lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc2c(c1)CCCC2Cn1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1
InChIKey: FWZGUENIXIAOCS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JMJD3 (1043 to end residues) expressed in baculovirus infected Sf9 cells using H3K27me3-biotin labelled peptide as substrate measured after 20 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.42, ALogP 5.01, HBA 5, HBD 1, PSA 72.28, QED 0.45
Compound (SMILES): CC(C)(C)c1cc(C(=O)CNCC2CCN(Cc3ccccc3)CC2)cc(C(C)(C)C)c1O
InChIKey: BAJOYHCPUXVMBH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate incubated for 5 mins followed by substrate addition measured after 180 secs by Ellman's method
Measurement: IC50 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 450.67, ALogP 5.67, HBA 4, HBD 2, PSA 52.57, QED 0.53
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3ccc(N(C(F)F)S(C)(=O)=O)cn23)CC1
InChIKey: KNKOVYGHFHGUGP-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P14672
Assay: Inhibition of human GluT4 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 546.43, ALogP 3.96, HBA 6, HBD 0, PSA 78.23, QED 0.44
Compound (SMILES): CCOC(=O)C(CC)n1c(=O)c2cc(OC)c(OC)cc2c2cnc3[nH]ccc3c21
InChIKey: GKSIIYKLDPQIAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method
Measurement: IC50 = 1.91 nM (pChEMBL 8.720000267028809)
Descriptors: MW 409.44, ALogP 3.56, HBA 7, HBD 1, PSA 95.44, QED 0.39
Compound (SMILES): O=C(O)c1ccnc(-n2nc(Cc3cccc(Cl)c3)cc2O)c1
InChIKey: PGGZJPSKNCZXFH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in Escherichia coli using H3K36me2-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 329.74, ALogP 2.92, HBA 5, HBD 2, PSA 88.24, QED 0.77
Compound (SMILES): N=C1N[C@H]2[C@H](CN3C(=O)CCC3=O)NC(=N)N3C[C@H](NC(=O)c4cccc(C(F)(F)F)c4)C(O)(O)[C@]23N1
InChIKey: KNGVCVURGYFVEP-UPDUFCCMSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell patch clamp electrophysiology recording
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 524.46, ALogP -1.95, HBA 7, HBD 8, PSA 193.97, QED 0.16
Compound (SMILES): O=c1cc(-c2ccc(OCCCc3cn(CCOCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)cc2)oc2cc(F)ccc12
InChIKey: YGWJMGQTQWNJDQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in human LCC6MDR cells assessed as reversal of paclitaxel resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 68.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 673.7, ALogP 7.07, HBA 10, HBD 0, PSA 118.82, QED 0.11
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1cc(=O)c2ccccc2o1
InChIKey: ADKJHJNFROJLTD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine as substrate pretreated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 390.48, ALogP 3.83, HBA 4, HBD 1, PSA 62.55, QED 0.69
Compound (SMILES): c1nc(N[C@H]2CC[C@H](N3CCOCC3)CC2)c2c(C3CCOCC3)ccn2n1
InChIKey: XSAXTTCUKKONOS-IYARVYRRSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human KARPAS299 cells assessed as reduction in IL-1 stimulated IRAK4 phosphorylation at Thr345/Ser346 residues preincubated for 1 hr followed by IL-1 stimulation for 10 mins by flow cytometry analysis
Measurement: IC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 385.51, ALogP 2.68, HBA 7, HBD 1, PSA 63.92, QED 0.87
Compound (SMILES): CCOc1cc(/C=C2\SC(=S)N(c3ccccc3)C2=O)cc([N+](=O)[O-])c1O
InChIKey: LTLFPXYAISHPAS-GDNBJRDFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 group M subtype B reverse transcriptase p66 R448A mutant RNase H activity using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabsyl-labeled DNA hybrid as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 11280 nM (pChEMBL 4.949999809265137)
Descriptors: MW 402.45, ALogP 4.1, HBA 7, HBD 1, PSA 92.91, QED 0.35
Compound (SMILES): C#CCn1ccc2ccc(OC(=O)N(CC)CC)cc21
InChIKey: JRQMMDMQIHYKOY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate pretreated for 10 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 270.33, ALogP 3.12, HBA 3, HBD 0, PSA 34.47, QED 0.8
Compound (SMILES): Fc1cccc(F)c1-c1cn2c(CN3CCOCC3)c(-c3ccc(Cl)cc3)nc2cn1
