lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: BETBNWGUKZUUAX-OTVXOJSOSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 349.44, ALogP 3.04, HBA 6, HBD 2, PSA 80.2, QED 0.76
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OC[C@@H]3CCCO3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: UYHKCQAFCWYUAF-DSKINZAPSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1 receptor (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 433.56, ALogP 3.9, HBA 7, HBD 1, PSA 78.43, QED 0.61
Compound (SMILES): CC1(C)CC[C@@H](COc2cccc(-c3cn([C@H]4C[C@@H](CN5CCC5)C4)c4ncnc(N)c34)c2)O1
InChIKey: BCTIPSBBPQBXAG-DWLFOUALSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Her1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.61, ALogP 4.67, HBA 7, HBD 1, PSA 78.43, QED 0.55
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCC34CCC(CC3)O4)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: LYOCYPVMXHFJAK-YFHMBBFDSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.59, ALogP 4.43, HBA 7, HBD 1, PSA 78.43, QED 0.56
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cccc(OC[C@@H]5CCCO5)c4F)c4c(N)ncnc43)C2)CC1
InChIKey: KJDKBIYPTUYYHT-ZCNNSNEGSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.6, ALogP 3.25, HBA 8, HBD 1, PSA 98.74, QED 0.55
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cc(OC[C@@H]5CCCO5)ccc4F)c4c(N)ncnc43)C2)CC1
InChIKey: YXLQJZQRBVGUCM-ZVDOUQERSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PRKCQ (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.6, ALogP 3.25, HBA 8, HBD 1, PSA 98.74, QED 0.55
Compound (SMILES): CCN(CC)CCCCNCc1cc(C=O)ccn1
InChIKey: NHIASYVLWXWKDU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5C (2 to 1560 residues) expressed in baculovirus infected sf9 cells using biotin-H3K4me3 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by AlphaLisa assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 263.38, ALogP 2.11, HBA 4, HBD 1, PSA 45.23, QED 0.52
Compound (SMILES): CCN(CCN(C)C)C(=O)CNCc1cc(CNC(=O)C(F)(F)F)ccn1
InChIKey: NEJVXTLMGJPXNG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5C (2 to 1560 residues) expressed in baculovirus infected sf9 cells using biotin-H3K4me3 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by AlphaLisa assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 389.42, ALogP 0.76, HBA 5, HBD 2, PSA 77.57, QED 0.62
Compound (SMILES): CCN(CCN(C)C)C(=O)CNCc1cc(C(=O)O)ccn1
InChIKey: RGGMVQDDHDCRDM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (1 to 349 residues) (unknown origin) expressed in Escherichia coli using biotinylated histone H3 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by AlphaLisa assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 308.38, ALogP 0.28, HBA 5, HBD 2, PSA 85.77, QED 0.68
Compound (SMILES): CCOC(=O)c1ccnc(CNCC(=O)N(CC)CCN(C)C)c1
InChIKey: WCILOMUUNVPIKQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (1 to 809 residues) (unknown origin) expressed in Escherichia coli using biotin-H3K4me3 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by AlphaLisa assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 336.44, ALogP 0.76, HBA 6, HBD 1, PSA 74.77, QED 0.64
Compound (SMILES): O=C(O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIKey: LRULVYSBRWUVGR-FCHUYYIVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 using H3K4Me2 peptide as substrate incubated for 60 min by horseradish peroxidase coupled assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 364.49, ALogP 3.74, HBA 3, HBD 2, PSA 52.57, QED 0.79
Compound (SMILES): CC(C)(C)NC(=O)C1c2ccccc2C(=O)N1Cc1ccccc1-c1ccccc1
InChIKey: MHXXAZLCVMJKPJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 398.51, ALogP 4.97, HBA 2, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): Cc1c(O)ccc2c1C(=O)N(Cc1ccccc1-c1ccccc1)C2C(=O)NC(C)(C)C
InChIKey: FZIZRJKMCCBMMF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 428.53, ALogP 4.98, HBA 3, HBD 2, PSA 69.64, QED 0.62
Compound (SMILES): Cc1cc(C(=O)Nc2nc3cccc(Cl)c3n2[C@@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)ccn1
InChIKey: IOMMMLWIABWRKL-WUTDNEBXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant in human H3255 cells assessed as suppression of cell proliferation
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 495.03, ALogP 4.32, HBA 6, HBD 1, PSA 83.36, QED 0.52
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccsc23)c1
