lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Nc2ncccc2-c2nc(C)nc(N)n2)cn1
InChIKey: XZIRFISMMDAPDH-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 309.33, ALogP 1.97, HBA 8, HBD 2, PSA 111.73, QED 0.75
Compound (SMILES): Cc1nc(N)cc(-c2cccnc2Nc2cccc(O)c2)n1
InChIKey: OFOLNFFDYMUPIF-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 293.33, ALogP 2.88, HBA 6, HBD 3, PSA 96.95, QED 0.69
Compound (SMILES): Cc1nc(N)cc(-c2cccnc2Nc2cccc3[nH]ncc23)n1
InChIKey: WHJXPQMHEGTMAA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 317.36, ALogP 3.05, HBA 6, HBD 3, PSA 105.4, QED 0.54
Compound (SMILES): COc1cc2c(cc1-c1cccnc1)CCC(=O)N2
InChIKey: HFPLDSTVYTXMTH-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster fibroblast using 100 nM [3H]-11-deoxycorticosterone as substrate after 25 mins by HPLC analysis
Measurement: IC50 = 2487 nM (pChEMBL 5.599999904632568)
Descriptors: MW 254.29, ALogP 2.64, HBA 3, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): COc1cc2c(cc1-c1cccnc1)CCC(=O)N2C
InChIKey: QBIRRYYRDPYJNP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]-androstendione as a substrate
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 268.32, ALogP 2.67, HBA 3, HBD 0, PSA 42.43, QED 0.84
Compound (SMILES): CCOc1cc2c(cc1-c1cccnc1)CCC(=O)N2C
InChIKey: OKZQWDIOWQYOGL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]-androstendione as a substrate
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 282.34, ALogP 3.06, HBA 3, HBD 0, PSA 42.43, QED 0.87
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)c(OCc3ccccc3)cc2N1
InChIKey: VGFAZLJERHRJJT-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15393
Assay: Inhibition of rat CYP11B1 expressed in hamster fibroblast using 500 nM [3H]-11-deoxycorticosterone as substrate after 7 hrs by HPLC analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 330.39, ALogP 4.21, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)NC5CCCC5)C4)cc3)nn3cccc23)n[nH]1
InChIKey: MXHHONGZVDTFNW-LJQANCHMSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to Aurora kinase A catalytic domain by competition binding assay
Measurement: Kd = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 559.7, ALogP 3.97, HBA 9, HBD 4, PSA 132.34, QED 0.24
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)N5CCC(F)(F)C5)C4)cc3)nn3cccc23)n[nH]1
InChIKey: KAQWYRBKYUAJGJ-GOSISDBHSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to Aurora kinase A catalytic domain by competition binding assay
Measurement: Kd = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 581.65, ALogP 3.78, HBA 9, HBD 3, PSA 123.55, QED 0.29
Compound (SMILES): C=CC[C@@]1(c2cccc(C3(C(F)(F)F)N=N3)c2)C(=O)NC(=O)N(C)C1=O
InChIKey: XOFGLRKYNSZCQZ-CQSZACIVSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Positive allosteric modulation of [3H]muscimol binding to full length human N-terminal flag-tagged alpha1-beta3-C-terminal 1D4-tagged gamma2 GABAA receptor extracted from Tetracycline-resistant HEK293 cell membrane
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 366.3, ALogP 2.39, HBA 5, HBD 1, PSA 91.2, QED 0.66
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCC[C@@H]4O)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GYWXTRVEUURNEW-TVDBPQCTSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell membranes
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 351.36, ALogP -1.24, HBA 10, HBD 5, PSA 145.78, QED 0.46
Compound (SMILES): O=C1CCc2cc(C(C3CC3)n3ccnc3)cc3c2N1CC3
InChIKey: CPGZFWITSZFDAF-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells using deoxycorticosterone substrate
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 293.37, ALogP 2.72, HBA 3, HBD 0, PSA 38.13, QED 0.87
Compound (SMILES): CCC1=C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(C2)[C@@H]13
InChIKey: CMKFQVZJOWHHDV-NQZBTDCJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in T-REx HEK cells assessed as increase in intracellular Ca2+ accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.44, ALogP 3.18, HBA 3, HBD 1, PSA 45.33, QED 0.68
Compound (SMILES): CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.Cl
InChIKey: ZUOIFMDWWWFLMP-ITFWNDTMSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition at pH 7.0 Lineweaver-Burk plot assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 305.42, ALogP -0.49, HBA 6, HBD 6, PSA 113.18, QED 0.32
Compound (SMILES): CCCCCCCCCN[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.Cl
InChIKey: ZUOIFMDWWWFLMP-USDFZVHKSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Binding affinity to recombinant imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition by Lineweaver-Burk plot assay
Measurement: Ki = 17900 nM (pChEMBL 4.75)
Descriptors: MW 305.42, ALogP -0.49, HBA 6, HBD 6, PSA 113.18, QED 0.32
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(F)c(Cl)c3)n3nccc3n2)CC1
InChIKey: ZDXQLMBSNKHXCJ-HAQNSBGRSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROK2
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 374.85, ALogP 3.95, HBA 6, HBD 3, PSA 80.27, QED 0.64
Compound (SMILES): CC[C@H](C(=O)Nc1ccccc1N1CCCC1)c1ccccc1
InChIKey: FROGGFONBYACJB-KRWDZBQOSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51787
Assay: Antagonist activity at KCNQ1 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 308.42, ALogP 4.42, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CCCCCCCCCN[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O.Cl
InChIKey: ZUOIFMDWWWFLMP-UCCAYHTDSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition at pH 7.0 Lineweaver-Burk plot assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 305.42, ALogP -0.49, HBA 6, HBD 6, PSA 113.18, QED 0.32
Compound (SMILES): CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC.Cl
InChIKey: KWGFZVCHMVQCCM-QDDAAPFESA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition at pH 7.0 Lineweaver-Burk plot assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 319.44, ALogP 0.17, HBA 6, HBD 5, PSA 102.18, QED 0.37
Compound (SMILES): CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCCCCCCCCC.Cl
