lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2CC(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChIKey: PWXAIRIXMQTTSE-DCFHFQCYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in human U87MG cells assessed as reduction in 2-hydroxyglutarate production by LC-MS/MS analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 597, ALogP 4.71, HBA 6, HBD 1, PSA 119.29, QED 0.4
Compound (SMILES): O=C(O)c1ccnc(-c2cn(Cc3ccc(F)cc3)cn2)c1
InChIKey: TYQVGBHPIVDCJP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of recombinant human N-terminal His-tagged JMJD2A (1 to 350 residues) expressed in Escherichia coli using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 297.29, ALogP 2.83, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): Cc1ccc(CN2C(=O)C(=NNC(=O)c3ccc(S(N)(=O)=O)cc3)c3ccccc32)cc1
InChIKey: ZJDMHDUDIVULMB-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 = 78.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 448.5, ALogP 2.32, HBA 5, HBD 2, PSA 121.93, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(/N=c2\scc(-c3ccc(Cl)cc3Cl)n2-c2ccccc2)cc1
InChIKey: RWOGWGFZPPSAHY-DAFNUICNSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 by Lineweaver-Burk plot analysis
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 476.41, ALogP 5.39, HBA 5, HBD 1, PSA 77.45, QED 0.43
Compound (SMILES): FC(F)(F)c1[nH]nnc1-c1ccnc(-c2cn(CC3CCOc4ccccc43)cn2)c1
InChIKey: XZDINZFIWOOKIK-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 426.4, ALogP 4.32, HBA 6, HBD 1, PSA 81.51, QED 0.53
Compound (SMILES): COc1ccc(-c2cs/c(=N\c3ccc(S(N)(=O)=O)cc3)n2-c2ccccc2)cc1
InChIKey: CCMWVFHINAQHDU-GYHWCHFESA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 by Lineweaver-Burk plot analysis
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 437.55, ALogP 4.09, HBA 6, HBD 1, PSA 86.68, QED 0.51
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(-c2ccnc(C(F)(F)F)n2)n1)C(F)(F)F
InChIKey: OKFOLQBIBWUZIG-PHDIDXHHSA-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 449.28, ALogP 4.07, HBA 7, HBD 2, PSA 88.51, QED 0.67
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCCCc2ccc(F)cc2)CC1
InChIKey: UBNDBTRGSCEYOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human 5-HT2C receptor expressed in HEK293FlpIN cells by radioligand binding assay
Measurement: Ki = 2548 nM (pChEMBL 5.590000152587891)
Descriptors: MW 443.91, ALogP 6.19, HBA 2, HBD 1, PSA 23.47, QED 0.41
Compound (SMILES): COc1cc2c(=O)n([C@@H](C(=O)N3CC(C#N)C3)C(C)C)c3c4cc[nH]c4ncc3c2cc1OC
InChIKey: KOGMMWPHFNPQDE-OAQYLSRUSA-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 = 616.3 nM (pChEMBL 6.210000038146973)
Descriptors: MW 459.51, ALogP 3.23, HBA 7, HBD 1, PSA 113.24, QED 0.46
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCC2CCC(F)(F)CC2)c1
InChIKey: MBWGIVXATSPGAT-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 337.33, ALogP 3.17, HBA 5, HBD 1, PSA 77.24, QED 0.91
Compound (SMILES): CN(C)CCCn1cnc(-c2cc(C(=O)O)ccn2)c1
InChIKey: GRMUJVXRUPGPQV-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 274.32, ALogP 1.59, HBA 5, HBD 1, PSA 71.25, QED 0.87
Compound (SMILES): FC1(F)CCC(Nc2nc(Nc3cncc(C(F)(F)F)c3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: LRFCOIWENOAQEZ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) expressed in human U87MG 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 505.37, ALogP 5.71, HBA 7, HBD 2, PSA 88.51, QED 0.43
Compound (SMILES): COc1c(-c2ccccc2)oc2c(ccc3ccoc32)c1=O
InChIKey: JANBLZHPNGBWAO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 expressed in HEK293 cells using 3-cyano-7-ethoxycoumarin substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay relative to control