InChIKey: FDMQDKQUTRLUBU-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Compound was evaluated for inhibition of human ABCB11 in an in vitro assay with cellular components measured by filtration, liquid scintillation counting
Measurement: AC50 = 12999.9 nM (pChEMBL 4.889999866485596)
Descriptors: MW 486.6, ALogP 5.1, HBA 8, HBD 2, PSA 82.62, QED 0.35
Compound (SMILES): CCCCCCCCOC(=O)c1ccc(O)c2ncccc12
InChIKey: YKHNNZLMYRHIDM-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 catalytic domain (unknown origin) after 24 hrs by alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.39, ALogP 4.46, HBA 4, HBD 1, PSA 59.42, QED 0.58
Compound (SMILES): N[C@H]1CC[C@@H](Nc2cc[nH]c(=O)c2-c2nc3ccccc3[nH]2)CC1
InChIKey: JLWGOAGEDWMEBT-TXEJJXNPSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SNF1LK2 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 323.4, ALogP 2.6, HBA 4, HBD 4, PSA 99.59, QED 0.6
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O
InChIKey: LGOXKBJUNDKRRI-NAIDRFLWSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Binding affinity to CBX7 (unknown origin) assessed as dissociation constant by fluorescence polarization analysis
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1486.49
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2cc(-c3ccc4[nH]nc(O)c4c3)ccn2)CC1
InChIKey: OTOUCEKJIQXXLM-DYLHXGEVSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human TPA assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki > 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 469.59, ALogP 4.5, HBA 5, HBD 4, PSA 116.92, QED 0.32
Compound (SMILES): COC(=O)Nc1ccc(-c2ccnc([C@H](Cc3ccccc3)NC(=O)[C@H]3CC[C@H](CN)CC3)c2)cc1
InChIKey: YAJFVXIHHOXQOV-MYIHVTGJSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human TPA assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki > 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 486.62, ALogP 5.09, HBA 5, HBD 3, PSA 106.34, QED 0.41
Compound (SMILES): Nc1ncc(-c2ccnc(Nc3ccncc3)n2)c(CC2CC2)n1
InChIKey: XXSDLQLNIVFIJI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta assessed as reduction in PIP3 product complex formation measured after 30 mins in presence of ATP by quantitative PI3P ELISA assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.37, ALogP 2.61, HBA 7, HBD 2, PSA 102.5, QED 0.74
Compound (SMILES): CC1CN(CC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1
InChIKey: HGBLIBDRBSWLRN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human recombinant thrombin using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 419.57, ALogP 3.76, HBA 3, HBD 2, PSA 76.66, QED 0.55
Compound (SMILES): Cc1cccc2c(=O)n(CC(=O)NCCc3ccc(OC(F)F)cc3)cnc12
InChIKey: WEUURVDRAOHVLV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells by 45Ca2+ uptake assay
Measurement: EC50 > 47000 nM (pChEMBL 4.328000068664551)
Descriptors: MW 387.39, ALogP 2.67, HBA 5, HBD 1, PSA 73.22, QED 0.68
Compound (SMILES): C=CC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)[C@@H](OC)C1
InChIKey: ODMXWZROLKITMS-RISCZKNCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible binding affinity to human wild type EGFR expressed in baculovirus by fluorometric analysis
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 431.88, ALogP 2.13, HBA 8, HBD 2, PSA 110.19, QED 0.55
Compound (SMILES): NCc1cccc(Cn2nnc(-c3onc(O)c3C[C@H](N)C(=O)O)n2)c1
InChIKey: RVAKWTBISFVYTO-NSHDSACASA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19492
Assay: Agonist activity at recombinant rat GluA3 receptor flip isoform expressed in Xenopus laevis oocytes by two-electrode voltage clamp assay
Measurement: EC50 = 49700 nM (pChEMBL 4.300000190734863)
Descriptors: MW 359.35, ALogP -0.5, HBA 10, HBD 4, PSA 179.2, QED 0.43
Compound (SMILES): O=C1[C@H](c2ccc(F)cc2)[C@@H](c2ccc3c(c2)OCO3)N1C1CCN(C(=O)n2cncn2)CC1
InChIKey: XRIROGBLGLPXQI-FGZHOGPDSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat MAGL
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 463.47, ALogP 2.95, HBA 7, HBD 0, PSA 89.79, QED 0.56
Compound (SMILES): Cn1cnc2ncn(Cc3nc(CCc4ccc(Cl)cc4)no3)c(=O)c21
InChIKey: AWJBWNUUODWOKQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of methylglyoxal-induced 45Ca2+ uptake preincubated for 10 mins followed by methylglyoxal addition measured after 3 mins by TopCount microplate scintillator counting method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 370.8, ALogP 2, HBA 8, HBD 0, PSA 91.63, QED 0.53
