.94, HBA 6, HBD 2, PSA 109.33, QED 0.47
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)CCC3=O)c2ccccc2N(C)C1=O
InChIKey: IOFFAAZPTYLRCR-RKOGDMNLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 501.53, ALogP 4.23, HBA 4, HBD 1, PSA 78.84, QED 0.57
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)CCNC3=O)c2ccccc2N(C)C1=O
InChIKey: HVQJORYFWKZQOB-YHAMSUFESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 516.55, ALogP 3.39, HBA 4, HBD 2, PSA 90.87, QED 0.54
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ncccc2N1
InChIKey: NTSBZVCEIVPKBJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human Cyclin-dependent kinase 5-p35nck5a
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 328.17, ALogP 3.49, HBA 2, HBD 2, PSA 57.78, QED 0.66
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2cccnc2N1
InChIKey: YZVVOFLCHCBTMZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human Cyclin-dependent kinase 5-p35nck5a
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 328.17, ALogP 3.49, HBA 2, HBD 2, PSA 57.78, QED 0.66
Compound (SMILES): CC(C)(C)NC1=NS(=O)(=O)c2sc(Cl)cc2N1
InChIKey: HEOGMAJPFJKOND-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Inhibition of [3H]glibenclamide binding to HEK293 cells co-expressing human Sulfonylurea receptor SUR1 and Inward rectifier K+ channel Kir6.2 at high affinity state with 2 mM MgATP
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 293.8, ALogP 2.26, HBA 5, HBD 2, PSA 70.56, QED 0.77
Compound (SMILES): CCC(C)(C)NC1=NS(=O)(=O)c2sc(Cl)cc2N1
InChIKey: ZSVQNUGFXADOQI-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Inhibition of [3H]glibenclamide binding to HEK293 cells co-expressing human Sulfonylurea receptor SUR1 and Inward rectifier K+ channel Kir6.2 at high affinity state with 2 mM MgATP
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 307.83, ALogP 2.65, HBA 5, HBD 2, PSA 70.56, QED 0.88
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(N3CCCC3)cc2C1=O
InChIKey: BCOWBMDVBZPNTD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 382.46, ALogP 3.01, HBA 6, HBD 0, PSA 67.67, QED 0.75
Compound (SMILES): CC1(NC2=NS(=O)(=O)c3sc(Cl)cc3N2)CCC1
InChIKey: IYANXPKCSGLCRO-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Inhibition of [3H]glibenclamide binding to HEK293 cells co-expressing human Sulfonylurea receptor SUR1 and Inward rectifier K+ channel Kir6.2 at high affinity state with 2 mM MgATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 305.81, ALogP 2.4, HBA 5, HBD 2, PSA 70.56, QED 0.84
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3ccc(I)cc23)[nH]c2ccccc12
InChIKey: WCCYEJYTLNWYCC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human Cyclin-dependent kinase 5-p35nck5a
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 403.18, ALogP 5.02, HBA 3, HBD 3, PSA 81.24, QED 0.32
Compound (SMILES): CC1(NC2=NS(=O)(=O)c3sc(Cl)cc3N2)CC1
InChIKey: KYSFUHHFTIGRJN-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Activity at Kir6.2/SUR1 KATP channels expressed in HEK293 cells assessed as activation of K+ currents
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 291.79, ALogP 2.01, HBA 5, HBD 2, PSA 70.56, QED 0.83
Compound (SMILES): CC(C)NC1=NS(=O)(=O)c2sc(Cl)cc2N1
InChIKey: NDBOSDQLHXHDSC-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Inhibition of [3H]glibenclamide binding to HEK293 cells co-expressing human Sulfonylurea receptor SUR1 and Inward rectifier K+ channel Kir6.2 at high affinity state with 2 mM MgATP
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 279.77, ALogP 1.87, HBA 5, HBD 2, PSA 70.56, QED 0.82
Compound (SMILES): O=S1(=O)NC(NC2CCC2)=Nc2cc(Cl)sc21
InChIKey: ZHGCRRVSTOTYSM-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Inhibition of [3H]glibenclamide binding to HEK293 cells co-expressing human Sulfonylurea receptor SUR1 and Inward rectifier K+ channel Kir6.2 at high affinity state with 2 mM MgATP