InChIKey: WSTMZWSHSKEFPY-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P14672
Assay: Inhibition of human GluT4 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 440.88, ALogP 4.83, HBA 5, HBD 0, PSA 42.66, QED 0.46
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3cncc(C(F)(F)F)n3)n2)CC1
InChIKey: SUGBJFIPDULVRS-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 16 hrs incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry based cofactor depletion assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 493.43, ALogP 5.33, HBA 7, HBD 2, PSA 88.51, QED 0.54
Compound (SMILES): Cc1ccc(-c2cc(N)nn2-c2cc(C(=O)O)ccn2)cc1
InChIKey: RARDAFAMJQBDBC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Jarid1A Assay: The enzymatic assay of Jarid1A activity is based upon Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The ability of test compounds to inhibit the activity of Jarid1A was determined in 384-well plate format under the following reaction conditions: 1 nM Jarid1A, 300 nM H3K4me3-biotin labeled peptide (Anaspec cat #64357), 2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, and 2 μM ammonium iron(II) sulfate. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-mono- or di-methylated histone H3 lysine 4 (H3K4me1-2) antibody (PerkinElmer) in the presence of 5 mM EDTA in LANCE detection buffer (PerkinElmer) at a final concentration of 25 nM and 1 nM, respectively. The assay reaction was initiated by the following: 2 μl of the mixture of 900 nM H3K4me3-biotin labeled peptide and 6 μM alpha-ketoglutaric acid with 2 μl of 11-point serial diluted inhibitor in 3% DMSO was added to each well of plate, followed by the addition of 2 μl of 3 nM Jarid1A to initiate the reaction. The reaction mixture was incubated at room temperature for 30 minutes, and terminated by the addition of 6 μl of 5 mM EDTA in LANCE detection buffer containing 50 nM Phycolink Streptavidin-allophycocyanin and 2 nM Europium-anti-H3K4me1-2 antibody. Plates were read by EnVisionMultilabel Reader in TR-FRET mode (excitation at 320 nm, emission at 615 nm and 665 nm) after 1 hour incubation at room temperature. A ratio was calculated (665/615) for each well and fitted to determine inhibition constant (IC50).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 294.31, ALogP 2.52, HBA 5, HBD 2, PSA 94.03, QED 0.77
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)NO
InChIKey: JBRXAABLLKSMEZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 using poly(Glu:Tyr)(4:1) as substrate preincubated for 20 mins followed by [gamma33P]ATP addition measured after 120 mins by ion exchange filter paper method
Measurement: IC50 = 80.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 518.62, ALogP 4.51, HBA 8, HBD 4, PSA 128.71, QED 0.16
Compound (SMILES): CN1C(=O)C(=NNC(=O)c2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: FBFHQZQEXHSVOI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 65.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 358.38, ALogP 0.44, HBA 5, HBD 2, PSA 121.93, QED 0.77
Compound (SMILES): Fc1ccccc1Cn1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1
InChIKey: KNEMBLMOWACLIK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JMJD3 (1043 to end residues) expressed in baculovirus infected Sf9 cells using H3K27me3-biotin labelled peptide as substrate measured after 20 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.33, ALogP 3.94, HBA 5, HBD 1, PSA 72.28, QED 0.54
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCC(C)(C)C
InChIKey: WKMHEARXBRSJJH-RYPRDGIYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of human 20S constitutive proteasome beta-1 using Z-LLE-betaNA as substrate incubated for 15 mins measured for 45 mins by fluorescence assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 729.88, ALogP 4.08, HBA 8, HBD 6, PSA 184.19, QED 0.14
Compound (SMILES): CCNC(=O)NCC1(C)CCc2ccc3ccc(OC)cc3c21