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: BETBNWGUKZUUAX-OTVXOJSOSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 349.44, ALogP 3.04, HBA 6, HBD 2, PSA 80.2, QED 0.76
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OC[C@@H]3CCCO3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: UYHKCQAFCWYUAF-DSKINZAPSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of Ins receptor (unknown origin)
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 433.56, ALogP 3.9, HBA 7, HBD 1, PSA 78.43, QED 0.61
Compound (SMILES): CC1(C)CC[C@@H](COc2cccc(-c3cn([C@H]4C[C@@H](CN5CCC5)C4)c4ncnc(N)c34)c2)O1
InChIKey: BCTIPSBBPQBXAG-DWLFOUALSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K-beta (unknown origin)
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 461.61, ALogP 4.67, HBA 7, HBD 1, PSA 78.43, QED 0.55
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCC34CCC(CC3)O4)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: LYOCYPVMXHFJAK-YFHMBBFDSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.59, ALogP 4.43, HBA 7, HBD 1, PSA 78.43, QED 0.56
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cccc(OC[C@@H]5CCCO5)c4F)c4c(N)ncnc43)C2)CC1
InChIKey: KJDKBIYPTUYYHT-ZCNNSNEGSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.6, ALogP 3.25, HBA 8, HBD 1, PSA 98.74, QED 0.55
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cc(OC[C@@H]5CCCO5)ccc4F)c4c(N)ncnc43)C2)CC1
InChIKey: YXLQJZQRBVGUCM-ZVDOUQERSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 508.6, ALogP 3.25, HBA 8, HBD 1, PSA 98.74, QED 0.55
Compound (SMILES): CCN(CC)CCCCNCc1cc(C=O)ccn1
InChIKey: NHIASYVLWXWKDU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6A (SINGLE PROTEIN), Homo sapiens
UniProt: O15550
Assay: Inhibition of KDM6A (919 to 1401 residues) (unknown origin) expressed in Escherichia coli using biotinylated histone H3 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by AlphaLisa assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 263.38, ALogP 2.11, HBA 4, HBD 1, PSA 45.23, QED 0.52
Compound (SMILES): CCN(CCN(C)C)C(=O)CNCc1cc(CNC(=O)C(F)(F)F)ccn1
InChIKey: NEJVXTLMGJPXNG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6A (SINGLE PROTEIN), Homo sapiens
UniProt: O15550
Assay: Inhibition of KDM6A (919 to 1401 residues) (unknown origin) expressed in Escherichia coli using biotinylated histone H3 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by AlphaLisa assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 389.42, ALogP 0.76, HBA 5, HBD 2, PSA 77.57, QED 0.62
Compound (SMILES): CCN(CCN(C)C)C(=O)CNCc1cc(C(=O)O)ccn1
InChIKey: RGGMVQDDHDCRDM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (1 to 809 residues) (unknown origin) expressed in Escherichia coli using biotin-H3K4me3 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by AlphaLisa assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 308.38, ALogP 0.28, HBA 5, HBD 2, PSA 85.77, QED 0.68
Compound (SMILES): CCOC(=O)c1ccnc(CNCC(=O)N(CC)CCN(C)C)c1
InChIKey: WCILOMUUNVPIKQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6A (SINGLE PROTEIN), Homo sapiens
UniProt: O15550
Assay: Inhibition of KDM6A (919 to 1401 residues) (unknown origin) expressed in Escherichia coli using biotinylated histone H3 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by AlphaLisa assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 336.44, ALogP 0.76, HBA 6, HBD 1, PSA 74.77, QED 0.64
Compound (SMILES): O=C(O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIKey: LRULVYSBRWUVGR-FCHUYYIVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin) using H3K4me2 as substrate assessed as apparent inhibition constant by HRP-coupled amplex red assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 364.49, ALogP 3.74, HBA 3, HBD 2, PSA 52.57, QED 0.79
Compound (SMILES): Cc1c(O)ccc2c1C(=O)N(Cc1ccccc1-c1ccccc1)C2C(=O)NC(C)(C)C
InChIKey: FZIZRJKMCCBMMF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 428.53, ALogP 4.98, HBA 3, HBD 2, PSA 69.64, QED 0.62
Compound (SMILES): Cc1cc(C(=O)Nc2nc3cccc(Cl)c3n2[C@@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)ccn1
InChIKey: IOMMMLWIABWRKL-WUTDNEBXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR Del ex19 mutant in human HCC827 cells assessed as suppression of cell proliferation
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 495.03, ALogP 4.32, HBA 6, HBD 1, PSA 83.36, QED 0.52