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 291.79, ALogP 1.82, HBA 5, HBD 2, PSA 70.56, QED 0.83
Compound (SMILES): CNCC/C=C/c1cccnc1
InChIKey: JUOSGGQXEBBCJB-GORDUTHDSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Compound was evaluated for functional potencies and efficacies at human Nicotinic acetylcholine receptor subtype IMR-32 (ganglionic)
Measurement: EC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 162.24, ALogP 1.7, HBA 2, HBD 1, PSA 24.92, QED 0.68
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(O)c/c(=N\c4ccccc4)oc23)C(O)C1
InChIKey: BAKDMSIYUPKGBK-RELWKKBWSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 382.42, ALogP 2.56, HBA 7, HBD 4, PSA 109.66, QED 0.54
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CC[C@H]1c1c(C(=O)OCC)ncn1-2
InChIKey: IEDCFFRFAIAYGF-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 321.34, ALogP 1.93, HBA 5, HBD 0, PSA 64.43, QED 0.63
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCN1C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: SNBBNIBMHQGUBE-KRWDZBQOSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 393.52
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CC[C@H]1c1c(-c3nc(C(C)C)no3)ncn1-2
InChIKey: LOFKMRMDVCEZEF-HNNXBMFYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 359.39, ALogP 2.93, HBA 6, HBD 0, PSA 77.05, QED 0.66
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCN1C(=O)c1cc(Br)ccc1-2
InChIKey: XUJMJGTVTZESCM-LBPRGKRZSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 376.21, ALogP 2.71, HBA 5, HBD 0, PSA 64.43, QED 0.76
Compound (SMILES): CCOC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: ZIAVUCXRGWKBBY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 333.34, ALogP 4.53, HBA 5, HBD 1, PSA 72.56, QED 0.56
Compound (SMILES): CC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: RTDFHOPDAYJLII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration tested against Cyclin dependant kinase 2-cyclinE; ND: not determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.32, ALogP 4.56, HBA 4, HBD 1, PSA 63.33, QED 0.55
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OCC)ncn1-2
InChIKey: AGSFVTKORUUQJP-HNNXBMFYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 335.36, ALogP 2.32, HBA 5, HBD 0, PSA 64.43, QED 0.62
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@@H]1c1c(-c3nc(C)no3)ncn1-2
InChIKey: KICQPTHJQWBQOI-OAHLLOKOSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 345.36, ALogP 2.5, HBA 6, HBD 0, PSA 77.05, QED 0.63
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CC[C@H]1c1c(-c3nc(C)no3)ncn1-2
InChIKey: QBWJMTOHSYOPBE-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 331.34, ALogP 2.11, HBA 6, HBD 0, PSA 77.05, QED 0.64
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: QNLKJSGZMGMFBW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 7.42 nM (pChEMBL 8.130000114440918)
Descriptors: MW 343.38, ALogP 2.42, HBA 6, HBD 0, PSA 73.66, QED 0.78
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(Oc4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: PKSFLOGCPXWJIU-MEDUHNTESA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 417.85, ALogP 3.43, HBA 7, HBD 3, PSA 103.37, QED 0.6
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@@H]1c1c(C(=O)OCC)ncn1-2
InChIKey: AGSFVTKORUUQJP-OAHLLOKOSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 318 nM (pChEMBL 6.5)
Descriptors: MW 335.36, ALogP 2.32, HBA 5, HBD 0, PSA 64.43, QED 0.62
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(Br)ccc1-2
InChIKey: NUXNKKUXSDGYTN-ZDUSSCGKSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 390.24, ALogP 3.1, HBA 5, HBD 0, PSA 64.43, QED 0.74
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: UDLTUJYBFNCMJX-SFHVURJKSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 407.55