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 292.29, ALogP 4.21, HBA 4, HBD 0, PSA 52.58, QED 0.55
Compound (SMILES): Fc1cc(F)cc(Nc2nc(NC3CCC(F)(F)C3)nc(-c3nc(F)ccc3F)n2)c1
InChIKey: NODRFDKTDCPLDT-UHFFFAOYSA-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 440.35, ALogP 4.83, HBA 6, HBD 2, PSA 75.62, QED 0.44
Compound (SMILES): Cc1[nH]nc(N)c1-c1cccc(OC(F)(F)F)c1
InChIKey: TZWCJEQQTGCAPE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant full length human His-tagged IKKalpha expressed in baculovirus expression system using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.21, ALogP 2.87, HBA 3, HBD 2, PSA 63.93, QED 0.87
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1OC(=O)[C@H]1C(C)C)C(C)C)C(=O)O
InChIKey: PDPYJYDVMZXUKQ-ZDEQEGDKSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human immunoproteasome beta5 subunit using Suc-RLR-AMC as substrate pretreated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 681.1 nM (pChEMBL 6.170000076293945)
Descriptors: MW 356.42, ALogP 0.55, HBA 5, HBD 3, PSA 121.8, QED 0.55
Compound (SMILES): Cc1ccc(NC(=S)N/N=C/c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)cc1
InChIKey: OUIDNXRNIUBSAA-OPEKNORGSA-N
Target: Tyrosine-protein phosphatase YopH (SINGLE PROTEIN), Yersinia enterocolitica
UniProt: P15273
Assay: Inhibition of recombinant Yersinia enterocolitica YopH using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition and measured every minute for 10 mins by UV-VIS spectrophotometric analysis
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 437.87, ALogP 6.25, HBA 3, HBD 2, PSA 49.56, QED 0.29
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1C=C[C@@](C)(O)C[C@@H]21
InChIKey: PGZISGZFEFJPOZ-WHSLLNHNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human full length CB2 receptor expressed in HEK293 cell membranes after 90 mins by topcount method
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 330.47, ALogP 4.71, HBA 3, HBD 2, PSA 49.69, QED 0.62
Compound (SMILES): C=C1C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H]([C@H](OC(=O)[C@@H](NC(C)=O)[C@H](O)C(C)C)C(C)C)C(=O)N(C)[C@@H]([C@@H](C)OC)C(=O)OC[C@H](NC(C)=O)C(=O)O[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: WRGMBKWSZGVFLV-MJZZTYLPSA-N
Target: Guanine nucleotide-binding protein subunit alpha-11 (SINGLE PROTEIN), Homo sapiens
UniProt: P29992
Assay: Inhibition of recombinant human Gq/11 coupled N-terminal 3His-tagged M1 receptor expressed in CHOK1 cells assessed as reduction in carbachol-induced IP1 accumulation pretreated for 1 hr followed by carbachol addition and subsequent incubation for 1 hr at 37 degC measured after 15 mins at room temperature by HTRF assay
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 946.07, ALogP -1.04, HBA 15, HBD 5, PSA 285.69, QED 0.1
Compound (SMILES): COc1ccccc1NC(=O)Nc1cc(S(N)(=O)=O)ccc1O
InChIKey: TYTZFKRSGVNIDM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 assessed as enzyme inhibitor complex formation preincubated for 15 mins and measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydrase assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 337.36, ALogP 1.69, HBA 5, HBD 4, PSA 130.75, QED 0.63
Compound (SMILES): COc1ccc(OC[C@H]2c3cccn3CC(=O)N2Cc2cccc(F)c2)cc1
InChIKey: AQEMZTCFTYISLD-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 380.42, ALogP 3.8, HBA 4, HBD 0, PSA 43.7, QED 0.65
Compound (SMILES): CC(=O)N1[C@H](COc2ccc(Cl)nc2)C[C@H]2C[C@H]21.Cl
InChIKey: PMFAONAOYLHALG-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.73, ALogP 2.12, HBA 3, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN[C@H](C(=O)O)[C@@H](C)O)cc2Cl)cccc1-c1ccccc1