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccsc23)c1
InChIKey: FDMQDKQUTRLUBU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 = 28589.7 nM (pChEMBL 4.539999961853027)
Descriptors: MW 486.6, ALogP 5.1, HBA 8, HBD 2, PSA 82.62, QED 0.35
Compound (SMILES): CCCCCCCCOC(=O)c1ccc(O)c2ncccc12
InChIKey: YKHNNZLMYRHIDM-UHFFFAOYSA-N
Target: Prolyl 4-hydroxylase (SINGLE PROTEIN), Paramecium bursaria Chlorella virus 1
UniProt: Q84406
Assay: Inhibition of N-terminal His6-tagged recombinant Paramecium bursaria chlorella virus 1 CPH expressed in Escherichia coli Rosetta 2 (DE3) cells pre-incubated for 5 mins before 2OG as substrate and Fe2 as co-factor addition in presence of L-ascorbate and measured after 5 mins MALDI TOF MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.39, ALogP 4.46, HBA 4, HBD 1, PSA 59.42, QED 0.58
Compound (SMILES): N[C@H]1CC[C@@H](Nc2cc[nH]c(=O)c2-c2nc3ccccc3[nH]2)CC1
InChIKey: JLWGOAGEDWMEBT-TXEJJXNPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 323.4, ALogP 2.6, HBA 4, HBD 4, PSA 99.59, QED 0.6
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O
InChIKey: LGOXKBJUNDKRRI-NAIDRFLWSA-O
Target: Chromobox protein homolog 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC52
Assay: Binding affinity to CBX8 (unknown origin) assessed as dissociation constant by fluorescence polarization analysis
Measurement: Kd = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1486.49
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2cc(-c3ccc4[nH]nc(O)c4c3)ccn2)CC1
InChIKey: OTOUCEKJIQXXLM-DYLHXGEVSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki > 14060 nM (pChEMBL 4.8520002365112305)
Descriptors: MW 469.59, ALogP 4.5, HBA 5, HBD 4, PSA 116.92, QED 0.32
Compound (SMILES): COC(=O)Nc1ccc(-c2ccnc([C@H](Cc3ccccc3)NC(=O)[C@H]3CC[C@H](CN)CC3)c2)cc1
InChIKey: YAJFVXIHHOXQOV-MYIHVTGJSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki > 14060 nM (pChEMBL 4.8520002365112305)
Descriptors: MW 486.62, ALogP 5.09, HBA 5, HBD 3, PSA 106.34, QED 0.41
Compound (SMILES): Nc1ncc(-c2ccnc(Nc3ccncc3)n2)c(CC2CC2)n1
InChIKey: XXSDLQLNIVFIJI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta assessed as reduction in PIP3 product complex formation
Measurement: EC50 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 319.37, ALogP 2.61, HBA 7, HBD 2, PSA 102.5, QED 0.74
Compound (SMILES): CC1CN(CC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1
InChIKey: HGBLIBDRBSWLRN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human recombinant factor 10a using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 419.57, ALogP 3.76, HBA 3, HBD 2, PSA 76.66, QED 0.55
Compound (SMILES): Cc1cccc2c(=O)n(CC(=O)NCCc3ccc(OC(F)F)cc3)cnc12
InChIKey: WEUURVDRAOHVLV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells by 45Ca2+ uptake assay
Measurement: EC50 > 47000 nM (pChEMBL 4.328000068664551)
Descriptors: MW 387.39, ALogP 2.67, HBA 5, HBD 1, PSA 73.22, QED 0.68
Compound (SMILES): O=C1[C@H](c2ccc(F)cc2)[C@@H](c2ccc3c(c2)OCO3)N1C1CCN(C(=O)n2cncn2)CC1
InChIKey: XRIROGBLGLPXQI-FGZHOGPDSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant C-terminal His6-tagged human MAGL expressed in Escherichia coli using 2-arachidonoyl-[3H]-glycerol as substrate incubated for 20 mins by scintillation counting method
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 463.47, ALogP 2.95, HBA 7, HBD 0, PSA 89.79, QED 0.56
Compound (SMILES): Cn1cnc2ncn(Cc3nc(CCc4ccc(Cl)cc4)no3)c(=O)c21
InChIKey: AWJBWNUUODWOKQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in tetracycline-inducible T-REx expression system transfected CHO cells assessed as inhibition of hypo osmolarity buffer-induced 45Ca2+ uptake preincubated for 10 mins followed by hypo osmolarity buffer addition measured after 3 mins by TopCount microplate scintillator counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 370.8, ALogP 2, HBA 8, HBD 0, PSA 91.63, QED 0.53
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: BETBNWGUKZUUAX-OTVXOJSOSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.44, ALogP 3.04, HBA 6, HBD 2, PSA 80.2, QED 0.76
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OC[C@@H]3CCCO3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: UYHKCQAFCWYUAF-DSKINZAPSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 receptor (unknown origin)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 433.56, ALogP 3.9, HBA 7, HBD 1, PSA 78.43, QED 0.61
