lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)NC(=O)CCC(=O)O
InChIKey: NOQGZXFMHARMLW-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human PHD2 expressed in Escherichia coli by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 160.17, ALogP -0.56, HBA 3, HBD 2, PSA 69.64, QED 0.54
Compound (SMILES): C[N+](C)(C)NC(=O)CCC(=O)O
InChIKey: KROAGZBLPYISKS-UHFFFAOYSA-O
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of human KDM5C catalytic domain expressed in Sf9 cells using methyl lysine peptide substrate by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 175.21, ALogP -0.41, HBA 2, HBD 2, PSA 66.4, QED 0.45
Compound (SMILES): CNNC(=O)CCC(=O)O
InChIKey: MKCWLGSYLPUEKY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of human KDM5C catalytic domain expressed in Sf9 cells using methyl lysine peptide substrate by AlphaScreen assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 146.15, ALogP -0.9, HBA 3, HBD 3, PSA 78.43, QED 0.45
Compound (SMILES): NNC(=O)CCC(=O)O
InChIKey: XRMBRQWBOICYRP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of human KDM5C catalytic domain expressed in Sf9 cells using methyl lysine peptide substrate by AlphaScreen assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 132.12, ALogP -1.16, HBA 3, HBD 3, PSA 92.42, QED 0.26
Compound (SMILES): CN(C)N(C)C(=O)CCC(=O)O
InChIKey: AEZXJPDCQOVSHX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of human KDM5C catalytic domain expressed in Sf9 cells using methyl lysine peptide substrate by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 174.2, ALogP -0.21, HBA 3, HBD 1, PSA 60.85, QED 0.6
Compound (SMILES): CC(C)NC(=O)CCC(=O)O
InChIKey: FZXVBVRIVMJAMV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of human KDM5C catalytic domain expressed in Sf9 cells using methyl lysine peptide substrate by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 159.18, ALogP 0.38, HBA 2, HBD 2, PSA 66.4, QED 0.62
Compound (SMILES): CN(C)OC(=O)CCC(=O)O
InChIKey: DHLVDJQBEXVPOQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of human KDM5C catalytic domain expressed in Sf9 cells using methyl lysine peptide substrate by AlphaScreen assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 161.16, ALogP -0.13, HBA 4, HBD 1, PSA 66.84, QED 0.58
Compound (SMILES): CN(C)NC(=O)CCC(=O)NN(C)C
InChIKey: BVHAPSOHXGARKS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of human KDM5C catalytic domain expressed in Sf9 cells using methyl lysine peptide substrate by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 202.26, ALogP -1.05, HBA 4, HBD 2, PSA 64.68, QED 0.56
Compound (SMILES): O=CN(O)CCCP(=O)([O-])O.[Na+]
InChIKey: ZZPUYRHMTGOTEU-UHFFFAOYSA-M
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli
UniProt: W8T2T2
Assay: Inhibition of recombinant Escherichia coli IspC expressed in Escherichia coli M15 using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 183.1, ALogP -0.6, HBA 3, HBD 3, PSA 98.07, QED 0.23
Compound (SMILES): Cc1nn(C)c(C)c1-c1cccc2c1CC[C@H](N(C)C)C2
InChIKey: BTTOYOKCLDAHHO-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 89.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 283.42, ALogP 3.12, HBA 3, HBD 0, PSA 21.06, QED 0.84
Compound (SMILES): O=C(C1CCCCC1)N(CCN1CCN(c2ccccc2)CC1)c1ccccn1
InChIKey: QJFWBEXGRNKZIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor by radioligand binding assay
Measurement: Ki = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 392.55, ALogP 3.82, HBA 4, HBD 0, PSA 39.68, QED 0.75
Compound (SMILES): O=C(C1CCCCC1)N(CCN1CC=C(c2ccccc2)CC1)c1ccccn1
InChIKey: YUOLKUGHNOWKJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor by radioligand binding assay
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 389.54, ALogP 4.78, HBA 3, HBD 0, PSA 36.44, QED 0.71
Compound (SMILES): CC1(C(=O)NCc2ccc(OC(F)(F)F)cc2)c2ccccc2C(=O)N1CCc1ccccn1
InChIKey: LLSVHDOQSGNTLD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 469.46, ALogP 4.21, HBA 4, HBD 1, PSA 71.53, QED 0.56
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1C1CCOCC1
InChIKey: ICGMZCVSHDKQTE-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 434.41, ALogP 3.58, HBA 4, HBD 1, PSA 67.87, QED 0.78
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1C1CCC(F)(F)CC1
InChIKey: WUWWZGBSJORNNV-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 468.42, ALogP 4.98, HBA 3, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIKey: BECROBIDPQYXRW-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 455.44, ALogP 4.04, HBA 4, HBD 1, PSA 71.53, QED 0.58
Compound (SMILES): O=S(=O)(NCCO)c1ccc(-c2ccnc3[nH]c(C4CC4)cc23)cc1
InChIKey: XMLJHUDPEAJQOK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: inhibition of CYP2C9
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 357.44, ALogP 2.38, HBA 4, HBD 3, PSA 95.08, QED 0.63
Compound (SMILES): [3H]c1c(F)cc(-c2nc(-c3ccc(F)cn3)no2)cc1C#N
InChIKey: RBSPCALDSNXWEP-IBTRZKOZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Binding affinity to human mGluR5 expressed in HEK293 cell membranes expressing GLAST after 1 hr by scintillation counter in absence of MPEP
Measurement: Kd = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 284.23, ALogP 2.95, HBA 5, HBD 0, PSA 75.6, QED 0.72
Compound (SMILES): N#Cc1cc(F)cc(-c2nc(-c3ccc(F)cn3)no2)c1
InChIKey: RBSPCALDSNXWEP-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GLP1R
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.23, ALogP 2.95, HBA 5, HBD 0, PSA 75.6, QED 0.72
Compound (SMILES): N#Cc1ccc(-c2noc(-c3cc(F)cc(C#N)c3)n2)nc1
InChIKey: PBVKGEMPZBKZOA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 291.25, ALogP 2.68, HBA 6, HBD 0, PSA 99.39, QED 0.72
Compound (SMILES): Cc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)Cc1ccc(C(F)(F)F)nc1N2
InChIKey: OAIVSBLLDFJYMS-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293 cells expressing aequorin measured for 10 mins by bioluminescence assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 489.56, ALogP 6.47, HBA 4, HBD 1, PSA 62.3, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
InChIKey: XVWZNBHOIBWEOU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Biological Assay: Assay Method 1: T84 frozen pellets (contents of 1-4x15 cm culture dishes) were homogenized in 300 mL of FAAH assay buffer (125 mM Tris, 1 mM EDTA, 0.2% glycerol, 0.02% Triton X-100, 0.4 mM Hepes, pH 9). The assay mixture was prepared from 50 uL of the cell homogenate, 10 uL of the test compound, and 40 uL of anandamide [1-3H-ethanolamine] (3H-AEA; Perkin-Elmer, 10.3 Ci/mmol), which was added last, for a final tracer concentration of 200 nM. The reaction mixture was incubated at rt for 1 hour (h). During the incubation, 96-well Multiscreen filter plates (catalog number MAFCNOB50; Millipore, Bedford, Mass., USA) were loaded with 25 uL of activated charcoal (Multiscreen column loader, catalog number MACL09625, Millipore) and washed once with 100 uL of MeOH. Also during the incubation, 96-well DYNEX MicroLite plates (catalog number NL510410) were loaded with 100 uL of MicroScint40 (catalog number 6013641, Packard Bioscience, Meriden, Conn., USA).
