lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc(C2=COc3cc(O)ccc3C2)cc1
InChIKey: QCNUDDPWPNUALZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06211
Assay: Displacement of [3H]estradiol from rat uterine cytosolic estrogen receptor
Measurement: IC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 240.26, ALogP 3.07, HBA 3, HBD 2, PSA 49.69, QED 0.8
Compound (SMILES): CC(C)n1nnc(-c2onc(O)c2CC(N)C(=O)O)n1
InChIKey: JLSSNIZWTYHLRK-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Binding affinity for ionotropic Glutamate receptor AMPA 1 expressed in Sf9 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 282.26, ALogP -0.43, HBA 9, HBD 3, PSA 153.18, QED 0.66
Compound (SMILES): O=C(Cc1cc2ccccc2o1)c1ccc(O)cc1O
InChIKey: BSEPKUCEKATJSD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 268.27, ALogP 3.27, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: MNDBXUUTURYVHR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A4 assessed as inhibition of [3H]cAMP hydrolysis to [3H]AMP after 15 mins by scintillation proximity assay
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 403.21, ALogP 5.03, HBA 4, HBD 1, PSA 60.45, QED 0.7
Compound (SMILES): CC1(CCCCCCc2ccccc2)C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O
InChIKey: KTPYDYSZADMEGK-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P61431
Assay: Inhibitory concentration against MurB enzyme in Staphylococcus aureus
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.45, ALogP 7.49, HBA 2, HBD 0, PSA 40.62, QED 0.23
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4cccc5[nH]cnc45)CC3)cccc2n1
InChIKey: FGBDLJIVZVBTAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 401.51, ALogP 3.62, HBA 5, HBD 1, PSA 57.28, QED 0.53
Compound (SMILES): Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1
InChIKey: MCGSCOLBFJQGHM-SCZZXKLOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 286.34, ALogP 1.09, HBA 7, HBD 3, PSA 101.88, QED 0.73
Compound (SMILES): COc1cc(-c2cc(=O)c3cc(O)ccc3o2)ccc1O
InChIKey: KKRDHOHXRPHWRL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of EL red from human full-length ER-beta expressed in baculovirus expression system incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): C[C@H](CN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1
InChIKey: XDMSCJBUSTWQPT-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro inhibition of 8-OH-DPAT-induced [35S]GTP-gamma-S, binding to 5-HT1A receptor/G protein complex in CHO cells
Measurement: IC50 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 503.56, ALogP 3.62, HBA 8, HBD 0, PSA 101.28, QED 0.36
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc(Cl)c([N+](=O)[O-])c4)CC3)cccc2n1
InChIKey: UNVYWLOYBPSPIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 440.93, ALogP 4.3, HBA 6, HBD 0, PSA 71.74, QED 0.4
Compound (SMILES): C[C@H]1C[C@](N)(C(=O)O)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: BQVZICWQBFTOJX-PUMWMYNLSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Evaluation of the functional effect on cAMP responses in RGT cells expressing human mGlu2 receptor
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 199.21, ALogP -0.24, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: DPSPPJIUMHPXMA-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 261.25, ALogP 2.35, HBA 3, HBD 1, PSA 59.3, QED 0.86
Compound (SMILES): Cc1ncc2c(c1O)COC2c1ccc(Cl)cc1
InChIKey: CVKNDPRBJVBDSS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.71, ALogP 3.37, HBA 3, HBD 1, PSA 42.35, QED 0.86
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc(O)c(N)c4)CC3)cccc2n1
InChIKey: NTWRIBWXGNMFKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 392.5, ALogP 3.03, HBA 6, HBD 2, PSA 74.85, QED 0.5
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1c[nH]cn1
InChIKey: OVIZBCMXCJAPHP-PGXSJUQOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: In vitro agonist potency for Mouse Melanocortin 4 receptor
Measurement: EC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 643.75, ALogP -0.76, HBA 7, HBD 9, PSA 265.28, QED 0.04
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)cccc2n1
InChIKey: LBMUXQIIUJNCCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 430.38, ALogP 5.05, HBA 4, HBD 0, PSA 28.6, QED 0.55
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4cccc5ncccc45)CC3)cccc2n1
InChIKey: RDRCWUAGNOMDCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 412.54, ALogP 4.29, HBA 5, HBD 0, PSA 41.49, QED 0.47