InChIKey: GEPMWQKOJVVCJX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human MT1 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 312.41, ALogP 3.37, HBA 2, HBD 2, PSA 50.36, QED 0.91
Compound (SMILES): C[C@H](Nc1nc(Nc2ccnc(C3(C#N)CC3)c2)nc(-c2cccc(C(F)(F)F)n2)n1)C(F)(F)F
InChIKey: HJCRKYCQHOQKKS-NSHDSACASA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant in human TS603 cells assessed as reduction in 2-HG formation incubated for 48 hrs by LC-MS method
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 494.4, ALogP 5.01, HBA 8, HBD 2, PSA 112.3, QED 0.46
Compound (SMILES): Cn1nccc1[C@H]1CCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIKey: IQETYCXHLGJUJR-WBMJQRKESA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of human NaV1.1/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.91, ALogP 3.52, HBA 7, HBD 1, PSA 99, QED 0.62
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCCN(C)C)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: CZBLCWRHUVVYLZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 598.14, ALogP 6.77, HBA 7, HBD 1, PSA 75.98, QED 0.18
Compound (SMILES): CC(=O)N1CCN(Cc2ccc3oc(-c4cccc(-c5ccccc5)c4)cc(=O)c3c2)CC1
InChIKey: RYMBONHQPVFNSG-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.53, ALogP 4.79, HBA 4, HBD 0, PSA 53.76, QED 0.46
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCC[C@@H]3C(=O)O)cc2Cl)cccc1-c1ccncc1
InChIKey: VEURWADMXHMUAU-WJOKGBTCSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 582.1, ALogP 7.18, HBA 6, HBD 1, PSA 95.68, QED 0.21
Compound (SMILES): Fc1ccc(N2CCCn3nc(N[C@@H]4[C@@H]5CC[C@H]4CN(c4ccnc(C(F)(F)F)c4)C5)nc32)cc1F
InChIKey: YWUYDCHWTPNMBF-USGNIVHTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 505.5, ALogP 4.84, HBA 7, HBD 1, PSA 62.11, QED 0.51
Compound (SMILES): Cc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)c1
InChIKey: IADNEAHKTOVOBX-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 409.93, ALogP 4.07, HBA 7, HBD 2, PSA 69.21, QED 0.66
Compound (SMILES): Cl.FC(F)(F)c1ccc(OC[C@@H]2C[C@H]3C[C@H]3N2)cn1
InChIKey: SQVLWPBVVCZTQY-ANYFZDTESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 258.24, ALogP 2.23, HBA 3, HBD 1, PSA 34.15, QED 0.9
Compound (SMILES): Cc1ccccc1Nc1nc(NC2CCCCC2)ncc1Cl
InChIKey: PUULEZVGOCFGSJ-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.84, ALogP 4.93, HBA 4, HBD 2, PSA 49.84, QED 0.84
Compound (SMILES): Cc1ccccc1Nc1nc(NCc2ccco2)ncc1Cl
InChIKey: VRYINYCKUKGOPP-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.78, ALogP 4.39, HBA 5, HBD 2, PSA 62.98, QED 0.73
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C(=O)N[C@@H](CC2CCNCC2)C(=O)N2CCN(c3ccncc3)CC2)cc2cn[nH]c12
InChIKey: GONXFONBYFBWQQ-SAIUNTKASA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Radioligand Binding Assay: Human CGRP receptors expressed (consisting of CRLR and RAMP1) in insect Sf21 cell membrane homogenates were re-suspended in the binding buffer (10 mM HEPES, pH 7.4, 5 mM MgCl2, 0.2% BSA) to a final assay concentration of 0.6 μg protein per well. Saturation isotherms were determined by the addition of various concentrations of 3H-telcagepant (Ho et al, The Lancet, 2008, 372, 2115) (in a total reaction volume of 250 μL) for 60 min at rt. At the end of the incubation, membranes were filtered onto a unifilter, a 96-well white microplate with bonded GF/B filter pre-incubated with 0.5% PEI, with a Tomtec cell harvester and washed 5 times with distilled water. Non-specific binding (NSB) was measured in the presence of 10 nM MK-3207 hydrochloride (CAS No. 957116-20-0). Radioactivity on the filter was counted (1 min) on a microbeta counter after addition of 50 μL of scintillation fluid. For inhibition experiments, membranes were incubated with 0.5 nM 3H-telcagepant and 10 concentrations of the inhibitory compound (0.001-10 μM). IC50 values were derived from the inhibition curve and the affinity constant (Ki) values were calculated using the Cheng-Prussoff equation (Cheng et al, Biochem. Pharmacol. 1973, 22, 3099-3108). The pKi values (where pKi=−log10 Ki) of certain compounds of the invention are tabulated below.