InChIKey: HQLXLYKMGOZHJV-KCEHZKJRSA-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 571.07, ALogP 6.27, HBA 6, HBD 3, PSA 111.81, QED 0.18
Compound (SMILES): CNCCC[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
InChIKey: MZYLCQHXATYZAN-LPINDTCESA-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 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 431.71, ALogP 5.56, HBA 3, HBD 3, PSA 52.49, QED 0.39
Compound (SMILES): COc1ccc(OCC2c3ccc(OCC(C)C)cc3CC(=O)N2Cc2cccc(Cl)c2)cc1
InChIKey: JIRQOXSBFJIFOI-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 480, ALogP 6.09, HBA 4, HBD 0, PSA 48, QED 0.37
Compound (SMILES): COc1ccc(OC[C@H]2c3cccn3CC(=O)N2Cc2cccc(C(F)(F)F)c2)cc1
InChIKey: ICTAFEYOSOHQHR-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 430.43, ALogP 4.68, HBA 4, HBD 0, PSA 43.7, QED 0.57
Compound (SMILES): CN1C(C)(C)CC(Nc2nc3c(-c4ccc(C(=O)N5C[C@@H]6C[C@H]5CO6)cc4)cnn3c(N)c2-c2ccccc2)CC1(C)C
InChIKey: CRQNIBKIWTWDFL-UIOOFZCWSA-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 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 579.75, ALogP 5.32, HBA 8, HBD 2, PSA 101.02, QED 0.33
Compound (SMILES): CCOC(=O)c1cnn2c(=O)n(CC)c3cc(N4CC[C@@H](CN)C4)c(F)cc3c12
InChIKey: PDGGIMSISIISSX-LBPRGKRZSA-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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 401.44, ALogP 1.77, HBA 8, HBD 1, PSA 94.86, QED 0.66
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: COGUZYALRYMQTD-IBGZPJMESA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA1 expressed in baculovirus infected Sf9 insect cells using FRET-labeled Ser/Thr 12 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.7, ALogP 5.56, HBA 8, HBD 2, PSA 100.36, QED 0.29
Compound (SMILES): CCOC(=O)c1cc2c3cc(F)c(N4CC[C@@H](CN)C4)cc3n(CC)c(=O)n2n1
InChIKey: BNTHOWJVKSCCJV-LBPRGKRZSA-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 401.44, ALogP 1.77, HBA 8, HBD 1, PSA 94.86, QED 0.66
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: OIPRTBOJXKHIGX-SAIUNTKASA-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 = 0.1 nM (pChEMBL 10)
Descriptors: MW 756.87, ALogP 2.73, HBA 10, HBD 4, PSA 190.13, QED 0.16
Compound (SMILES): Cc1ncccc1OC[C@@H]1C[C@H]2C[C@H]2N1.Cl
InChIKey: FRYUUPBYKGHJSJ-PBDVDRNWSA-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 204.27, ALogP 1.52, HBA 3, HBD 1, PSA 34.15, QED 0.81
Compound (SMILES): Cl.c1cncc(OC[C@H]2NC[C@@H]3C[C@@H]32)c1
InChIKey: QKSQWKMGUYWHIX-LINSOWKESA-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 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 190.25, ALogP 1.07, HBA 3, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)CC(F)(F)C2)cc1
InChIKey: GAQVCXTZOSXWPY-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA1 expressed in baculovirus infected Sf9 insect cells using FRET-labeled Ser/Thr 12 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 561.68, ALogP 5.81, HBA 8, HBD 2, PSA 100.36, QED 0.26
Compound (SMILES): Cl.Clc1ccc(OC[C@@H]2C[C@H]3C[C@H]3N2)nn1
InChIKey: DFHHAHJESMMYIW-CGJXVAEWSA-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 = 4736 nM (pChEMBL 5.329999923706055)
Descriptors: MW 225.68, ALogP 1.26, HBA 4, HBD 1, PSA 47.04, QED 0.84
Compound (SMILES): Cc1nnc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCC3c2ccc(F)c(F)c2F)o1
InChIKey: UBJUQEJCMXFAOZ-LGKOSUOASA-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 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 459.48, ALogP 3.64, HBA 8, HBD 1, PSA 84.9, QED 0.6
Compound (SMILES): Cl.Clc1cncc(OCC[C@@H]2C[C@H]3C[C@H]3N2)c1
