lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(N3CCOCC3)ccc2-c2n[nH]cc2C1C1CC1
InChIKey: YAEBTEGCKUXQCL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 504.53, ALogP 4.59, HBA 5, HBD 1, PSA 78.53, QED 0.56
Compound (SMILES): O=S(=O)(c1ccc(Cl)s1)N1c2cc(F)c(F)cc2-c2n[nH]cc2C1C1CC1
InChIKey: ZWYBSWYYUMKRPV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 427.89, ALogP 4.73, HBA 4, HBD 1, PSA 66.06, QED 0.66
Compound (SMILES): O=S(=O)(c1ncc(Cl)s1)N1c2cc(F)c(F)cc2-c2n[nH]cc2C1C1CC1
InChIKey: VONONKABRHIFEM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 428.87, ALogP 4.12, HBA 5, HBD 1, PSA 78.95, QED 0.68
Compound (SMILES): CC1c2c[nH]nc2-c2ccc(OCc3ccccc3)cc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LHKNBHBTVDFUOR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 465.96, ALogP 5.58, HBA 4, HBD 1, PSA 75.29, QED 0.42
Compound (SMILES): CC1c2c[nH]nc2-c2ccc(O)cc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LWOBGHMKQHIENT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 375.84, ALogP 3.71, HBA 4, HBD 2, PSA 86.29, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(-c3cncnc3)ccc2-c2n[nH]cc2C1C1CC1
InChIKey: FXIRUAYLOHCEDY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 497.5, ALogP 5.21, HBA 5, HBD 1, PSA 91.84, QED 0.42
Compound (SMILES): C[C@@H]1c2c[nH]nc2-c2cc(F)ccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: OTXHDBQTORDBPA-SNVBAGLBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 377.83, ALogP 4.14, HBA 3, HBD 1, PSA 66.06, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(I)ccc2-c2n[nH]cc2C1C1CC1
InChIKey: UMBZJEXDLIRVGZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 545.32, ALogP 5.36, HBA 3, HBD 1, PSA 66.06, QED 0.45
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(Cl)ccc2-c2n[nH]cc2C1C1CC1
InChIKey: GVVYZJLUZCRFEO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 453.87, ALogP 5.41, HBA 3, HBD 1, PSA 66.06, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cn1)N1c2ccc(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: VEHFINFYUNHULM-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 438.41, ALogP 4.29, HBA 4, HBD 1, PSA 78.95, QED 0.62
Compound (SMILES): Nc1ccc(S(=O)(=O)N2c3cc(F)c(F)cc3-c3n[nH]cc3C2C2CC2)cc1
InChIKey: IWSPIYBYHBQJGN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 402.43, ALogP 3.6, HBA 4, HBD 2, PSA 92.08, QED 0.66
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)N2c3cc(F)c(F)cc3-c3n[nH]cc3C2C2CC2)cc1
InChIKey: LSUGDVXHXZWRSM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 432.41, ALogP 3.92, HBA 5, HBD 1, PSA 109.2, QED 0.5
Compound (SMILES): CC1c2c[nH]nc2-c2cc(Cl)sc2N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: JSAGQJSPFXXMGL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 433.86, ALogP 5.08, HBA 4, HBD 1, PSA 66.06, QED 0.61
Compound (SMILES): N#Cc1ccc2c(c1)N(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C(C1CC1)c1c[nH]nc1-2
InChIKey: MVFYGFLALFZAHV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 444.44, ALogP 4.63, HBA 4, HBD 1, PSA 89.85, QED 0.64
Compound (SMILES): Cc1nc2c(s1)N(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C(C1CC1)c1c[nH]nc1-2
InChIKey: SFJIFYRXCCUSGL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 440.47, ALogP 4.52, HBA 5, HBD 1, PSA 78.95, QED 0.65
Compound (SMILES): CC1c2c[nH]nc2-n2ccnc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BJVDMVJJFLMMOT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 349.8, ALogP 2.52, HBA 5, HBD 1, PSA 83.88, QED 0.77
Compound (SMILES): COC(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C(C1CC1)c1c[nH]nc1-2
InChIKey: XJPBEJFYDYEHBO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 477.46, ALogP 4.54, HBA 5, HBD 1, PSA 92.36, QED 0.56
Compound (SMILES): CC1c2c[nH]nc2-c2ccc(OC(=O)N(C)C)cc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HTTOXZJKANWEOE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 446.92, ALogP 4.06, HBA 5, HBD 1, PSA 95.6, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2ncccc2-c2n[nH]cc2C1C1CC1
InChIKey: DCRNJLSTBCJOLV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 420.42, ALogP 4.15, HBA 4, HBD 1, PSA 78.95, QED 0.69
Compound (SMILES): O=C1OCCN1c1ccc2c(c1)N(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C(C1CC1)c1c[nH]nc1-2
InChIKey: NOKLTRPLNPRQBN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 504.49, ALogP 4.71, HBA 5, HBD 1, PSA 95.6, QED 0.56
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cccnc2-c2n[nH]cc2C1C1CC1
InChIKey: YPKQTUNVSPGFJZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 420.42, ALogP 4.15, HBA 4, HBD 1, PSA 78.95, QED 0.69