Compound (SMILES): CC1(C)CC[C@@H](COc2cccc(-c3cn([C@H]4C[C@@H](CN5CCC5)C4)c4ncnc(N)c34)c2)O1
InChIKey: BCTIPSBBPQBXAG-DWLFOUALSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin)
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 461.61, ALogP 4.67, HBA 7, HBD 1, PSA 78.43, QED 0.55
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCC34CCC(CC3)O4)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: LYOCYPVMXHFJAK-YFHMBBFDSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1 receptor (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 459.59, ALogP 4.43, HBA 7, HBD 1, PSA 78.43, QED 0.56
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cccc(OC[C@@H]5CCCO5)c4F)c4c(N)ncnc43)C2)CC1
InChIKey: KJDKBIYPTUYYHT-ZCNNSNEGSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70 (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.6, ALogP 3.25, HBA 8, HBD 1, PSA 98.74, QED 0.55
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cc(OC[C@@H]5CCCO5)ccc4F)c4c(N)ncnc43)C2)CC1
InChIKey: YXLQJZQRBVGUCM-ZVDOUQERSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.6, ALogP 3.25, HBA 8, HBD 1, PSA 98.74, QED 0.55
Compound (SMILES): CCN(CC)CCCCNCc1cc(C=O)ccn1
InChIKey: NHIASYVLWXWKDU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of human C-terminal FLAG-tagged KDM6B (1043 residues) expressed in baculovirus infected sf9 cells using H3K27me3 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by AlphaLisa assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 263.38, ALogP 2.11, HBA 4, HBD 1, PSA 45.23, QED 0.52
Compound (SMILES): CCN(CCN(C)C)C(=O)CNCc1cc(CNC(=O)C(F)(F)F)ccn1
InChIKey: NEJVXTLMGJPXNG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of human C-terminal FLAG-tagged KDM6B (1043 residues) expressed in baculovirus infected sf9 cells using H3K27me3 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by AlphaLisa assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 389.42, ALogP 0.76, HBA 5, HBD 2, PSA 77.57, QED 0.62
Compound (SMILES): CCN(CCN(C)C)C(=O)CNCc1cc(C(=O)O)ccn1
InChIKey: RGGMVQDDHDCRDM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5C (2 to 1560 residues) expressed in baculovirus infected sf9 cells using biotin-H3K4me3 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by AlphaLisa assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 308.38, ALogP 0.28, HBA 5, HBD 2, PSA 85.77, QED 0.68
Compound (SMILES): CCOC(=O)c1ccnc(CNCC(=O)N(CC)CCN(C)C)c1
InChIKey: WCILOMUUNVPIKQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B in human U2OS cells assessed as reduction in demethylation of H3K4me3 after 20 hrs by Hoechst 33342 staining based immunofluorescence assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 336.44, ALogP 0.76, HBA 6, HBD 1, PSA 74.77, QED 0.64
Compound (SMILES): O=C(O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIKey: LRULVYSBRWUVGR-FCHUYYIVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at Adenosine A2a receptor (unknown origin)
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 364.49, ALogP 3.74, HBA 3, HBD 2, PSA 52.57, QED 0.79
Compound (SMILES): Cc1cc(C(=O)Nc2nc3cccc(Cl)c3n2[C@@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)ccn1
InChIKey: IOMMMLWIABWRKL-WUTDNEBXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) in human NCI-H1975 cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 495.03, ALogP 4.32, HBA 6, HBD 1, PSA 83.36, QED 0.52
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccsc23)c1
InChIKey: FDMQDKQUTRLUBU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 486.6, ALogP 5.1, HBA 8, HBD 2, PSA 82.62, QED 0.35
Compound (SMILES): N[C@H]1CC[C@@H](Nc2cc[nH]c(=O)c2-c2nc3ccccc3[nH]2)CC1
InChIKey: JLWGOAGEDWMEBT-TXEJJXNPSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of AMPKa1 (unknown origin)
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 323.4, ALogP 2.6, HBA 4, HBD 4, PSA 99.59, QED 0.6
Compound (SMILES): Nc1ncc(-c2ccnc(Nc3ccncc3)n2)c(CC2CC2)n1
InChIKey: XXSDLQLNIVFIJI-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human VPS34 assessed as reduction in PIP3 product complex formation measured after 30 mins in presence of ATP by quantitative PI3P ELISA assay
Measurement: EC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 319.37, ALogP 2.61, HBA 7, HBD 2, PSA 102.5, QED 0.74
Compound (SMILES): O=C1[C@H](c2ccc(F)cc2)[C@@H](c2ccc3c(c2)OCO3)N1C1CCN(C(=O)n2cncn2)CC1