Compound (SMILES): Cn1nnc(-c2onc(O)c2C[C@H](N)C(=O)O)n1
InChIKey: YXLQKZHKWIKJKC-BYPYZUCNSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Binding affinity for ionotropic Glutamate receptor AMPA 1 expressed in Sf9 cells
Measurement: Ki = 5.22 nM (pChEMBL 8.279999732971191)
Descriptors: MW 254.21, ALogP -1.47, HBA 9, HBD 3, PSA 153.18, QED 0.59
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: KIFNALNSUOJQPJ-XVRHLUALSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-4 receptor expressed in HEK293 cells
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 1372.99
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: CHBTZNAADZTZLP-XVRHLUALSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-4 receptor expressed in HEK293 cells
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 1356.54
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cncn2C)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: JCRBBWBYSVHLIT-PYPSSTHSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-4 receptor expressed in HEK293 cells
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 1352.57
Compound (SMILES): COc1ccc(Cc2nc(O)c3c(C)nc([C@@H](CCCc4ccccc4)[C@@H](C)O)n3n2)cc1OC
InChIKey: MYTWFJKBZGMYCS-NQIIRXRSSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: PDE2 Inhibition In Vitro Assay: Assay: PDE2A is assayed with FL-cAMP as substrate. An enzyme titration is first performed to determine the working concentration of PDE. The concentration of the enzyme giving activity of 100 ΔmP in the absence of inhibitor is deemed an appropriate working concentration for PDE.PDE enzyme is diluted in a standard reaction buffer (10 mM Tris-HCl pH 7.2, 10 mM MgCl2, 0.1% BSA, 0.05% NaN3) according to the titration curve. For PDE2 assay the reaction buffer is supplemented with 1 μM cGMP to fully activate the enzyme. 99 μl of diluted enzyme solution is added into each well in a flat bottom 96-well polystyrene plate and then 1 μl of test compound dissolved in 100% DMSO is added. The compounds are mixed and pre-incubated with the enzyme for 10 min at room temperature.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 476.58, ALogP 4.23, HBA 8, HBD 2, PSA 102, QED 0.35
Compound (SMILES): O=C1N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C(=O)C1(CCCCCCc1ccccc1)CCCCCCc1ccccc1
InChIKey: YJJBMNIHQCUFAL-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P61431
Assay: Inhibitory concentration against MurB enzyme in Staphylococcus aureus
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 641.68, ALogP 10.66, HBA 2, HBD 0, PSA 40.62, QED 0.09
Compound (SMILES): Cc1c[n+](Cc2cccc(-c3cccc(C[n+]4cc(C)c(N)c5ccccc54)c3)c2)c2ccccc2c1N.[Br-].[Br-]
InChIKey: GIYUNIJMQRTNDJ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 496.66, ALogP 6.11, HBA 2, HBD 2, PSA 59.8, QED 0.28
Compound (SMILES): CC(C)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1
InChIKey: IKPPIUNQWSRCOZ-WOJGMQOQSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to ERRgamma (unknown origin) at 20 degC by isothermal titration calorimetry
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 282.34, ALogP 3.28, HBA 3, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): O=C(NCCc1ccccc1)NC1CCCCC1
InChIKey: YJAMPQZPTKVFIU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 246.35, ALogP 2.86, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): C[C@@H](c1cccc(Cl)c1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: YGQDAIKCTADEOW-USHQGOFLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.76, ALogP 2.34, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): C[C@H](CN(C(=O)c1ccc(Cl)cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1
InChIKey: FXHJZKJQENSKRQ-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro inhibition of 8-OH-DPAT-induced [35S]GTP-gamma-S, binding to 5-HT1A receptor/G protein complex in CHO cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 493.01, ALogP 4.36, HBA 6, HBD 0, PSA 58.14, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1
InChIKey: WLKOCYWYAWBGKY-CPNJWEJPSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 311.39, ALogP 3, HBA 4, HBD 2, PSA 64.93, QED 0.64
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JYOUATXRHWNDDW-YRCZKMHPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 on guinea pig cerebellum membranes by [3H]U-69593 displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 634.73, ALogP 2.76, HBA 6, HBD 5, PSA 162.06, QED 0.16
Compound (SMILES): O=C(Nc1cccc(Cl)c1)NC1CCCCC1
InChIKey: WUPWWTKSYQSCFQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibitory concentration against mouse soluble epoxide hydrolase (sEH) at 0.12 uM
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 252.74, ALogP 3.79, HBA 1, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): COc1ccc(CN2CCN(CCOc3cccc4nc(C)ccc34)CC2)cc1[N+](=O)[O-]
InChIKey: KZRNXNCVTREXNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 436.51, ALogP 3.66, HBA 7, HBD 0, PSA 80.97, QED 0.39
Compound (SMILES): O=C(O)CC(c1ccc2c(c1)OCO2)n1ccc2cc(OCCc3ccc4c(n3)NCCC4)ccc21
InChIKey: FVYSXFUNKAIEAQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to Integrin alpha-v-beta-5 receptor by ELISA assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 485.54, ALogP 4.81, HBA 7, HBD 2, PSA 94.84, QED 0.37
Compound (SMILES): CN1CCCC1c1ccc(CCc2ccccc2)nc1
InChIKey: YJFYNYHEHYBROJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H](-)-nicotine binding to rat brain (minus cerebellum) Nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 266.39, ALogP 3.63, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)C1CNCC(C2)C1
InChIKey: KKVSVXVHHIOCHW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human HEK293 cells using [3H]- nicotine as radioligand
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 218.26, ALogP 1.84, HBA 3, HBD 1, PSA 55.17, QED 0.58
Compound (SMILES): O=c1oc2ccc3c(c2o1)CC1CNCC3C1
InChIKey: DXXNAIKGDBZSSY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human HEK293 cells using [3H]- nicotine as radioligand
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 231.25, ALogP 1.64, HBA 4, HBD 1, PSA 55.38, QED 0.75
Compound (SMILES): COc1ccc2c(c1)CC1CNCC2C1
InChIKey: IJGXBJUJDSODSN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human HEK293 cells using [3H]- nicotine as radioligand
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 203.28, ALogP 1.94, HBA 2, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): CC(C)(O)c1ccc2c(c1)CC1CNCC2C1
InChIKey: QSGXLBLODQIGSD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human HEK293 cells using [3H]- nicotine as radioligand
Measurement: Ki = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 231.34, ALogP 2.16, HBA 2, HBD 2, PSA 32.26, QED 0.78
Compound (SMILES): NC(=O)COc1ccc2c(c1)CC1CNCC2C1
InChIKey: PBCHRHOZYJERLA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human HEK293 cells using [3H]- nicotine as radioligand
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 246.31, ALogP 0.8, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): FC(F)(F)c1ccc(-c2ccc3c(c2)CC2CNCC3C2)cc1
InChIKey: UOODLUFDPIXJIH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human HEK293 cells using [3H]- nicotine as radioligand
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 317.35, ALogP 4.62, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Nc1cccc(-c2ccc3c(c2)CC2CNCC3C2)c1
InChIKey: JXUOGNYGSQXVNI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human HEK293 cells using [3H]- nicotine as radioligand
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 264.37, ALogP 3.19, HBA 2, HBD 2, PSA 38.05, QED 0.78
Compound (SMILES): Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC(O)CC4)cn3)ncc12
InChIKey: NTYIYSAWDMYZJJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 499.41, ALogP 4.08, HBA 8, HBD 2, PSA 96.17, QED 0.56
Compound (SMILES): CCc1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: KPLNDKPZUNFKAQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 = 1538 nM (pChEMBL 5.809999942779541)
Descriptors: MW 432.57, ALogP 3.93, HBA 7, HBD 2, PSA 75.08, QED 0.64
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC(N)C4)cc3)ncc12
InChIKey: BCKQYJBXCPJBCW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 404.52, ALogP 3.5, HBA 7, HBD 2, PSA 89.07, QED 0.69
Compound (SMILES): O=c1ccc2cnc(Nc3ccccn3)nc2n1C1CCCC1
InChIKey: DRPKQYAJUXMOND-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 307.36, ALogP 3.05, HBA 6, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): COCCN(CCOC)c1ccc(Nc2ncc3c(C)c(C(C)=O)c(=O)n(C4CCCC4)c3n2)nc1
InChIKey: RNDSKWSXUGROBX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 494.6, ALogP 3.66, HBA 10, HBD 1, PSA 111.47, QED 0.4
Compound (SMILES): O=c1cc(C(F)(F)F)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1C1CCCC1
InChIKey: IZCQBCIFVPXHCQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 458.49, ALogP 4.08, HBA 7, HBD 2, PSA 75.08, QED 0.61