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 387.48, ALogP 4.83, HBA 3, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): COc1cc(Br)cc(CN2CCN(C(=O)Nc3ccccc3)CC2)c1O
InChIKey: OTTYIWVAUNQAOB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: FAAH Assay: T84 frozen cell pellets or transfected SK-N-MC cells (contents of 1x15 cm culture dishes) were homogenized in 50 mL of FAAH assay buffer (125 mM Tris, 1 mM EDTA, 0.2% Glycerol, 0.02% Triton X-100, 0.4 mM Hepes, pH 9). The assay mixture consisted of 50 uL of the cell homogenate, 10 uL of the test compound, and 40 uL of anandamide [1-3H-ethanolamine] (3H-AEA, Perkin-Elmer, 10.3 Ci/mmol), which was added last, for a final tracer concentration of 80 nM. The reaction mixture was incubated at rt for 1 h. During the incubation, 96-well Multiscreen filter plates (catalog number MAFCNOB50; Millipore, Bedford, Mass., USA) were loaded with 25 uL of activated charcoal (Multiscreen column loader, catalog number MACL09625, Millipore) and washed once with 100 uL of MeOH. Also during the incubation, 96-well DYNEX MicroLite plates (catalog number NL510410) were loaded with 100 uL of MicroScint40 (catalog number 6013641, Packard Bioscience, Meriden, Conn., USA).
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 420.31, ALogP 3.51, HBA 4, HBD 2, PSA 65.04, QED 0.79
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: LNCZYHBVFQTPDF-QZTJIDSGSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin-L using Z-Phe-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.45, ALogP 1.78, HBA 4, HBD 1, PSA 76.44, QED 0.84
Compound (SMILES): NS(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: VORWCQRDADUXEU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human CA2 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 251.29, ALogP -1.05, HBA 4, HBD 3, PSA 132.35, QED 0.63
Compound (SMILES): NS(=O)(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: WEYGZQQLPVXLMS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human CA2 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 265.32, ALogP -1.37, HBA 4, HBD 3, PSA 132.35, QED 0.62
Compound (SMILES): NS(=O)(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: NZWMUGOJBSVZKN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human CA2 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 279.34, ALogP -1.33, HBA 4, HBD 3, PSA 132.35, QED 0.62
Compound (SMILES): NS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JQMALFLZDMKPSA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human CA2 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 406.47, ALogP -0.25, HBA 6, HBD 4, PSA 178.52, QED 0.51
Compound (SMILES): NS(=O)(=O)Nc1ccc(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WOATTXUAKZAKNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human CA2 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 420.49, ALogP -0.57, HBA 6, HBD 4, PSA 178.52, QED 0.47
Compound (SMILES): NS(=O)(=O)Nc1ccc(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: YFWOWWDUHIFYJS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human CA2 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 434.52, ALogP -0.53, HBA 6, HBD 4, PSA 178.52, QED 0.43
Compound (SMILES): NS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: YKZLIHOGXWATHR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human CA2 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 414.47, ALogP -1.4, HBA 9, HBD 4, PSA 204.3, QED 0.44
Compound (SMILES): NS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIKey: MBKXCEVYDOUJPV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human CA2 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 371.4, ALogP 0.8, HBA 5, HBD 4, PSA 155.66, QED 0.59
Compound (SMILES): NS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2)cc1
InChIKey: RZWANGNIPXNRBN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human CA2 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 553.64, ALogP 0.72, HBA 7, HBD 5, PSA 207.62, QED 0.24
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2)cc1
InChIKey: GFFQNEWZABEFCD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human CA2 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 516.6, ALogP 2.07, HBA 6, HBD 4, PSA 164.53, QED 0.34
Compound (SMILES): CN1CCN(C(=O)[C@@](F)(Cc2ccccc2)c2ccccc2)CC1