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 762.92, ALogP 2.49, HBA 10, HBD 5, PSA 189.27, QED 0.14
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: ORKAKWRVOOOMDD-GUQASDBOSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin-D1 using RB protein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 1016.33
Compound (SMILES): COc1ccc(OCC2c3sccc3CCN2C(=O)/C=C/C(F)(F)F)cc1
InChIKey: NLSQSCUGQPRTKT-RMKNXTFCSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 397.42, ALogP 4.38, HBA 4, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCN(C(C)C)CC3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: OVRJHYIGULSVLA-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 638.21, ALogP 7.64, HBA 7, HBD 0, PSA 67.19, QED 0.18
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CC(=O)NCCOCCOCCOCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6nc(C)cs6)cc5)C(C)(C)C)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: HZABJFRMYVCNTG-WQWXKHITSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin-D1 using RB protein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 1135.4
Compound (SMILES): CCN1CCc2cc(-c3c(C)nc4c(OCc5ccccc5)cccn34)ccc2C1=O.Cl
InChIKey: PYVPWCOTBDSZAO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 411.51, ALogP 4.91, HBA 4, HBD 0, PSA 46.84, QED 0.47
Compound (SMILES): COc1ccc(OC[C@H]2c3cccn3CCN2C(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: GIZLYZGHJCGILX-NRFANRHFSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 430.43, ALogP 4.79, HBA 4, HBD 0, PSA 43.7, QED 0.58
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1ccncc1
InChIKey: VEURWADMXHMUAU-HKBQPEDESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 582.1, ALogP 7.18, HBA 6, HBD 1, PSA 95.68, QED 0.21
Compound (SMILES): Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(C)(CO)C(=O)O)cc2Cl)cccc1-c1cnc2ccccc2n1
InChIKey: KJGBSKXWCFJEDI-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human C-terminal Ig-Fc-tagged PD1 (Leu25 to Gln167 residues) expressed in HEK293 cells/human C-terminal epitope-His-tagged PDL1 (Phe19 to Arg238 residues) expressed in HEK293 cells protein-protein interaction preincubated for 15 mins with PDL1 followed by PD1 addition and measured after 15 mins by APC-labeled anti-His antibody/Eu-labeled anti-human IgG based HTRF assay
Measurement: IC50 = 118.5 nM (pChEMBL 6.929999828338623)
Descriptors: MW 624.1, ALogP 5.61, HBA 9, HBD 3, PSA 150.48, QED 0.16
Compound (SMILES): Cc1nsc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OCC4COC4)cccn3n2)n1
InChIKey: RYPQDXHJYSMRJB-SCAQPMJSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production after 24 hrs by Alphalisa assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 427.53, ALogP 2.24, HBA 10, HBD 1, PSA 89.7, QED 0.64
Compound (SMILES): COc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCN3c2ccc(F)c(F)c2)ccn1
InChIKey: PDOHVGKIOMMAAD-MFKICJERSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 467.52, ALogP 3.83, HBA 8, HBD 1, PSA 71.34, QED 0.61
Compound (SMILES): Cc1c(/C=C/C(=O)c2cc(CN3CCN(C4CC4)CC3)ccc2O)cccc1-c1ccccc1
InChIKey: GHQJVWOEXDMVFX-RVDMUPIBSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 452.6, ALogP 5.54, HBA 4, HBD 1, PSA 43.78, QED 0.38
Compound (SMILES): C=Cc1nnc(-c2cncc(OC[C@@H]3C[C@H]4C[C@H]4N3)c2)o1
InChIKey: XXNSALWHIQROJE-XHVZSJERSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 2657 nM (pChEMBL 5.579999923706055)
Descriptors: MW 284.32, ALogP 1.9, HBA 6, HBD 1, PSA 73.07, QED 0.9
Compound (SMILES): Cl.c1cc(OC[C@@H]2C[C@H]3C[C@H]3N2)ccn1