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncc4c(C)cc(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: NWFSVKZROQXYRI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 446.56, ALogP 3.63, HBA 7, HBD 1, PSA 83.36, QED 0.66
Compound (SMILES): Cc1c(C(=O)O)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: QTLFLVQRLMPSOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 448.53, ALogP 3.07, HBA 8, HBD 3, PSA 112.38, QED 0.55
Compound (SMILES): CCOCCc1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: IXNAAXCEGIMPJY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 463.59, ALogP 3.03, HBA 9, HBD 2, PSA 97.2, QED 0.49
Compound (SMILES): Cc1c(Cl)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: MSXZBEHSDIOJQX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 = 1625 nM (pChEMBL 5.789999961853027)
Descriptors: MW 438.96, ALogP 4.02, HBA 7, HBD 2, PSA 75.08, QED 0.64
Compound (SMILES): COCCN(CCOC)c1ccc(Nc2ncc3c(C)c(Br)c(=O)n(C4CCCC4)c3n2)nc1
InChIKey: RNSUPAGDKUJPOH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 531.46, ALogP 4.22, HBA 9, HBD 1, PSA 94.4, QED 0.42
Compound (SMILES): O=c1ccc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1C1CCCC1
InChIKey: XVSUOCNNMBYUKO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 390.49, ALogP 3.06, HBA 7, HBD 2, PSA 75.08, QED 0.71
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cn3)ncc12
InChIKey: HOXDMBXWILKORE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 405.51, ALogP 2.76, HBA 8, HBD 2, PSA 87.97, QED 0.69
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCC(N)C4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: SOBJZSYZGDDPBD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 447.54, ALogP 3.09, HBA 9, HBD 2, PSA 119.03, QED 0.57
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(CCO)CC4)cc3)ncc12
InChIKey: ARWTTWBSMVHBPU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 448.57, ALogP 3.07, HBA 8, HBD 2, PSA 86.52, QED 0.6
Compound (SMILES): O=c1c(Br)cc2cnc(Nc3ccccn3)nc2n1C1CCCC1
InChIKey: JPJBKLUESOYNLD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 386.25, ALogP 3.81, HBA 6, HBD 1, PSA 72.7, QED 0.74
Compound (SMILES): Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc12
InChIKey: SAFPZVKGPSYIMD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 498.43, ALogP 3.87, HBA 8, HBD 1, PSA 79.18, QED 0.59
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCOCC4)cc3)ncc12
InChIKey: LRSMFTYPNCRAQC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 405.5, ALogP 3.8, HBA 7, HBD 1, PSA 72.28, QED 0.71
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNC(C)(C)C4)cc3)ncc12
InChIKey: KQCSRBKMYHPKNE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.57, ALogP 4.15, HBA 7, HBD 2, PSA 75.08, QED 0.65
Compound (SMILES): Cc1cc(=O)n(CCC(C)C)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: ILTCQQALVHGRIL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 406.53, ALogP 3.3, HBA 7, HBD 2, PSA 75.08, QED 0.65
Compound (SMILES): O=c1ccc2cnc(Nc3ccc(N4CCCCC4)cc3)nc2n1C1CCCC1
InChIKey: CRHANWDVZFVLRM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 389.5, ALogP 4.64, HBA 6, HBD 1, PSA 63.05, QED 0.7
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC(O)C4)cc3)ncc12
InChIKey: FSADLTOIDQVCAJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 405.5, ALogP 3.53, HBA 7, HBD 2, PSA 83.28, QED 0.69
Compound (SMILES): O=c1ccc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CC1
InChIKey: TUHDWYREOHGIHM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 363.43, ALogP 1.67, HBA 8, HBD 2, PSA 87.97, QED 0.73
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC(CCCO)CC4)cc3)ncc12
InChIKey: GTRFRQNGOFKNHP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 461.61, ALogP 4.95, HBA 7, HBD 2, PSA 83.28, QED 0.52
Compound (SMILES): Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cn3)ncc12
InChIKey: DZCHDINWDGTTBZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 484.4, ALogP 3.53, HBA 8, HBD 2, PSA 87.97, QED 0.59
Compound (SMILES): CCOC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: HWESTUDJJGQKRI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 476.58, ALogP 3.54, HBA 9, HBD 2, PSA 101.38, QED 0.52
Compound (SMILES): Cc1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: BTIKBNRXWBVMSS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 418.55, ALogP 3.68, HBA 7, HBD 2, PSA 75.08, QED 0.67
Compound (SMILES): O=c1ccc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCCC1