InChIKey: DKVRRZMTJBDMTP-HXUWFJFHSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor by calcium mobilization assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 326.42, ALogP 2.87, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: ONJSIGPCPAOGNJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kalpha expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 499.6, ALogP 1.44, HBA 11, HBD 2, PSA 152.35, QED 0.49
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCC(S(C)(=O)=O)C3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: WGLLEJISTFRVBO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kalpha expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 470.56, ALogP 1.59, HBA 11, HBD 2, PSA 149.11, QED 0.52
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCS(=O)(=O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: NYHQXLSMSMLVGN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kalpha expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 456.53, ALogP 1.2, HBA 11, HBD 2, PSA 149.11, QED 0.55
Compound (SMILES): COc1ccc(Nc2ncc(Cc3ccccc3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: CGJYZCCLUUIRAJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kalpha expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 399.46, ALogP 3.56, HBA 8, HBD 2, PSA 111.73, QED 0.51
Compound (SMILES): COc1ccc(Nc2ncc(Cc3ccc(S(C)(=O)=O)cc3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: AXVUBWYMDBEDQM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kalpha expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 477.55, ALogP 2.97, HBA 10, HBD 2, PSA 145.87, QED 0.41
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCCC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: KPKRMMWVCSAMKZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kalpha expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 392.47, ALogP 2.57, HBA 9, HBD 2, PSA 114.97, QED 0.65
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCCCC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: XDLCZYNDGPSHBI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kalpha expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 406.49, ALogP 2.96, HBA 9, HBD 2, PSA 114.97, QED 0.64
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCOCC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: OIPZJHZMJMKKBK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kalpha expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 408.47, ALogP 1.8, HBA 10, HBD 2, PSA 124.2, QED 0.62
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCC(O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: PLZWKQZPZPLCFY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kalpha expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 422.49, ALogP 1.93, HBA 10, HBD 3, PSA 135.2, QED 0.54
Compound (SMILES): COc1ccc(Nc2ncc(CN3CC[C@@H](CO)C3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: NOEYFOUOAVCIAX-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kalpha expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 422.49, ALogP 1.79, HBA 10, HBD 3, PSA 135.2, QED 0.52
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCNCC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: KEDQOULNSHVTKP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kalpha expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 407.48, ALogP 1.38, HBA 10, HBD 3, PSA 127, QED 0.55
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCN(C)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: QIBHHZDVUBRFRC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kalpha expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 421.51, ALogP 1.72, HBA 10, HBD 2, PSA 118.21, QED 0.61
Compound (SMILES): COC(=O)N1CCN(Cc2cnc(Nc3ccc(OC)nc3)c(-c3nc(C)nc(N)n3)c2)CC1
InChIKey: AXHJCTAXCZSLFA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kalpha expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 465.52, ALogP 1.86, HBA 11, HBD 2, PSA 144.51, QED 0.55
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCN(C(=O)N(C)C)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: WNLWNUNVLRWGBW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kalpha expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 478.56, ALogP 1.77, HBA 10, HBD 2, PSA 138.52, QED 0.54
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: RNTFRUPRTOCGJO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Inhibition of PIK3C2beta
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 485.57, ALogP 1.05, HBA 11, HBD 2, PSA 152.35, QED 0.49