InChIKey: HMQTVDQNZDDJBJ-GMJSXADVSA-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 = 394.7 nM (pChEMBL 6.400000095367432)
Descriptors: MW 238.72, ALogP 2.25, HBA 3, HBD 1, PSA 34.15, QED 0.87
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCCC3c2cccc(C(F)(F)F)c2)ncn1
InChIKey: KLZJSICNBNPIOK-ZGSMLMOQSA-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 497.57, ALogP 5.04, HBA 7, HBD 1, PSA 71.76, QED 0.54
Compound (SMILES): O=C(O)C(=O)O.c1nnc(-c2cncc(OC[C@@H]3C[C@H]4C[C@H]4N3)c2)o1
InChIKey: SRJFXPTWHJZGHC-WIQREMAASA-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 = 131.1 nM (pChEMBL 6.880000114440918)
Descriptors: MW 258.28, ALogP 1.26, HBA 6, HBD 1, PSA 73.07, QED 0.89
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCOCCOCCNC(=O)CNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: JWNZXWGMBRXMPK-UHFFFAOYSA-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 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 891.99, ALogP 2.34, HBA 17, HBD 4, PSA 239.39, QED 0.06
Compound (SMILES): CNc1nccc(-c2cc(-c3nnc[nH]3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)c1F
InChIKey: MXSPHGKHZVCALT-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 = 1402 nM (pChEMBL 5.849999904632568)
Descriptors: MW 486.46, ALogP 5.19, HBA 7, HBD 2, PSA 97.2, QED 0.36
Compound (SMILES): COc1cc(C2=NOCC3C(Oc4cc(F)cc(F)c4)CCCN23)ccc1-n1cnc(C)c1
InChIKey: HHWLETTXTIXYBO-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 454.48, ALogP 4.07, HBA 7, HBD 0, PSA 61.11, QED 0.58
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccccn2)ncc1Cl
InChIKey: KHCVPLHLJMHVPB-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 = 2759.2 nM (pChEMBL 5.559999942779541)
Descriptors: MW 311.78, ALogP 4.32, HBA 5, HBD 2, PSA 62.73, QED 0.75
Compound (SMILES): COc1ccc(C2(C34CCC(CC3)CC4)N=C(N)N(C)C2=O)cc1
InChIKey: XHLBXTMTHYPYNB-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant Avi-tagged PRMT5 (2 to 637)/ His-tagged MEP50 (2 to 342) (unknown origin) expressed in baculovirus infected Sf21 cells using biotinylated H4R3 (Me1) peptide as substrate in presence of SAM preincubated for 60 mins followed by substrate addition after 150 mins by biochemical methylation assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 327.43, ALogP 2.65, HBA 4, HBD 1, PSA 67.92, QED 0.93
Compound (SMILES): Cc1c(Nc2cccc3cc(CNCCO)cnc23)cccc1-c1ccccc1
InChIKey: NHGZPWFRCNWOMB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 24 hrs by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 383.5, ALogP 5.04, HBA 4, HBD 3, PSA 57.18, QED 0.39
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3nc(C)c(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: LXESGOTXIVUNEN-HXUWFJFHSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA1 expressed in baculovirus infected Sf9 insect cells using FRET-labeled Ser/Thr 12 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.73, ALogP 5.87, HBA 8, HBD 2, PSA 100.36, QED 0.27
Compound (SMILES): C[C@H](CCCNC1CC1)[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: PSTKXGXSKRGNQM-BDOYHBRUSA-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 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 457.74, ALogP 6.09, HBA 3, HBD 3, PSA 52.49, QED 0.33
Compound (SMILES): COc1ccc(OCC2c3sccc3CCN2C(=O)c2ccc(Cl)s2)cc1
InChIKey: IMUSHFSLCJRRCP-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 419.95, ALogP 5.29, HBA 5, HBD 0, PSA 38.77, QED 0.56
Compound (SMILES): Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN(C)C(CO)(CO)CO)cc2Cl)cccc1-c1cccc(OCCCN2CCC(F)(F)C2)c1C
InChIKey: KNCHTQJZTIPCIA-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 765.3, ALogP 6.31, HBA 10, HBD 3, PSA 131.54, QED 0.1