InChIKey: VNTYBILELZJQSX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 405.51, ALogP 2.84, HBA 8, HBD 2, PSA 87.97, QED 0.69
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CC(C)NC(C)C4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: PIIDNGITKPNUBR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 475.6, ALogP 3.74, HBA 9, HBD 2, PSA 105.04, QED 0.54
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(C=O)CC4)cc3)ncc12
InChIKey: PWFVULRAVFRDIO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.53, ALogP 3.24, HBA 7, HBD 1, PSA 83.36, QED 0.62
Compound (SMILES): COCCOCc1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: USXVSXDTKIDDDT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 479.59, ALogP 2.62, HBA 10, HBD 2, PSA 106.43, QED 0.45
Compound (SMILES): Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: NTQUCCVMCHSPRQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 483.41, ALogP 4.13, HBA 7, HBD 2, PSA 75.08, QED 0.58
Compound (SMILES): Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCOCC4)cn3)ncc12
InChIKey: CHQDKNRHNGRBFW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 485.39, ALogP 3.95, HBA 8, HBD 1, PSA 85.17, QED 0.6
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccccn3)nc2n(C2CCCC2)c1=O
InChIKey: WNTYNFHZYYRFOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 363.42, ALogP 3.56, HBA 7, HBD 1, PSA 89.77, QED 0.71
Compound (SMILES): CCc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: FXFIUDXEHWHQFN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 418.55, ALogP 3.62, HBA 7, HBD 2, PSA 75.08, QED 0.66
Compound (SMILES): Cc1c(F)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: JAZAOFQFCQAIQC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 422.51, ALogP 3.51, HBA 7, HBD 2, PSA 75.08, QED 0.67
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: PBSZUBKCQUPZFE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 461.57, ALogP 3.31, HBA 9, HBD 1, PSA 96.25, QED 0.58
Compound (SMILES): O=c1ccc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2n1C1CCCC1
InChIKey: HZOZAACTWWLDQH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 391.48, ALogP 3.49, HBA 7, HBD 1, PSA 72.28, QED 0.73
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)ncc12
InChIKey: SVFQDNKISYLUSS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 504.64, ALogP 5.02, HBA 8, HBD 1, PSA 92.59, QED 0.53
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCCNCC4)cc3)ncc12
InChIKey: VZYHIKNKRDXRLP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 418.55, ALogP 3.76, HBA 7, HBD 2, PSA 75.08, QED 0.67
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNC(C)(C)C4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: XKOXAHQCOHATFB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 475.6, ALogP 3.74, HBA 9, HBD 2, PSA 105.04, QED 0.54
Compound (SMILES): Cc1cc(=O)n(C(C)C)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: MCTQZILVMGKIKD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 378.48, ALogP 2.83, HBA 7, HBD 2, PSA 75.08, QED 0.73
Compound (SMILES): COC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: UGPPBMDIMQEVBD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 = 2819 nM (pChEMBL 5.550000190734863)
Descriptors: MW 462.55, ALogP 3.15, HBA 9, HBD 2, PSA 101.38, QED 0.56
Compound (SMILES): CCOCc1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: NYJGMCHMTZCYSK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 449.56, ALogP 2.99, HBA 9, HBD 2, PSA 97.2, QED 0.57
Compound (SMILES): CCOCCOc1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: AQJAMZITIBBKLB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 479.59, ALogP 2.87, HBA 10, HBD 2, PSA 106.43, QED 0.45
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc12
InChIKey: KROKICGNSBBBTA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 418.55, ALogP 3.71, HBA 7, HBD 1, PSA 66.29, QED 0.7
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)ncc12
InChIKey: NBQXGCYGWSWENM-HDICACEKSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.57, ALogP 4.15, HBA 7, HBD 2, PSA 75.08, QED 0.65
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)/C=C/c2ccccc2)[C@H]1C(=O)O
InChIKey: KUBGBPOSXKHQAN-VFZNBBLXSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2A expressed in Xenopus oocytes
Measurement: Ki = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 304.3, ALogP 0.04, HBA 4, HBD 3, PSA 106.94, QED 0.68
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3ccccc3c2)[C@H]1C(=O)O