InChIKey: HPEXWAJKACHIOK-WNNFBNMLSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition at pH 7.0 Lineweaver-Burk plot assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 431.66, ALogP 3.29, HBA 6, HBD 5, PSA 102.18, QED 0.21
Compound (SMILES): CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC.Cl
InChIKey: KWGFZVCHMVQCCM-LVEMJGIGSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition at pH 7.0 Lineweaver-Burk plot assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 319.44, ALogP 0.17, HBA 6, HBD 5, PSA 102.18, QED 0.37
Compound (SMILES): CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OCCCCCCCCC.Cl
InChIKey: HPEXWAJKACHIOK-DUDGHPDOSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Binding affinity to recombinant imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition by Dixon plot assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 431.66, ALogP 3.29, HBA 6, HBD 5, PSA 102.18, QED 0.21
Compound (SMILES): CCCCCCCCCO[C@H]1[C@@H](N)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O.Cl
InChIKey: ZFQRRHXIFUJNNT-NNFXLSMMSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition at pH 7.0 Lineweaver-Burk plot assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 305.42, ALogP -0.09, HBA 6, HBD 5, PSA 116.17, QED 0.38
Compound (SMILES): CCCCCCCCCN(CCCCCCCCC)[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O.Cl
InChIKey: ZSWGVOKCOVUZME-LTHXJSSOSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition at pH 7.0 Lineweaver-Burk plot assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 431.66, ALogP 2.98, HBA 6, HBD 5, PSA 104.39, QED 0.23
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)ccc1-c1cccc(CNc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: ODIHLEYTPVYAPY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human C-terminal eYFP-tagged FFA1 receptor expressed in HEK-293 cells assessed as beta-arrestin2 recruitment incubated for 5 mins by BRET assay
Measurement: EC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 499.6, ALogP 5.24, HBA 5, HBD 2, PSA 92.7, QED 0.33
Compound (SMILES): CN(C)NC(=O)CCC(=O)O
InChIKey: NOQGZXFMHARMLW-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of human FIH expressed in Escherichia coli by MALDI 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 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of human KDM4E expressed in Escherichia coli 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 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of human KDM4E expressed in Escherichia coli using methyl lysine peptide substrate by AlphaScreen assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
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 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of human KDM4E expressed in Escherichia coli using methyl lysine peptide substrate by AlphaScreen assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of human KDM4E expressed in Escherichia coli 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 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of human KDM4E expressed in Escherichia coli 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 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of human KDM4E expressed in Escherichia coli using methyl lysine peptide substrate by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of human KDM4E expressed in Escherichia coli 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), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of recombinant Mycobacterium tuberculosis IspC expressed in Escherichia coli M15 using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
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: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: PDSP Secondary Binding target: ADRA2A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 647.22 nM (pChEMBL 6.190000057220459)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor by radioligand binding assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor by radioligand binding assay
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
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 -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
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)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 = 14000 nM (pChEMBL 4.849999904632568)
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 = 1200 nM (pChEMBL 5.920000076293945)
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: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1 in presence of 1 uM ATP
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 357.44, ALogP 2.38, HBA 4, HBD 3, PSA 95.08, QED 0.63
Compound (SMILES): N#Cc1ccc(-c2noc(-c3cc(F)cc(C#N)c3)n2)nc1
InChIKey: PBVKGEMPZBKZOA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat recombinant mGluR5 expressed in HEK293 cells expressing GLAST assessed as inhibition of DHPG-induced intracellular Ca2+ level after 30 mins by FLIPR assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
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 30 secs by bioluminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.56, ALogP 6.47, HBA 4, HBD 1, PSA 62.3, QED 0.45
Compound (SMILES): NS(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: VORWCQRDADUXEU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human CA1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human CA1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1425 nM (pChEMBL 5.849999904632568)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human CA1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human CA1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 633 nM (pChEMBL 6.199999809265137)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human CA1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human CA1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human CA1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 473 nM (pChEMBL 6.329999923706055)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human CA1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human CA1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full length human CA1 cytosolic isoform preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 379 nM (pChEMBL 6.420000076293945)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 326.42, ALogP 2.87, HBA 2, HBD 0, PSA 23.55, QED 0.86