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CC[C@H](C(=O)O)C3)cc2Cl)cccc1-c1ccccc1
InChIKey: GPGPWTGVBMLDEZ-MHZLTWQESA-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 567.09, ALogP 7.25, HBA 5, HBD 1, PSA 82.79, QED 0.22
Compound (SMILES): COc1ccc(-c2cnn3c(N)c(-c4ccccc4)c(NCCCN(C)C)nc23)cc1OC
InChIKey: ZHPRBIFEDSMSRL-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 446.56, ALogP 4.03, HBA 8, HBD 2, PSA 89.94, QED 0.38
Compound (SMILES): COc1ccc(OC[C@@H]2C[C@H]3C[C@H]3N2)cn1.Cl
InChIKey: JKPQEBDNWABOPQ-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 220.27, ALogP 1.22, HBA 4, HBD 1, PSA 43.38, QED 0.83
Compound (SMILES): COc1c2cccc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N2.O=C(O)C(F)(F)F
InChIKey: LELJACWZFWEUNI-NFQNBQCWSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of vitronectin binding to recombinant human integrin alphaV (Phe31 to Val992 residues) beta3 (Gly27 to Asp718 residues) expressed in CHO cells by ELISA based solid phase binding assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 624.66, ALogP -1.19, HBA 8, HBD 9, PSA 253.93, QED 0.09
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ccncc4)s3)C2)cc1
InChIKey: CYUGBWPMMZVPDP-HXUWFJFHSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA1 expressed in baculovirus infected Sf9 insect cells using FRET-labeled Ser/Thr 12 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.63, ALogP 4.67, HBA 7, HBD 2, PSA 87.22, QED 0.36
Compound (SMILES): COc1ccc(-c2cnn3c(N)c(-c4nccs4)c(OC4CCN(C)CC4)nc23)cc1OC
InChIKey: OPRQSQDMYPVYOV-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 466.57, ALogP 3.59, HBA 10, HBD 1, PSA 100.03, QED 0.46
Compound (SMILES): CC(C)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
InChIKey: ZUJIGOQKZLKSKM-WSZKGZBVSA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 459.76, ALogP 6.34, HBA 3, HBD 3, PSA 52.49, QED 0.32
Compound (SMILES): O=C(O)C(=O)O.OCCCCC#Cc1cncc(OC[C@@H]2C[C@H]3C[C@H]3N2)c1
InChIKey: WXRBGKJLJSTSIW-NOYXXFKXSA-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 286.37, ALogP 1.72, HBA 4, HBD 2, PSA 54.38, QED 0.62
Compound (SMILES): COc1cc(NC(=O)c2cccc(-c3ccccc3)c2C)ccc1CN1CCN(C(C)=O)CC1
InChIKey: ZLVKRNLBKCHPJG-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human Fc-tagged PD1 N-terminal domain (Leu25 to Gln167 residues) expressed in HEK293 cells/human His-tagged PDL1 (Phe19 to Arg238 residues) expressed in HEK293 cells protein-protein interaction after 40 mins by APC-labeled anti-His antibody/Eu-labeled anti-human IgG based HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.57, ALogP 4.59, HBA 4, HBD 1, PSA 61.88, QED 0.59
Compound (SMILES): COc1ccccc1CNc1nc(Nc2ccc(N3CCN(C)CC3)cn2)ncc1Cl
InChIKey: RRLQCJAXXYKHSZ-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 439.95, ALogP 3.64, HBA 8, HBD 2, PSA 78.44, QED 0.58
Compound (SMILES): Cc1cc(-c2cc(-c3nnc[nH]3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)ccn1
InChIKey: GPBJZHQBTXHZRQ-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 453.46, ALogP 5.32, HBA 6, HBD 1, PSA 85.17, QED 0.39
Compound (SMILES): CCCNCCC[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
InChIKey: XGVVPJLQQFNFTE-WSZKGZBVSA-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 459.76, ALogP 6.34, HBA 3, HBD 3, PSA 52.49, QED 0.31
Compound (SMILES): COc1ccc(CCNc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)cc1
InChIKey: WCMWVOBTIFCSKN-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 453.98, ALogP 3.68, HBA 8, HBD 2, PSA 78.44, QED 0.53
Compound (SMILES): C[C@@H]1CN(c2cnc(C#N)c(-c3cnn(C)c3)n2)CCN1C(=O)C1CC1