InChIKey: XRIROGBLGLPXQI-FGZHOGPDSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant C-terminal His6-tagged human MAGL expressed in Escherichia coli using 2-arachidonoyl-[3H]-glycerol as substrate incubated for 20 mins by scintillation counting method
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 463.47, ALogP 2.95, HBA 7, HBD 0, PSA 89.79, QED 0.56
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: BETBNWGUKZUUAX-OTVXOJSOSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 349.44, ALogP 3.04, HBA 6, HBD 2, PSA 80.2, QED 0.76
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OC[C@@H]3CCCO3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: UYHKCQAFCWYUAF-DSKINZAPSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of Ret (unknown origin)
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 433.56, ALogP 3.9, HBA 7, HBD 1, PSA 78.43, QED 0.61
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCC34CCC(CC3)O4)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: LYOCYPVMXHFJAK-YFHMBBFDSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of full length IGF-1 receptor (unknown origin) autophosphorylation transfected in HEK293 cells pretreated for 60 mins followed by IGF-1 stimulation measured after 10 mins by quantitative Western blot analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 459.59, ALogP 4.43, HBA 7, HBD 1, PSA 78.43, QED 0.56
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cccc(OC[C@@H]5CCCO5)c4F)c4c(N)ncnc43)C2)CC1
InChIKey: KJDKBIYPTUYYHT-ZCNNSNEGSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURKA (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.6, ALogP 3.25, HBA 8, HBD 1, PSA 98.74, QED 0.55
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cc(OC[C@@H]5CCCO5)ccc4F)c4c(N)ncnc43)C2)CC1
InChIKey: YXLQJZQRBVGUCM-ZVDOUQERSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.6, ALogP 3.25, HBA 8, HBD 1, PSA 98.74, QED 0.55
Compound (SMILES): CCN(CCN(C)C)C(=O)CNCc1cc(C(=O)O)ccn1
InChIKey: RGGMVQDDHDCRDM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6A (SINGLE PROTEIN), Homo sapiens
UniProt: O15550
Assay: Inhibition of KDM6A (919 to 1401 residues) (unknown origin) expressed in Escherichia coli using biotinylated histone H3 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by AlphaLisa assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 308.38, ALogP 0.28, HBA 5, HBD 2, PSA 85.77, QED 0.68
Compound (SMILES): CCOC(=O)c1ccnc(CNCC(=O)N(CC)CCN(C)C)c1
InChIKey: WCILOMUUNVPIKQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C in human U2OS cells assessed as reduction in demethylation of H3K4me3 after 20 hrs by Hoechst 33342 staining based immunofluorescence assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 336.44, ALogP 0.76, HBA 6, HBD 1, PSA 74.77, QED 0.64
Compound (SMILES): O=C(O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIKey: LRULVYSBRWUVGR-FCHUYYIVSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at Adrenergic a1B receptor (unknown origin)
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 364.49, ALogP 3.74, HBA 3, HBD 2, PSA 52.57, QED 0.79
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccsc23)c1
InChIKey: FDMQDKQUTRLUBU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 12318.3 nM (pChEMBL 4.909999847412109)
Descriptors: MW 486.6, ALogP 5.1, HBA 8, HBD 2, PSA 82.62, QED 0.35
Compound (SMILES): N[C@H]1CC[C@@H](Nc2cc[nH]c(=O)c2-c2nc3ccccc3[nH]2)CC1
InChIKey: JLWGOAGEDWMEBT-TXEJJXNPSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRA (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 323.4, ALogP 2.6, HBA 4, HBD 4, PSA 99.59, QED 0.6
Compound (SMILES): Nc1ncc(-c2ccnc(Nc3ccncc3)n2)c(CC2CC2)n1
InChIKey: XXSDLQLNIVFIJI-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human VPS34 assessed as reduction in PIP3 product complex formation
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 319.37, ALogP 2.61, HBA 7, HBD 2, PSA 102.5, QED 0.74
Compound (SMILES): O=C1[C@H](c2ccc(F)cc2)[C@@H](c2ccc3c(c2)OCO3)N1C1CCN(C(=O)n2cncn2)CC1
InChIKey: XRIROGBLGLPXQI-FGZHOGPDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.47, ALogP 2.95, HBA 7, HBD 0, PSA 89.79, QED 0.56
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: BETBNWGUKZUUAX-OTVXOJSOSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of VPS34 (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 > 9100 nM (pChEMBL 5.040999889373779)
Descriptors: MW 349.44, ALogP 3.04, HBA 6, HBD 2, PSA 80.2, QED 0.76