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCN(S(=O)(=O)N(C)C)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: NRFWIMBKAYHJFY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kalpha expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 514.62, ALogP 0.9, HBA 11, HBD 2, PSA 155.59, QED 0.44
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCC(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: UZUPOMTXPRNVLO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kalpha expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 484.59, ALogP 1.98, HBA 11, HBD 2, PSA 149.11, QED 0.51
Compound (SMILES): COc1ccc(Nc2ncc(CC3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: IMXXTFKFHMPFMA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kalpha expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 484.59, ALogP 2.19, HBA 10, HBD 2, PSA 149.11, QED 0.51
Compound (SMILES): COc1ccc(Nc2nccnc2-c2cc(N)nc(C)n2)cn1
InChIKey: IFEHHBCJSIHKDR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 309.33, ALogP 1.97, HBA 8, HBD 2, PSA 111.73, QED 0.75
Compound (SMILES): COc1ccc(Nc2ncc(Cl)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: FPDKFSHCGOROGZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kalpha expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 343.78, ALogP 2.62, HBA 8, HBD 2, PSA 111.73, QED 0.74
Compound (SMILES): COc1ccc(Nc2ncc(Br)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: VBYCMVGPGAGETD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kalpha expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 388.23, ALogP 2.73, HBA 8, HBD 2, PSA 111.73, QED 0.7
Compound (SMILES): COc1ccc(Nc2ncc(C)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: SZCHCSAKGOOKBA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kalpha expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 323.36, ALogP 2.28, HBA 8, HBD 2, PSA 111.73, QED 0.75
Compound (SMILES): COc1cnc(Nc2ccc(OC)nc2)c(-c2nc(C)nc(N)n2)c1
InChIKey: DYLZJJGYKQIVGK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kalpha expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 339.36, ALogP 1.98, HBA 9, HBD 2, PSA 120.96, QED 0.72
Compound (SMILES): COc1ccc(Nc2ncc(CO)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: JJRKQAAMIWSSRQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kalpha expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 339.36, ALogP 1.46, HBA 9, HBD 3, PSA 131.96, QED 0.63
Compound (SMILES): COCc1cnc(Nc2ccc(OC)nc2)c(-c2nc(C)nc(N)n2)c1
InChIKey: DLFVITASTHEQDC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kalpha expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 353.39, ALogP 2.12, HBA 9, HBD 2, PSA 120.96, QED 0.69
Compound (SMILES): COCCNCc1cnc(Nc2ccc(OC)nc2)c(-c2nc(C)nc(N)n2)c1
InChIKey: JRWLTKDVIINVLC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kalpha expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 396.46, ALogP 1.71, HBA 10, HBD 3, PSA 132.99, QED 0.46
Compound (SMILES): COc1ccc(Nc2ncc(N3CCOCC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: UMNVNHUOVNNHPM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kalpha expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 394.44, ALogP 1.81, HBA 10, HBD 2, PSA 124.2, QED 0.66
Compound (SMILES): COc1ccc(Nc2ncc(C3=CCOCC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: IFIUXKIVTAKIHT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kalpha expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 391.44, ALogP 2.78, HBA 9, HBD 2, PSA 120.96, QED 0.68
Compound (SMILES): COc1ccc(Nc2ncc(N3CCN(C)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: HJMSDMFCCDZFIX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kalpha expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 407.48, ALogP 1.72, HBA 10, HBD 2, PSA 118.21, QED 0.65
Compound (SMILES): COc1ccc(Nc2ncc(-c3ccc(C)nc3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: LJLOTRKTBODGRQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kalpha expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 400.45, ALogP 3.34, HBA 9, HBD 2, PSA 124.62, QED 0.52
Compound (SMILES): COc1ccc(Nc2ncc(-c3cnn(C)c3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: KRSNHRXVUCZIHY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kalpha expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 389.42, ALogP 2.37, HBA 10, HBD 2, PSA 129.55, QED 0.53
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: LOXQLWVHDSHBPP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kalpha expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 378.44, ALogP 2.18, HBA 9, HBD 2, PSA 114.97, QED 0.67