Compound (SMILES): CC1c2c[nH]nc2-c2ccncc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IFSWJYDDFODZGS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 360.83, ALogP 3.4, HBA 4, HBD 1, PSA 78.95, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(-n3ccnc3)ccc2-c2n[nH]cc2C1C1CC1
InChIKey: JPVHYVFLHXZEDM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of Gamma-secretase in human IMR-32 cells after 2 hrs by ELISA assay
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 485.49, ALogP 4.94, HBA 5, HBD 1, PSA 83.88, QED 0.44
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2-c2ccccc21
InChIKey: RHGDNTJXQKAOST-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 345.81, ALogP 3.44, HBA 3, HBD 1, PSA 66.06, QED 0.77
Compound (SMILES): C[C@@H]1c2c[nH]nc2-c2cc(F)ccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: OTXHDBQTORDBPA-SNVBAGLBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 377.83, ALogP 4.14, HBA 3, HBD 1, PSA 66.06, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2-c2ccccc21
InChIKey: RHGDNTJXQKAOST-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 345.81, ALogP 3.44, HBA 3, HBD 1, PSA 66.06, QED 0.77
Compound (SMILES): Cl.N=C(N)SCc1ccccc1Cl
InChIKey: CEICVYXCGHTEIT-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 200.69, ALogP 2.47, HBA 2, HBD 2, PSA 49.87, QED 0.57
Compound (SMILES): CC(C)CCC1(C(=O)c2cc(F)c3[nH]ccc3c2)CCNC1
InChIKey: KIMRUTAJTDBFHO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at dopamine transporter
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 302.39, ALogP 3.91, HBA 2, HBD 2, PSA 44.89, QED 0.82
Compound (SMILES): CC(C)(C)CCC1(C(=O)c2cc(F)c3[nH]ccc3c2)CCNC1
InChIKey: MJCKYDPFUPMINT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at dopamine transporter
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 316.42, ALogP 4.3, HBA 2, HBD 2, PSA 44.89, QED 0.83
Compound (SMILES): CNCC[C@@H](c1ccc(Cl)c(Cl)c1)n1nnc(C)n1
InChIKey: ZLRRLSAVNUFCQT-LBPRGKRZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at human NET expressed in MDCK cells
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 300.19, ALogP 2.49, HBA 5, HBD 1, PSA 55.63, QED 0.92
Compound (SMILES): CC(C)(C)CCC1(C(=O)c2ccc(Cl)c(Cl)c2)CCNC1
InChIKey: IYHIZUCENFBTJG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at dopamine transporter
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 328.28, ALogP 4.98, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CC(C)CC1(C(=O)c2cc(F)c3[nH]ccc3c2)CCNC1
InChIKey: BLKNUASSHDJVDJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at dopamine transporter
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 288.37, ALogP 3.52, HBA 2, HBD 2, PSA 44.89, QED 0.85
Compound (SMILES): CCCCC1(C(=O)c2cc(F)c3[nH]ccc3c2)CCNC1
InChIKey: INEHYFAMZQPYDY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at dopamine transporter
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 288.37, ALogP 3.66, HBA 2, HBD 2, PSA 44.89, QED 0.82
Compound (SMILES): O=c1cc(O)cc(/C=C/c2ccc(O)c(O)c2)o1
InChIKey: SGJNQVTUYXCBKH-HNQUOIGGSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 246.22, ALogP 1.93, HBA 5, HBD 3, PSA 90.9, QED 0.7
Compound (SMILES): Oc1ccc2c(c1O)C[C@@H](c1ccccc1)[C@@H]1CCNC[C@@H]21
InChIKey: FKYWSGYMKJUZEP-ZOBUZTSGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cells after 30 mins by scintillation counting
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 295.38, ALogP 3.13, HBA 3, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): Oc1cc2c(cc1O)[C@H]1c3ccccc3CN[C@H]1CC2
InChIKey: BGOQGUHWXBGXJW-WMLDXEAASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 267.33, ALogP 2.65, HBA 3, HBD 3, PSA 52.49, QED 0.64
Compound (SMILES): O=C(c1cc(F)c2[nH]ccc2c1)C1(Cc2ccccc2)CCNC1
InChIKey: ZOOYCXCRVKSAIY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at dopamine transporter
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 322.38, ALogP 3.71, HBA 2, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): S=C(c1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1
InChIKey: JLPIWKNGEVSKFT-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 375.34, ALogP 3.94, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): O=C1/C(=C/c2ccncc2)CCC/C1=C\c1ccncc1
InChIKey: CYVVJSKZRBZHAV-UNZYHPAISA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 276.34, ALogP 3.7, HBA 3, HBD 0, PSA 42.85, QED 0.79
Compound (SMILES): O=C1/C(=C/c2cccnc2)CCC/C1=C\c1cccnc1
InChIKey: LYDLODGAUHPYGN-OTYYAQKOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 276.34, ALogP 3.7, HBA 3, HBD 0, PSA 42.85, QED 0.79
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)[n+]2ccn(CC(OCc3ccc(Cl)cc3Cl)c3ccc(Cl)cc3Cl)c2)cc1