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(-c3nc(C(C)C)no3)ncn1-2
InChIKey: KDGMRQJYYKGVCJ-INIZCTEOSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 373.42, ALogP 3.32, HBA 6, HBD 0, PSA 77.05, QED 0.64
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(-c3nc(CC)no3)ncn1-2
InChIKey: CIEFWAZHWHSMGL-HNNXBMFYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 359.39, ALogP 2.76, HBA 6, HBD 0, PSA 77.05, QED 0.66
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(-c3nc(C)no3)ncn1-2
InChIKey: KICQPTHJQWBQOI-HNNXBMFYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 345.36, ALogP 2.5, HBA 6, HBD 0, PSA 77.05, QED 0.63
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(C#CC[Si](C)(C)C)cc2C1=O
InChIKey: QLWLWJVOROKYAO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 423.59
Compound (SMILES): C=Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: HGJUDXDUSGEVOX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 311.34, ALogP 2.28, HBA 5, HBD 0, PSA 64.43, QED 0.82
Compound (SMILES): CCOC(=O)c1ncn2c1[C@H]1CCCN1C(=O)c1cc(Br)ccc1-2
InChIKey: NUXNKKUXSDGYTN-CYBMUJFWSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 390.24, ALogP 3.1, HBA 5, HBD 0, PSA 64.43, QED 0.74
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(N4CCCCC4)oc23)C(O)C1
InChIKey: IKWXINBZQLDJSD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 9690 nM (pChEMBL 5.010000228881836)
Descriptors: MW 374.44, ALogP 1.97, HBA 7, HBD 3, PSA 97.38, QED 0.74
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CC[C@H]1c1c(-c3nc(CC)no3)ncn1-2
InChIKey: OOTAQHRUCFIGFZ-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 345.36, ALogP 2.37, HBA 6, HBD 0, PSA 77.05, QED 0.67
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(N(C)C)cc2C1=O
InChIKey: SBDBQMZCLBOJPE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 356.43, ALogP 2.48, HBA 6, HBD 0, PSA 67.67, QED 0.77
Compound (SMILES): CCOC(=O)c1ncn2c1[C@H]1CCCN1C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: UDLTUJYBFNCMJX-GOSISDBHSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 407.55
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#N)ccc1-2
InChIKey: UGHWRPXZRCYTTI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 310.31, ALogP 1.51, HBA 6, HBD 0, PSA 88.22, QED 0.78
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(Br)ccc1-2
InChIKey: NFMFVESVKLVYJR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 364.2, ALogP 2.4, HBA 5, HBD 0, PSA 64.43, QED 0.77
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(N3CCCCC3)cc2C1=O
InChIKey: OYXXATFJACEJGE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 396.49, ALogP 3.4, HBA 6, HBD 0, PSA 67.67, QED 0.73
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(O)cc2C1=O
InChIKey: XJRDHPKTMGWJGN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 329.36, ALogP 2.12, HBA 6, HBD 1, PSA 84.66, QED 0.81
Compound (SMILES): C[N+]1(C)CCN(c2ccccc2)CC1
InChIKey: MKGIQRNAGSSHRV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Effective concentration against Nicotinic acetylcholine receptor alpha3-beta2 expressed in xenopus oocytes
Measurement: EC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 191.3, ALogP 1.58, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(N3CCCC3)cc2C1=O
InChIKey: BCOWBMDVBZPNTD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 382.46, ALogP 3.01, HBA 6, HBD 0, PSA 67.67, QED 0.75
Compound (SMILES): CC1(NC2=NS(=O)(=O)c3sc(Cl)cc3N2)CCC1
InChIKey: IYANXPKCSGLCRO-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Inhibition of [3H]glibenclamide binding to HEK293 cells co-expressing human Sulfonylurea receptor SUR1 and Inward rectifier K+ channel Kir6.2 at low affinity state with 2 mM MgATP
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 305.81, ALogP 2.4, HBA 5, HBD 2, PSA 70.56, QED 0.84