Compound (SMILES): Cc1nc(N)c(F)c(-c2cccnc2Nc2cccc3[nH]ncc23)n1
InChIKey: HARJKCVVWJVELN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 335.35, ALogP 3.19, HBA 6, HBD 3, PSA 105.4, QED 0.53
Compound (SMILES): Nc1cc(-c2cccnc2Nc2cccc3[nH]ncc23)nc(C(F)(F)F)n1
InChIKey: CNVZEXBATVQXBV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 371.33, ALogP 3.76, HBA 6, HBD 3, PSA 105.4, QED 0.51
Compound (SMILES): Cc1nc(-c2cccnc2Nc2cccc3n[nH]cc23)c2[nH]cnc2n1
InChIKey: HMCXLHKQRBBRRQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kgamma expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 342.37, ALogP 3.34, HBA 6, HBD 3, PSA 108.06, QED 0.46
Compound (SMILES): Cc1nc(-c2cccnc2Nc2cccc3[nH]ccc23)c2[nH]cnc2n1
InChIKey: OBMONDJKDAOWHR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kalpha expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 341.38, ALogP 3.95, HBA 5, HBD 3, PSA 95.17, QED 0.46
Compound (SMILES): COc1ccc(Nc2ncccc2-c2nc(C)nc3nc[nH]c23)cn1
InChIKey: YXRVSHHKBCULEI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kgamma expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 333.36, ALogP 2.87, HBA 7, HBD 2, PSA 101.5, QED 0.59
Compound (SMILES): c1cnc(Nc2cccc3n[nH]cc23)c(-c2ncnc3nc[nH]c23)c1
InChIKey: OSWNLJFEDVBKFP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kalpha expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.34, ALogP 3.03, HBA 6, HBD 3, PSA 108.06, QED 0.47
Compound (SMILES): COc1ccc(Nc2ncccc2-c2ncnc3nc[nH]c23)cn1
InChIKey: UFWMPADLCCNCKA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.33, ALogP 2.56, HBA 7, HBD 2, PSA 101.5, QED 0.6
Compound (SMILES): Cc1nc(-c2cccnc2Nc2cccc3n[nH]cc23)c2c[nH]nc2n1
InChIKey: XWEIMGLXKNLZSJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 342.37, ALogP 3.34, HBA 6, HBD 3, PSA 108.06, QED 0.46
Compound (SMILES): Cc1cc(-c2cccnc2Oc2cccc3[nH]ccc23)nc(N)n1
InChIKey: MMIJETCSDONNGS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.35, ALogP 3.7, HBA 5, HBD 2, PSA 89.71, QED 0.6
Compound (SMILES): COc1ccc(N(C)c2ncccc2-c2nc(C)nc(N)n2)cn1
InChIKey: OZMJSHHWBZKOGS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 323.36, ALogP 2, HBA 8, HBD 1, PSA 102.94, QED 0.78
Compound (SMILES): Cc1cc(-c2cccnc2Nc2cccc(O)c2)nc(N)n1
InChIKey: BOTIAYBHKRBVMN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 293.33, ALogP 2.88, HBA 6, HBD 3, PSA 96.95, QED 0.69
Compound (SMILES): COc1ccc(Nc2ccccc2-c2nc(C)nc(N)n2)cn1
InChIKey: ZHLGCXHMAAIMNM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 308.35, ALogP 2.58, HBA 7, HBD 2, PSA 98.84, QED 0.76
Compound (SMILES): COc1ccc(Nc2cnccc2-c2nc(C)nc(N)n2)cn1
InChIKey: TVSHFFVDNISOGF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kalpha expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 309.33, ALogP 1.97, HBA 8, HBD 2, PSA 111.73, QED 0.75
Compound (SMILES): COc1ccc(Nc2cccnc2-c2nc(C)nc(N)n2)cn1
InChIKey: WYWUAOZMZICRIV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kalpha expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 309.33, ALogP 1.97, HBA 8, HBD 2, PSA 111.73, QED 0.75
Compound (SMILES): COc1ccc(Nc2ncncc2-c2nc(C)nc(N)n2)cn1
InChIKey: ZTODRPDFEHQEID-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 310.32, ALogP 1.37, HBA 9, HBD 2, PSA 124.62, QED 0.73
Compound (SMILES): COc1ccc(Nc2nccnc2-c2nc(C)nc(N)n2)cn1
InChIKey: QMMDEPVOHKKXOW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 310.32, ALogP 1.37, HBA 9, HBD 2, PSA 124.62, QED 0.73
Compound (SMILES): Cc1ncnc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: HQPMEVMEMPHSDM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 318.34, ALogP 2.97, HBA 7, HBD 2, PSA 88.75, QED 0.6
Compound (SMILES): Cc1nc(N)nc(-c2cccnc2Nc2cccc(O)c2)n1
InChIKey: ITUBWSOGJQVWCJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 294.32, ALogP 2.27, HBA 7, HBD 3, PSA 109.84, QED 0.68
Compound (SMILES): Cc1nc(N)nc(-c2cccnc2Nc2cccc3[nH]ncc23)n1
InChIKey: YCLSLKKTHSFLGB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kgamma expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 318.34, ALogP 2.44, HBA 7, HBD 3, PSA 118.29, QED 0.53
Compound (SMILES): COc1ccc2ncc(=O)n(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1
InChIKey: VQECILSOQQFMKP-UHFFFAOYSA-N
Target: A-type voltage-gated potassium channel KCND3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK17
Assay: Inhibition of potassium channel Kv4.3 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.53, ALogP 1.39, HBA 9, HBD 2, PSA 110.61, QED 0.54