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OC[C@@H]3CCCO3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: UYHKCQAFCWYUAF-DSKINZAPSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck (unknown origin)
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 433.56, ALogP 3.9, HBA 7, HBD 1, PSA 78.43, QED 0.61
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCC34CCC(CC3)O4)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: LYOCYPVMXHFJAK-YFHMBBFDSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of full length IGF-1 receptor (unknown origin) transfected in Ba/F3 cells assessed as cell proliferation
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 459.59, ALogP 4.43, HBA 7, HBD 1, PSA 78.43, QED 0.56
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cccc(OC[C@@H]5CCCO5)c4F)c4c(N)ncnc43)C2)CC1
InChIKey: KJDKBIYPTUYYHT-ZCNNSNEGSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1 receptor (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 508.6, ALogP 3.25, HBA 8, HBD 1, PSA 98.74, QED 0.55
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cc(OC[C@@H]5CCCO5)ccc4F)c4c(N)ncnc43)C2)CC1
InChIKey: YXLQJZQRBVGUCM-ZVDOUQERSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.6, ALogP 3.25, HBA 8, HBD 1, PSA 98.74, QED 0.55
Compound (SMILES): CCN(CCN(C)C)C(=O)CNCc1cc(C(=O)O)ccn1
InChIKey: RGGMVQDDHDCRDM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of human C-terminal FLAG-tagged KDM6B (1043 residues) expressed in baculovirus infected sf9 cells using H3K27me3 as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by AlphaLisa assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 308.38, ALogP 0.28, HBA 5, HBD 2, PSA 85.77, QED 0.68
Compound (SMILES): O=C(O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIKey: LRULVYSBRWUVGR-FCHUYYIVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at Adrenergic b2 receptor (unknown origin)
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 364.49, ALogP 3.74, HBA 3, HBD 2, PSA 52.57, QED 0.79
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccsc23)c1
InChIKey: FDMQDKQUTRLUBU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 486.6, ALogP 5.1, HBA 8, HBD 2, PSA 82.62, QED 0.35
Compound (SMILES): N[C@H]1CC[C@@H](Nc2cc[nH]c(=O)c2-c2nc3ccccc3[nH]2)CC1
InChIKey: JLWGOAGEDWMEBT-TXEJJXNPSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of AMPKalpha (unknown origin)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 323.4, ALogP 2.6, HBA 4, HBD 4, PSA 99.59, QED 0.6
Compound (SMILES): O=C1[C@H](c2ccc(F)cc2)[C@@H](c2ccc3c(c2)OCO3)N1C1CCN(C(=O)n2cncn2)CC1
InChIKey: XRIROGBLGLPXQI-FGZHOGPDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.47, ALogP 2.95, HBA 7, HBD 0, PSA 89.79, QED 0.56
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: BETBNWGUKZUUAX-OTVXOJSOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 349.44, ALogP 3.04, HBA 6, HBD 2, PSA 80.2, QED 0.76
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OC[C@@H]3CCCO3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: UYHKCQAFCWYUAF-DSKINZAPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Her1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.56, ALogP 3.9, HBA 7, HBD 1, PSA 78.43, QED 0.61
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCC34CCC(CC3)O4)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: LYOCYPVMXHFJAK-YFHMBBFDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG channel expressed in HEK293 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 459.59, ALogP 4.43, HBA 7, HBD 1, PSA 78.43, QED 0.56
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cccc(OC[C@@H]5CCCO5)c4F)c4c(N)ncnc43)C2)CC1
InChIKey: KJDKBIYPTUYYHT-ZCNNSNEGSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of full length IGF-1 receptor (unknown origin) autophosphorylation transfected in HEK293 cells pretreated for 60 mins followed by IGF-1 stimulation measured after 10 mins by quantitative Western blot analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 508.6, ALogP 3.25, HBA 8, HBD 1, PSA 98.74, QED 0.55
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cc(OC[C@@H]5CCCO5)ccc4F)c4c(N)ncnc43)C2)CC1
InChIKey: YXLQJZQRBVGUCM-ZVDOUQERSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.6, ALogP 3.25, HBA 8, HBD 1, PSA 98.74, QED 0.55
Compound (SMILES): CCN(CCN(C)C)C(=O)CNCc1cc(C(=O)O)ccn1