InChIKey: KCKLIDLSXCJDEL-WUKJGCQFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 190.25, ALogP 1.21, HBA 3, HBD 1, PSA 34.15, QED 0.78
Compound (SMILES): Cc1cccc([C@H]2CC[C@@H](C(C)(C)C#N)N2C(=O)CNC(=O)c2ccc(Cc3cc(C)n[nH]c3=O)c(C)c2)c1
InChIKey: LHCOLCAUMRHKNE-SXOMAYOGSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Inhibition of human CLR/RAMP1
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 525.65, ALogP 4.3, HBA 5, HBD 2, PSA 118.95, QED 0.48
Compound (SMILES): Cc1nsc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OCCC(F)(F)F)cccn3n2)n1
InChIKey: AAEAOCANLCADJJ-AGGWBTHJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production after 24 hrs by Alphalisa assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 453.49, ALogP 3.55, HBA 9, HBD 1, PSA 80.47, QED 0.61
Compound (SMILES): N=C(N)NCCn1c(=O)c2cc(F)c(N3CC[C@@H](CN)C3)cc2n(C2CC2)c1=O
InChIKey: HGGJCEBTWMDSNA-NSHDSACASA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase assessed as supercoiling activity by fluorescence assay relative to control
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 403.46, ALogP -0.09, HBA 7, HBD 4, PSA 135.16, QED 0.39
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN[C@H](CO)C(=O)O)cc2Cl)cccc1-c1ccccc1
InChIKey: QOBZZTLRKOANDJ-GDLZYMKVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 557.05, ALogP 5.88, HBA 6, HBD 3, PSA 111.81, QED 0.2
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(NCCc4ccc(F)cc4)n3)nc2)CC1
InChIKey: NHILCOWNFYBFAC-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.94, ALogP 3.81, HBA 7, HBD 2, PSA 69.21, QED 0.58
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(F)cc4)cccn23)cn1.Cl
InChIKey: WXMYYDOXYKITEL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 404.45, ALogP 4.17, HBA 5, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN[C@H](CO)C(=O)O)cc2Cl)cccc1-c1cccnc1
InChIKey: NCSBPKRMLGFVBB-MUUNZHRXSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 >= 10 nM (pChEMBL 8)
Descriptors: MW 558.03, ALogP 5.28, HBA 7, HBD 3, PSA 124.7, QED 0.21
Compound (SMILES): Cl.Clc1cncc(OC[C@@H]2C[C@@H]3C[C@@H]3N2)c1
InChIKey: PVKSBMPVAXOXOX-UVXXMUEBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 327.1 nM (pChEMBL 6.489999771118164)
Descriptors: MW 224.69, ALogP 1.86, HBA 3, HBD 1, PSA 34.15, QED 0.85
Compound (SMILES): Cl.Clc1cncc(OC[C@@H]2C[C@H]3C[C@H]3N2)c1
InChIKey: PVKSBMPVAXOXOX-MRALAVQDSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in IMR32 cell membrane by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 224.69, ALogP 1.86, HBA 3, HBD 1, PSA 34.15, QED 0.85
Compound (SMILES): N=C(N)NCc1ccc(OCCOCCOCCOCCOCCOCCOCCn2cc(COc3c(I)cc(Oc4c(I)cc(CC(=O)O)cc4I)cc3I)nn2)cc1
InChIKey: DVWARFPIVDNTDK-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to purified integrin alphaVbeta3 receptor (unknown origin) incubated for 2 hrs
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 1284.46
Compound (SMILES): Cc1noc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OCC(F)(F)F)cccn3n2)n1
InChIKey: VHRKRBVEDXESKH-DABQJJPHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production after 24 hrs by Alphalisa assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 423.4, ALogP 2.69, HBA 9, HBD 1, PSA 93.61, QED 0.67
Compound (SMILES): COc1ccc(-c2cnn3c(N)c(-c4ccccc4)c(NC4CCN(C)CC4)nc23)cc1OC
InChIKey: ZVVQDNWRXSSQDL-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of KIF5B-RET (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-luciferase reporter gene assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 458.57, ALogP 4.17, HBA 8, HBD 2, PSA 89.94, QED 0.45