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: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
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: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 477.55, ALogP 2.97, HBA 10, HBD 2, PSA 145.87, QED 0.41
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PIK3C2alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.57, ALogP 1.05, HBA 11, HBD 2, PSA 152.35, QED 0.49
Compound (SMILES): COc1ccc(Nc2nccnc2-c2cc(N)nc(C)n2)cn1
InChIKey: IFEHHBCJSIHKDR-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 = 120 nM (pChEMBL 6.920000076293945)
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: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 343.78, ALogP 2.62, HBA 8, HBD 2, PSA 111.73, QED 0.74
Compound (SMILES): COc1ccc(Nc2ncc(C)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: SZCHCSAKGOOKBA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.36, ALogP 2.28, HBA 8, HBD 2, PSA 111.73, QED 0.75
Compound (SMILES): Cc1nc(N)c(F)c(-c2cccnc2Nc2cccc3[nH]ncc23)n1
InChIKey: HARJKCVVWJVELN-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 = 930 nM (pChEMBL 6.03000020980835)
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 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 = 3200 nM (pChEMBL 5.5)
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 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 = 28 nM (pChEMBL 7.550000190734863)
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: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
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 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 = 45 nM (pChEMBL 7.349999904632568)
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: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 22621 nM (pChEMBL 4.639999866485596)
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 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 = 8300 nM (pChEMBL 5.079999923706055)
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 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 = 1700 nM (pChEMBL 5.769999980926514)
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 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 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 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 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 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 = 4900 nM (pChEMBL 5.309999942779541)
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 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 = 640 nM (pChEMBL 6.190000057220459)
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: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 868 nM (pChEMBL 6.059999942779541)
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 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 = 120 nM (pChEMBL 6.920000076293945)
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 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 = 520 nM (pChEMBL 6.28000020980835)
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 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 = 2 nM (pChEMBL 8.699999809265137)
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 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 = 12 nM (pChEMBL 7.920000076293945)
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 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 = 51 nM (pChEMBL 7.289999961853027)
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: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of potassium channel Kv1.5 (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): O=C1NCCc2ccc(OCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
InChIKey: QXPBZNWEPREKHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Receptor Binding Assay: 5-HT2A:(1) The prepared membrane was applied with 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 Methysergide (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-Ketanserin 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 of the reaction tubes was incubated at 37° C. for 15 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.(6) The scintillation vial were put into Liquid Scintillation Counter for counting.Inhibition rate(I%)=(Total binding tube cpm−compound cpm)/(Total binding tube cpm−nonspecific binding tube cpm)×100% .
Measurement: Ki = 29.2 nM (pChEMBL 7.539999961853027)
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(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
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 = 1040 nM (pChEMBL 5.980000019073486)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in CHO cells after 1.5 hrs by microbeta counting method
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
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: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in CHO cells after 1.5 hrs by microbeta counting method
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant His6-tagged PI3K p110beta expressed in baculovirus infected cells using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
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: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
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 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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 317.36, ALogP 3.05, HBA 6, HBD 3, PSA 105.4, QED 0.54
Compound (SMILES): COc1ccc(Nc2ncccc2-c2nc(C)nc(N)n2)cn1
InChIKey: XZIRFISMMDAPDH-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 309.33, ALogP 1.97, HBA 8, HBD 2, PSA 111.73, QED 0.75