InChIKey: RGGMVQDDHDCRDM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C in human U2OS cells assessed as reduction in demethylation of H3K4me3 after 20 hrs by Hoechst 33342 staining based immunofluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 308.38, ALogP 0.28, HBA 5, HBD 2, PSA 85.77, QED 0.68
Compound (SMILES): O=C(O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIKey: LRULVYSBRWUVGR-FCHUYYIVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at Adrenergic b2 receptor (unknown origin)
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 364.49, ALogP 3.74, HBA 3, HBD 2, PSA 52.57, QED 0.79
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccsc23)c1
InChIKey: FDMQDKQUTRLUBU-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 881.2 nM (pChEMBL 6.050000190734863)
Descriptors: MW 486.6, ALogP 5.1, HBA 8, HBD 2, PSA 82.62, QED 0.35
Compound (SMILES): O=C1[C@H](c2ccc(F)cc2)[C@@H](c2ccc3c(c2)OCO3)N1C1CCN(C(=O)n2cncn2)CC1
InChIKey: XRIROGBLGLPXQI-FGZHOGPDSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant C-terminal His6-tagged human MAGL expressed in Escherichia coli using 2-arachidonoyl-[3H]-glycerol as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by scintillation counting method
Measurement: IC50 = 195.8 nM (pChEMBL 6.710000038146973)
Descriptors: MW 463.47, ALogP 2.95, HBA 7, HBD 0, PSA 89.79, QED 0.56
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: BETBNWGUKZUUAX-OTVXOJSOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Her1 (unknown origin)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 349.44, ALogP 3.04, HBA 6, HBD 2, PSA 80.2, QED 0.76
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OC[C@@H]3CCCO3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: UYHKCQAFCWYUAF-DSKINZAPSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin)
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 433.56, ALogP 3.9, HBA 7, HBD 1, PSA 78.43, QED 0.61
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCC34CCC(CC3)O4)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: LYOCYPVMXHFJAK-YFHMBBFDSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 459.59, ALogP 4.43, HBA 7, HBD 1, PSA 78.43, QED 0.56
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cccc(OC[C@@H]5CCCO5)c4F)c4c(N)ncnc43)C2)CC1
InChIKey: KJDKBIYPTUYYHT-ZCNNSNEGSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of full length IGF-1 receptor (unknown origin) transfected in Ba/F3 cells assessed as cell proliferation
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 508.6, ALogP 3.25, HBA 8, HBD 1, PSA 98.74, QED 0.55
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cc(OC[C@@H]5CCCO5)ccc4F)c4c(N)ncnc43)C2)CC1
InChIKey: YXLQJZQRBVGUCM-ZVDOUQERSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of VPS34 (unknown origin) in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.6, ALogP 3.25, HBA 8, HBD 1, PSA 98.74, QED 0.55
Compound (SMILES): CCN(CCN(C)C)C(=O)CNCc1cc(C(=O)O)ccn1
InChIKey: RGGMVQDDHDCRDM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B in human U2OS cells assessed as reduction in demethylation of H3K4me3 after 20 hrs by Hoechst 33342 staining based immunofluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 308.38, ALogP 0.28, HBA 5, HBD 2, PSA 85.77, QED 0.68
Compound (SMILES): O=C(O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIKey: LRULVYSBRWUVGR-FCHUYYIVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at Cannabinoid CB2 receptor (unknown origin)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.49, ALogP 3.74, HBA 3, HBD 2, PSA 52.57, QED 0.79
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccsc23)c1
InChIKey: FDMQDKQUTRLUBU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 5497.2 nM (pChEMBL 5.260000228881836)
Descriptors: MW 486.6, ALogP 5.1, HBA 8, HBD 2, PSA 82.62, QED 0.35
Compound (SMILES): O=C1[C@H](c2ccc(F)cc2)[C@@H](c2ccc3c(c2)OCO3)N1C1CCN(C(=O)n2cncn2)CC1
InChIKey: XRIROGBLGLPXQI-FGZHOGPDSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant C-terminal His6-tagged human MAGL expressed in Escherichia coli using 2-arachidonoyl-[3H]-glycerol as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by scintillation counting method
Measurement: IC50 = 104.4 nM (pChEMBL 6.980000019073486)
Descriptors: MW 463.47, ALogP 2.95, HBA 7, HBD 0, PSA 89.79, QED 0.56
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: BETBNWGUKZUUAX-OTVXOJSOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 349.44, ALogP 3.04, HBA 6, HBD 2, PSA 80.2, QED 0.76