Compound (SMILES): C[C@H](NCCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C)c1ccccc1
InChIKey: KBZIXQMCFUPDIW-SAYMFLDTSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Allosteric activation of AMPK alpha2/beta1/gamma1 in human HepG2 cells by scintillation proximity assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 521.83, ALogP 7.69, HBA 3, HBD 3, PSA 52.49, QED 0.25
Compound (SMILES): Cc1nnc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(O[C@@H](C)C(F)(F)F)ccc(C(F)(F)F)n3n2)o1
InChIKey: PPZKUFDGGKRNJA-BTABJRDXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production after 24 hrs by Alphalisa assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 505.42, ALogP 4.1, HBA 9, HBD 1, PSA 93.61, QED 0.52
Compound (SMILES): CN1[C@H](COc2ccc(F)nc2)C[C@H]2C[C@H]21.Cl
InChIKey: HCAFEGSVFNNWSQ-WUKJGCQFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 222.26, ALogP 1.69, HBA 3, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): CC(=O)N1CCN(Cc2ccc3oc(-c4cccc(-c5ccccc5)c4C)cc(=O)c3c2)CC1
InChIKey: PIGZQMVRYPETNJ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.55, ALogP 5.1, HBA 4, HBD 0, PSA 53.76, QED 0.43
Compound (SMILES): FC(F)(F)COc1cccn2nc(N[C@@H]3[C@@H]4CC[C@H]3CN(c3ccnc(C(F)(F)F)c3)C4)nc12
InChIKey: VHCFIFNXNHPLHF-FVCICTRLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production after 24 hrs by Alphalisa assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 486.42, ALogP 4.41, HBA 7, HBD 1, PSA 67.58, QED 0.54
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C(=O)N[C@@H](CCCCN)C(=O)N2CCN(c3ccncc3)CC2)cc2cn[nH]c12
InChIKey: PDCKQHZWVCORCM-IOWSJCHKSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [3H]telcagepant from recombinant human CLR/RAMP1 expressed in Sf21 insect cell membranes measured after 60 mins by microbeta scintillation counting method
Measurement: Ki = 0.02512 nM (pChEMBL 10.600000381469727)
Descriptors: MW 736.88, ALogP 2.22, HBA 10, HBD 5, PSA 203.26, QED 0.12
Compound (SMILES): Cc1nsc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OCCCC(F)(F)F)cccn3n2)n1
InChIKey: ONBGPUYSPIJKCI-MIFYACCESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production after 24 hrs by Alphalisa assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 467.52, ALogP 3.94, HBA 9, HBD 1, PSA 80.47, QED 0.53
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCN3c2ccc(F)c(F)c2)cnn1
InChIKey: UFJBAKZXPBBJTL-VPTLXERWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 452.51, ALogP 3.52, HBA 8, HBD 1, PSA 75, QED 0.65
Compound (SMILES): CN1C(C)(C)CC(Nc2nc3c(-c4ccc(C(=O)N5CCN(S(C)(=O)=O)CC5)cc4)cnn3c(N)c2-c2ccccc2)CC1(C)C
InChIKey: WOEVJDXDZJWENO-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P33176
Assay: Inhibition of KIF5B-RET (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-luciferase reporter gene assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 644.85, ALogP 4.43, HBA 9, HBD 2, PSA 129.17, QED 0.32
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1cc(=O)c2cc(CN3CCN(CC4CC4)CC3)ccc2o1
InChIKey: JPDWACFPWQIRAN-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.61, ALogP 5.96, HBA 4, HBD 0, PSA 36.69, QED 0.35
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCCNC(=O)OC(C)(C)C)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: VCINJGPTJBYPJH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 = 55.9 nM (pChEMBL 7.25)
Descriptors: MW 670.21, ALogP 7.73, HBA 8, HBD 2, PSA 111.07, QED 0.15
Compound (SMILES): Cc1nccc(-c2cc(-c3nnc[nH]3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)n1