InChIKey: CTKNMSVWMRRCPW-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 652.26, ALogP 10.29, HBA 2, HBD 0, PSA 18.04, QED 0.15
Compound (SMILES): COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)nc1
InChIKey: XIPYFDKZPWWWGS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 624.81, ALogP 7.98, HBA 8, HBD 1, PSA 99.36, QED 0.15
Compound (SMILES): C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
InChIKey: RHWKPHLQXYSBKR-BMIGLBTASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by microtiter plate integration assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 419.38, ALogP 1.35, HBA 6, HBD 2, PSA 100.87, QED 0.78
Compound (SMILES): N=C(N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: QKFCYPKTTJCUSZ-YADHBBJMSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of matriptase 2
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 556.69, ALogP 0.33, HBA 6, HBD 7, PSA 207.35, QED 0.1
Compound (SMILES): CN(C)CCCCCCCCC(=O)N(O)CCC(=O)O
InChIKey: SBOZGYUGKHFCFF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 288.39, ALogP 1.97, HBA 4, HBD 2, PSA 81.08, QED 0.33
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C
InChIKey: GHVMTHKJUAOZJP-CGTJXYLNSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP-14 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate after 3 hrs by fluorometric assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 391.51, ALogP 2.14, HBA 4, HBD 3, PSA 98.74, QED 0.32
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIKey: GPXBXXGIAQBQNI-UHFFFAOYSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
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 489.93, ALogP 5.54, HBA 4, HBD 2, PSA 91.92, QED 0.33
Compound (SMILES): CC(=O)/N=c1/[nH]c(C)c(-c2ccc(Cl)c(S(=O)(=O)NCCO)c2)s1
InChIKey: JFVNFXCESCXMBC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 389.89, ALogP 1.42, HBA 5, HBD 3, PSA 111.62, QED 0.72
Compound (SMILES): CCCCOc1cc(C[C@@H]2CNC(=O)N2)ccc1OC
InChIKey: PDMUULPVBYQBBK-GFCCVEGCSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (79 to 438 residues) Escherichia coli BL21-CodonPlus(DE3) cells
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 278.35, ALogP 2.1, HBA 3, HBD 2, PSA 59.59, QED 0.75
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1
InChIKey: ITTRLTNMFYIYPA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human PC9 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 494.98, ALogP 4.55, HBA 8, HBD 2, PSA 91.85, QED 0.44
Compound (SMILES): Cc1[nH]c2ccccc2c1CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)c1ccccc1
InChIKey: ACDFWSNAQWFRRF-VWLOTQADSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to HIV1 NL4-3 capsid N-terminal domain by isothermal titration calorimetry
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 425.53, ALogP 4.41, HBA 2, HBD 2, PSA 65.2, QED 0.46
Compound (SMILES): COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1
InChIKey: VJYIFXVZLXQVHO-UHFFFAOYSA-N
Target: Acetolactate synthase (SINGLE PROTEIN), Lolium rigidum
UniProt: A7XBP7
Assay: Inhibition of acetolactate synthase Leu-197/Leu-197 mutant in Lolium rigidum accession A18 leaves extracts by acetolactate production assay
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 357.78, ALogP 1.35, HBA 7, HBD 2, PSA 123.17, QED 0.85
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CCOCC1
InChIKey: FOSWRYKPHVPIDJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 445.42, ALogP 3.33, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): C=CC[C@H](N)C(=O)O
InChIKey: WNNNWFKQCKFSDK-BYPYZUCNSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 115.13, ALogP -0.03, HBA 2, HBD 2, PSA 63.32, QED 0.51
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO[P@@](=O)(O)O[C@H]2[C@H]1O
InChIKey: PDXMFTWFFKBFIN-XPWFQUROSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype G230A/R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 658.42, ALogP -1.63, HBA 20, HBD 6, PSA 309.68, QED 0.13
Compound (SMILES): O=C(O)c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: MEAQCLPMSVEOQF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 392.38, ALogP 4.82, HBA 2, HBD 2, PSA 69.64, QED 0.79
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F
InChIKey: YZDJQTHVDDOVHR-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Binding constant for CAMK2D kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 413.83, ALogP 3.88, HBA 4, HBD 2, PSA 91.92, QED 0.6
Compound (SMILES): CCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C
InChIKey: GDTQLZHHDRRBEB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of p38beta (unknown origin)
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 406.49, ALogP 3.12, HBA 6, HBD 3, PSA 100.42, QED 0.56