Compound (SMILES): Cc1cccc2c1O[P@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2
InChIKey: OVLSREDRLCJLHH-ZKDVCIDWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibitory activity towards beef erythrocytes acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 406.33, ALogP 2.34, HBA 8, HBD 1, PSA 108.85, QED 0.61
Compound (SMILES): O=C1NCCc2ccc(OCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
InChIKey: QXPBZNWEPREKHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Receptor Binding Assay: 5-HT1A: (1) The prepared membrane was applied with appropriate amount of buffer, and homogenizer was used for evenly dispersing. 15 tubes were mixed into a 100 ml container, and appropriate amount of buffer was added to give 50 ml of membrane suspension, which was reserved for future use. (2) 100 μL of membrane preparation and 100 μL of buffer were added into each reaction tube. (3) 100 μL of buffer was added into the total binding tube (TB), 100 μL of 5-HT (final concentration 10-5M) was added into the nonspecific binding tube (NB), 100 μL of the test compound (final concentration 10-5M) was added into the specific binding tube (SB) of each test compound. (4) 10 μL of radioactive ligand 3H-8-OH-DPAT was respectively added into each reaction tube (2 parallel tubes were used for each reaction tube, and each of them was placed on ice when adding sample). (5) Each reaction tube was incubated at 37° C. for 10 min; after the reaction was completed, the bound ligands were rapidly filtered under reduced pressure, and sufficiently washed with ice-chilled assay buffer. The filter was taken out and put into a 3 ml scintillation vial, and 2 ml of toluene scintillation cocktail was added and blended.
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 434.37, ALogP 3.87, HBA 4, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCCN(c4cccc(Cl)c4Cl)CC3)nc2N1
InChIKey: JQSRFMXTGAVHIR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: Membranes prepared as above were resuspended to 1 ug protein/ul (measured by Bradford assay using BSA as standard), and 50 ul were added to each well of a polypropylene 96-well plate containing (per well): 50 ul of buffer (20 mM HEPES, 10 mM MgCl2, 1 mM EDTA, 1 mM EGTA, 100 mM N-methyl-D-gluconate, pH 7.4), 50 ul of 1.5 nM [3H]N-methylspiperone (final concentration 0.3 nM) and reference or D2 test ligand at various concentrations ranging from 50 uM to 50 uM (final concentrations ranging from 10 uM to 10 uM, triplicate determinations for each concentration of D2 test ligand). After a 1.5-hr incubation in the dark at room temperature, the reactions were harvested onto 0.3% PEI-soaked Filtermax GF/A filters (Wallac) and washed three times with ice-cold 50 mM Tris, pH 7.4 using a Perkin-Elmer Filtermate 96-well harvester. The filters were subsequently dried, placed on a hot plate (100° C.), and Melitilex-A (Wallac) scintillant was applied.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 463.41, ALogP 4.64, HBA 5, HBD 1, PSA 57.7, QED 0.61
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: NGCKUAWDNUFNBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 462.42, ALogP 5.25, HBA 4, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): Clc1cccc(C2CCN(CCCCOc3ccc4scnc4c3)CC2)c1Cl
InChIKey: DXXXGJIMFKZHRL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at D2L receptor in human HTLA cells assessed as beta arrestin recruitment at 6 uM after 18 hrs by luminescence assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 435.42, ALogP 6.64, HBA 4, HBD 0, PSA 25.36, QED 0.39
Compound (SMILES): C[C@H]1CN(c2cc(N(CCO)Cc3cccc4ccccc34)[nH]c(=O)n2)CCO1
InChIKey: KXFCSDGILURUCG-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant His6-tagged PI3K p110alpha expressed in baculovirus infected cells using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 394.48, ALogP 2.15, HBA 6, HBD 2, PSA 81.69, QED 0.67
Compound (SMILES): Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: IRTDIKMSKMREGO-OAHLLOKOSA-N
Target: Acyl-CoA dehydrogenase family member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q709F0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.46, ALogP 2.71, HBA 7, HBD 2, PSA 96.17, QED 0.67
Compound (SMILES): Cc1nc(N)nc(-c2cccnc2Nc2cccc3[nH]ccc23)n1
InChIKey: LVUPFSONRUTLLF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kgamma expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 317.36, ALogP 3.05, HBA 6, HBD 3, PSA 105.4, QED 0.54