InChIKey: UKNFKMCRDXQKMX-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 454.44, ALogP 4.71, HBA 7, HBD 1, PSA 98.06, QED 0.42
Compound (SMILES): COc1cc(C(=O)N2CCCC(Cc3ccc(F)cc3)C2)ccc1-n1cnc(C)c1
InChIKey: ADZFHVHIVAENEZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in HEK293 cells transfected with human APP with Swedish and London familial AD mutation assessed as reduction in Abeta42 levels incubated for 5 hrs by sandwich immuno-assay
Measurement: IC50 = 1554 nM (pChEMBL 5.809999942779541)
Descriptors: MW 407.49, ALogP 4.42, HBA 4, HBD 0, PSA 47.36, QED 0.63
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C)n3)cc2)CC1
InChIKey: ZOXAHJDWPZAVSF-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 422.96, ALogP 5.07, HBA 6, HBD 2, PSA 56.32, QED 0.58
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)C(=O)N1CCN(c2ccncc2)CC1
InChIKey: YYSNPBLETNIGCW-IOWSJCHKSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Inhibition of human CLR/RAMP1
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 855.63, ALogP 3.88, HBA 9, HBD 5, PSA 181.92, QED 0.13
Compound (SMILES): Cc1nsc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OCC(F)(F)F)cccn3n2)n1
InChIKey: QRNBVQVYYYFGKJ-DABQJJPHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production after 24 hrs by Alphalisa assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 439.47, ALogP 3.16, HBA 9, HBD 1, PSA 80.47, QED 0.65
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC(C)(C)C(=O)O)cc2Cl)cccc1-c1ccccc1
InChIKey: YZPKZNFXWGTUGO-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 555.07, ALogP 7.3, HBA 5, HBD 2, PSA 91.58, QED 0.2
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(N)c3)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: QUDFJWGWCAJQGK-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 454.44, ALogP 4.59, HBA 7, HBD 2, PSA 111.19, QED 0.4
Compound (SMILES): CCNC(=O)c1ccc(-c2c(COC)nc3c(OCc4ccccc4)cccn23)cn1.Cl
InChIKey: HXGXBOFAVVCBGZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 416.48, ALogP 3.87, HBA 6, HBD 1, PSA 77.75, QED 0.47
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1Cl
InChIKey: BBLVFPOHOSTURO-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 395.89, ALogP 4.76, HBA 6, HBD 2, PSA 62.31, QED 0.65
Compound (SMILES): C[C@@]12C[C@@H]1CC(COc1ccc(Cl)nc1)N2.Cl
InChIKey: REOJUEVXTOFZIH-XPVGXOBFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 6881.3 nM (pChEMBL 5.159999847412109)
Descriptors: MW 238.72, ALogP 2.25, HBA 3, HBD 1, PSA 34.15, QED 0.82
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cn2)ncc1Cl
InChIKey: QFTKYJVUSSEJCS-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 395.9, ALogP 3.73, HBA 7, HBD 3, PSA 78, QED 0.61
Compound (SMILES): CC(=O)N1CCN(Cc2ccc(O)c(C(=O)/C=C/c3cccc(-c4ccc5c(c4)OCCO5)c3C)c2)CC1
InChIKey: LJJXQSLFWWKJQH-JXMROGBWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 512.61, ALogP 4.7, HBA 6, HBD 1, PSA 79.31, QED 0.38
Compound (SMILES): CCC(=O)N1CCN(c2nc(-c3cnn(C)c3)ncc2C#N)C[C@H]1C
InChIKey: ZWGCULJAABCIOL-GFCCVEGCSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged p110delta/untagged full-length p85alpha expressed in baculovirus infected Sf21 cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 339.4, ALogP 1.2, HBA 7, HBD 0, PSA 90.94, QED 0.83
Compound (SMILES): COc1ccc(OCC2c3cc(OC)c(OC)cc3CC(=O)N2Cc2cccc(Cl)c2)cc1
InChIKey: GZKUICXWEXXVBN-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 467.95, ALogP 5.07, HBA 5, HBD 0, PSA 57.23, QED 0.46
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C#N)nc3c(OCc4ccccc4)cccn23)cn1