InChIKey: GOTATFFBYNVNIS-UONOGXRCSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2A expressed in Xenopus oocytes
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 328.32, ALogP 0.79, HBA 4, HBD 3, PSA 106.94, QED 0.77
Compound (SMILES): Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CC(C)NC(C)C4)cn3)ncc12
InChIKey: RVRDNOJFPRMUSX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 512.46, ALogP 4.3, HBA 8, HBD 2, PSA 87.97, QED 0.54
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCOCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: GGNIULHSXFVFEY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 448.53, ALogP 3.39, HBA 9, HBD 1, PSA 102.24, QED 0.59
Compound (SMILES): CC(C)n1c(=O)ccc2cnc(Nc3ccc(N4CCNCC4)cn3)nc21
InChIKey: QHXAANLQXKLJSI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 365.44, ALogP 1.92, HBA 8, HBD 2, PSA 87.97, QED 0.73
Compound (SMILES): Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccccn3)ncc12
InChIKey: QZDZRDATWGQUSE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 >= 763 nM (pChEMBL 6.117000102996826)
Descriptors: MW 400.28, ALogP 4.12, HBA 6, HBD 1, PSA 72.7, QED 0.72
Compound (SMILES): COC(=O)c1cn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Br)cc2)n1
InChIKey: MCUJLMXLVVYABG-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 426.1, ALogP 5.4, HBA 4, HBD 0, PSA 44.12, QED 0.53
Compound (SMILES): CCCOC(=O)c1cn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Br)cc2)n1
InChIKey: CZWPQBKQWPIDLE-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 454.15, ALogP 6.18, HBA 4, HBD 0, PSA 44.12, QED 0.43
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCCNCC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: ALEYUGRGWDAOKK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 461.57, ALogP 3.36, HBA 9, HBD 2, PSA 105.04, QED 0.56
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCCCC4)cc3)ncc12
InChIKey: RMNWLVFFWRBNQK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 403.53, ALogP 4.95, HBA 6, HBD 1, PSA 63.05, QED 0.67
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)c(Cl)c3)ncc12
InChIKey: XZYIYZYWEWKEQK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 438.96, ALogP 4.02, HBA 7, HBD 2, PSA 75.08, QED 0.64
Compound (SMILES): O=c1ccc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: IEQUHIKSZOVGIM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 391.48, ALogP 2.45, HBA 8, HBD 2, PSA 87.97, QED 0.71
Compound (SMILES): CCOC(=O)c1cn(-c2ccccc2)c(-c2ccc(C)cc2)n1
InChIKey: HRCGALIBZZWWEE-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 306.37, ALogP 4.02, HBA 4, HBD 0, PSA 44.12, QED 0.68
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIKey: DUHUCHOQIDJXAT-OLVMNOGESA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 332.48, ALogP 3.77, HBA 3, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): O=C(O)[C@H]1NCCN(S(=O)(=O)c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)O
InChIKey: NVDOAEUQMOJQDI-JKSUJKDBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2A expressed in Xenopus oocytes
Measurement: Ki = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 390.42, ALogP 0.85, HBA 5, HBD 3, PSA 124.01, QED 0.69
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3c(c2)CCc2cc(Br)ccc2-3)[C@H]1C(=O)O
InChIKey: HRIUAKLNJFGFHN-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2A expressed in Xenopus oocytes
Measurement: Ki = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 459.3, ALogP 2.17, HBA 4, HBD 3, PSA 106.94, QED 0.65
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(Cl)cc2Cl)c(-c2ccc(N)cc2)n1
InChIKey: CTWMONZOQPBQSN-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 376.24, ALogP 4.61, HBA 5, HBD 1, PSA 70.14, QED 0.53
Compound (SMILES): CCN(CC)C(=O)c1cn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)n1
InChIKey: WWDOVXBGLHLBKB-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 422.74, ALogP 5.98, HBA 3, HBD 0, PSA 38.13, QED 0.51
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(Cl)cc2Cl)c(-c2ccc(I)cc2)n1
InChIKey: XMPGJQRGABEVNV-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 487.12, ALogP 5.63, HBA 4, HBD 0, PSA 44.12, QED 0.35
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3ccc4ccccc4c3c2)[C@H]1C(=O)O
InChIKey: VVUAQPXBYDYTDF-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2A expressed in Xenopus oocytes
Measurement: Ki = 14190 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6