InChIKey: PKHDHJSKOLMIMB-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 351.41, ALogP 1.2, HBA 7, HBD 0, PSA 90.94, QED 0.83
Compound (SMILES): CCc1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)cc1
InChIKey: DCWNCWYHYUMEFR-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 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 423.95, ALogP 4.33, HBA 7, HBD 2, PSA 69.21, QED 0.61
Compound (SMILES): CCNC(=O)c1ccc(-c2c(CO)nc3c(OCc4ccccc4)cccn23)cn1.Cl
InChIKey: JUUBOUVWTUZHNW-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 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 402.45, ALogP 3.22, HBA 6, HBD 2, PSA 88.75, QED 0.5
Compound (SMILES): O=C(CN1C(=O)C2(CCOC[C@H]2F)O[C@H]1c1cccc(Cl)c1)Nc1cc2c(cn1)C[C@]1(C2)C(=O)Nc2ncccc21
InChIKey: LREUBQQMJXJGNU-KEDVGBLZSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Inhibition of human CLR/RAMP1
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 578, ALogP 3.11, HBA 7, HBD 2, PSA 122.75, QED 0.49
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCCC3c2ccc(F)c(F)c2F)cnn1
InChIKey: WFLSVGGAWBCMBH-OZZUKWCMSA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 483.54, ALogP 4.44, HBA 7, HBD 1, PSA 71.76, QED 0.55
Compound (SMILES): Cc1ncccc1OC[C@@H]1C[C@H]2C[C@H]2N1C.Cl
InChIKey: ZVTLBZRPRFSPQV-AHBISNNASA-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 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 218.3, ALogP 1.86, HBA 3, HBD 0, PSA 25.36, QED 0.77
Compound (SMILES): COc1ccc(OC[C@@H]2C[C@@H]3C[C@@H]3N2)cn1.Cl
InChIKey: JKPQEBDNWABOPQ-GNPQZNTHSA-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 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 220.27, ALogP 1.22, HBA 4, HBD 1, PSA 43.38, QED 0.83
Compound (SMILES): Cc1c(COc2ccc3cc(CNCCO)ccc3c2)cccc1-c1ccccc1
InChIKey: IDGQHLRWLQXWSX-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 397.52, ALogP 5.48, HBA 3, HBD 2, PSA 41.49, QED 0.39
Compound (SMILES): COc1cc2c(c(O)c1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2
InChIKey: PMQBKFKEJGCJIK-KRWDZBQOSA-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 = 96600 nM (pChEMBL 4.010000228881836)
Descriptors: MW 354.4, ALogP 4.32, HBA 5, HBD 2, PSA 75.99, QED 0.8
Compound (SMILES): COc1ccc(OCC2c3ccc(OC(C)C)cc3CC(=O)N2Cc2cccc(Cl)c2)cc1
InChIKey: GJTVPXUQCGHURC-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 465.98, ALogP 5.84, HBA 4, HBD 0, PSA 48, QED 0.42
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCC(O)C3)cc2Cl)cccc1-c1ccccc1
InChIKey: JPHLDDSUSRNDBV-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 >= 10 nM (pChEMBL 8)
Descriptors: MW 539.08, ALogP 6.91, HBA 5, HBD 1, PSA 65.72, QED 0.25
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccncn2)c(F)cc1O[C@H]1CCC[C@@H]1c1ccnn1C
InChIKey: ZVPSWCAUXFLKFN-PBHICJAKSA-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 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 431.49, ALogP 3.17, HBA 7, HBD 1, PSA 99, QED 0.64
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1cncnc1
InChIKey: VKNUGNVRRXLDTB-PMERELPUSA-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 583.09, ALogP 6.57, HBA 7, HBD 1, PSA 108.57, QED 0.22
Compound (SMILES): Cc1ccccc1Nc1nc(NCc2ccncc2)ncc1Cl
InChIKey: MWRZAIKYCGJIAC-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 325.8, ALogP 4.19, HBA 5, HBD 2, PSA 62.73, QED 0.74
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CC(C)(O)C3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: MHNNJDKHTFOGGT-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 >= 10 nM (pChEMBL 8)
Descriptors: MW 597.11, ALogP 6.68, HBA 7, HBD 1, PSA 84.18, QED 0.23
Compound (SMILES): Cl.Clc1cc(OC[C@@H]2C[C@H]3C[C@H]3N2)c(Cl)nc1Cl