InChIKey: DPMAYZYGRXTFCR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 397.44, ALogP 3.6, HBA 6, HBD 1, PSA 92.31, QED 0.54
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CC(O)C(CO)C3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: HQGSDLPFDSFMOE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 627.14, ALogP 5.9, HBA 8, HBD 2, PSA 104.41, QED 0.22
Compound (SMILES): NCCn1c(=O)c2cc(F)c(N3CC[C@@H](CN)C3)cc2n(C2CC2)c1=O
InChIKey: JUUURRLXRQVHAX-NSHDSACASA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase assessed as supercoiling activity by fluorescence assay relative to control
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.42, ALogP 0.38, HBA 7, HBD 2, PSA 99.28, QED 0.8
Compound (SMILES): COc1cccn2nc(N[C@@H]3[C@@H]4CC[C@H]3CN(c3nc(C)ns3)C4)nc12
InChIKey: ZIARXDKGCMMEGA-DABQJJPHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production after 24 hrs by Alphalisa assay
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 371.47, ALogP 2.22, HBA 9, HBD 1, PSA 80.47, QED 0.75
Compound (SMILES): COc1ccc(OCC2c3cccn3CCN2C(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: GIZLYZGHJCGILX-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 430.43, ALogP 4.79, HBA 4, HBD 0, PSA 43.7, QED 0.58
Compound (SMILES): CCC(NC(=O)/C=C/c1ccc(-n2cnc(C)c2)c(OC)c1)c1ccc(F)cc1
InChIKey: VJYXYOVHCOPMGX-WUXMJOGZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in HEK293 cells transfected with human APP with Swedish and London familial AD mutation assessed as reduction in Abeta42 levels incubated for 5 hrs by sandwich immuno-assay
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 393.46, ALogP 4.61, HBA 4, HBD 1, PSA 56.15, QED 0.6
Compound (SMILES): Cc1ccc(OC[C@@H]2C[C@H]3C[C@H]3N2)cn1.Cl
InChIKey: YCFGXCSZPHTCMX-QWKNWCOOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 204.27, ALogP 1.52, HBA 3, HBD 1, PSA 34.15, QED 0.81
Compound (SMILES): C[C@@]12C[C@@H]1CC(COc1cncc(Cl)c1)N2.Cl
InChIKey: JVXSQTVSFISMAP-UAVCWFRUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 577.4 nM (pChEMBL 6.239999771118164)
Descriptors: MW 238.72, ALogP 2.25, HBA 3, HBD 1, PSA 34.15, QED 0.88
Compound (SMILES): C[C@H](CCCNCCN1CCNCC1)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
InChIKey: ICMYMFSWZXUDFV-GVOOPAHWSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Allosteric activation of AMPK alpha2/beta1/gamma1 in human HepG2 cells by scintillation proximity assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 529.85, ALogP 4.83, HBA 5, HBD 4, PSA 67.76, QED 0.27
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CC(C)(O)C3)cc2Cl)cccc1-c1ccccc1
InChIKey: YGGBSWIMQWYPRQ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 539.08, ALogP 6.91, HBA 5, HBD 1, PSA 65.72, QED 0.25
Compound (SMILES): Cc1noc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OCC(F)(F)C(F)(F)F)cccn3n2)n1
InChIKey: SACXAYXNJDLYGA-DABQJJPHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production after 24 hrs by Alphalisa assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 473.41, ALogP 3.32, HBA 9, HBD 1, PSA 93.61, QED 0.55
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccc(C(C)(C)C)cc4)n3)nc2)CC1
InChIKey: ZWZDGQSAMQVAHB-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 452.01, ALogP 5.06, HBA 7, HBD 2, PSA 69.21, QED 0.56
Compound (SMILES): Cn1nccc1[C@H]1CCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIKey: IQETYCXHLGJUJR-WBMJQRKESA-N
Target: Sodium channel protein type 5 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of human NaV1.5/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.91, ALogP 3.52, HBA 7, HBD 1, PSA 99, QED 0.62