InChIKey: INYCEUVTSXSQIJ-RVFBJDCBSA-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 = 265.4 nM (pChEMBL 6.579999923706055)
Descriptors: MW 293.58, ALogP 3.17, HBA 3, HBD 1, PSA 34.15, QED 0.87
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3C[C@H](O)[C@@H](F)C3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: QNZGPAKWFAZRHB-CONSDPRKSA-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 615.1, ALogP 6.63, HBA 7, HBD 1, PSA 84.18, QED 0.23
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@H](c2cc(F)cc(F)c2)[C@@H]3C(C)C)ccc1-n1cnc(C)c1
InChIKey: MVZXEPQFNQOZSR-HNJBMISYSA-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 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 492.57, ALogP 6.06, HBA 6, HBD 0, PSA 51.88, QED 0.43
Compound (SMILES): Brc1cncc(OC[C@@H]2C[C@H]3C[C@H]3N2)c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: IIGNHLJDSYTXIX-MRALAVQDSA-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 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 269.14, ALogP 1.97, HBA 3, HBD 1, PSA 34.15, QED 0.91
Compound (SMILES): O=C1/C(=C/c2c[nH]c3ncccc23)CCc2cc(O)ccc21
InChIKey: NBJYPTQHFDBQQA-XYOKQWHBSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant CDK9/Cyclin T expressed in baculovirus in Sf9 insect cells using SPTSPSYSPTSPSYSPTSPSKKKK as substrate in presence of ATP incubated for 50 mins by ADP-GloTM assay
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 290.32, ALogP 3.48, HBA 3, HBD 2, PSA 65.98, QED 0.67
Compound (SMILES): Cc1ccc(Nc2ncc(Cl)c(Nc3ccccc3C)n2)cc1
InChIKey: WKQSTSMUIMPQMP-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 324.82, ALogP 5.23, HBA 4, HBD 2, PSA 49.84, QED 0.69
Compound (SMILES): COc1ccc(OC[C@H]2c3cccn3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: MSEYNGCVBYZQIF-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 396.87, ALogP 4.43, HBA 4, HBD 0, PSA 43.7, QED 0.64
Compound (SMILES): C[C@@H]1CN(c2nc(-c3cnn(C)c3)ncc2C#N)CCN1C(=O)C1CCC1
InChIKey: NZRLOBNPXQYNNS-CYBMUJFWSA-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 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 365.44, ALogP 1.59, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(-c5cccc(C(F)(F)F)c5)cc4)cccn23)cn1.Cl
InChIKey: HWLBJYJDOLAFTR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SK-N-BE cells assessed as decrease in amyloid beta 42 production treated for 6 hrs by ELISA
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 530.55, ALogP 6.72, HBA 5, HBD 1, PSA 68.52, QED 0.25
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nc2cc(CNCCO)ccc2o1
InChIKey: ZNOWLLPAHTWELC-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 interaction
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 358.44, ALogP 4.55, HBA 4, HBD 2, PSA 58.29, QED 0.5
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(O[C@@H](C)C(F)(F)F)cccn3n2)sn1
InChIKey: CQKFAVNVIQGNST-ZJOBFFGXSA-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 452.51, ALogP 4.15, HBA 8, HBD 1, PSA 67.58, QED 0.63
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(NCc4ccc(C(F)(F)F)cc4)n3)nc2)CC1
InChIKey: UIHNAPJVFVHQJQ-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 = 8930 nM (pChEMBL 5.050000190734863)
Descriptors: MW 477.92, ALogP 4.65, HBA 7, HBD 2, PSA 69.21, QED 0.54
Compound (SMILES): COc1ccc(OC[C@H]2c3cccn3CC(=O)N2Cc2cccc(F)c2)cc1
InChIKey: AQEMZTCFTYISLD-NRFANRHFSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 380.42, ALogP 3.8, HBA 4, HBD 0, PSA 43.7, QED 0.65
Compound (SMILES): COc1ccc(OCC2c3ccc(OCC(C)C)cc3CC(=O)N2Cc2cccc(Cl)c2)cc1
InChIKey: JIRQOXSBFJIFOI-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 480, ALogP 6.09, HBA 4, HBD 0, PSA 48, QED 0.37