Compound (SMILES): Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc21
InChIKey: KKKRKRMVJRHDMG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: Kd = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 388.37, ALogP 2.99, HBA 7, HBD 1, PSA 78.27, QED 0.74
Compound (SMILES): O=c1cc(C(F)(F)F)c2c(-c3cccc(C(F)(F)F)c3)n[nH]c2[nH]1
InChIKey: YEINPIKXEQEWSU-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin)
Measurement: Kd = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 347.22, ALogP 3.96, HBA 2, HBD 2, PSA 61.54, QED 0.65
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIKey: MUOKSQABCJCOPU-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H422
Assay: Inhibition of human recombinant HIPK3 by radiometric assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 349.78, ALogP 4.88, HBA 4, HBD 2, PSA 75.11, QED 0.52
Compound (SMILES): CN1Cc2ccccc2NC1=O
InChIKey: GINUUQLRYXHAPB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human His10-tagged BRD4 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 using methanol by SPR assay
Measurement: Kd = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 162.19, ALogP 1.66, HBA 1, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C(O)c1nc(-c2ccccc2)[nH]c1C(=O)O
InChIKey: GTYWKHXMYZVFSU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 232.19, ALogP 1.47, HBA 3, HBD 3, PSA 103.28, QED 0.74
Compound (SMILES): COc1cc(C(C)(C)C#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
InChIKey: FJNFXXGWYVMQNA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR Y102F mutant
Measurement: Ki = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 356.43, ALogP 2.3, HBA 7, HBD 2, PSA 105.51, QED 0.81
Compound (SMILES): Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2ccnc(N3CCNCC3)c2)cc1Cl
InChIKey: XMBSZPZJLPTFMV-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation/luminescence counting method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 495.44, ALogP 3.62, HBA 7, HBD 2, PSA 92.15, QED 0.56
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: JIFCFQDXHMUPGP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK C481S mutant (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 579.7, ALogP 5.52, HBA 7, HBD 2, PSA 105.56, QED 0.31
Compound (SMILES): CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C
InChIKey: HUXYBQXJVXOMKX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.49, ALogP 2.31, HBA 4, HBD 2, PSA 81.33, QED 0.86
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: CXQHYVUVSFXTMY-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Binding constant for CAMK2D kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 632.66, ALogP 5.77, HBA 8, HBD 2, PSA 111.25, QED 0.15
Compound (SMILES): O=C(O)c1ccc(O)c2ncccc12
InChIKey: JGRPKOGHYBAVMW-UHFFFAOYSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Mus musculus
UniProt: Q3URK3
Assay: Inhibition of recombinant mouse TET1 catalytic domain (E1367 to V2039 residues) expressed in baculovirus expression system using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 9 mins by Alphascreen assay
Measurement: IC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 189.17, ALogP 1.64, HBA 3, HBD 2, PSA 70.42, QED 0.71
Compound (SMILES): COc1cc(-c2cc(-c3cccc(O)c3)cnc2N)cc(OC)c1OC
InChIKey: CJLMANFTWLNAKC-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of GST-tagged human recombinant ALK2 (145 to 509 residues) expressed in baculovirus expression system using casein as substrate in presence of [gamma-32P]ATP incubated for 45 mins by Microscint-20 scintillation counting analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 352.39, ALogP 3.73, HBA 6, HBD 2, PSA 86.83, QED 0.73
Compound (SMILES): CC(C)n1nc(-c2cccc(O)c2)c2c(N)ncnc21
InChIKey: MWYBBCLGEHZSCP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant PI4Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 269.31, ALogP 2.36, HBA 6, HBD 2, PSA 89.85, QED 0.74
Compound (SMILES): c1cncc(C2=NCCCC2)c1
InChIKey: AUBPMADJYNSPOA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity to rat alpha7 nAChR
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 160.22, ALogP 2.05, HBA 2, HBD 0, PSA 25.25, QED 0.62
Compound (SMILES): N[C@H](CP(=O)(O)O)C(=O)O
InChIKey: LBTABPSJONFLPO-UWTATZPHSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 169.07, ALogP -1.42, HBA 3, HBD 4, PSA 120.85, QED 0.38
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)[nH]n1
InChIKey: PDOQBOJDRPLBQU-QMMMGPOBSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Inhibition of Stat5 phosphorylation in human SET2 cells after 1 hr by Western blotting
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 348.77, ALogP 3.01, HBA 7, HBD 3, PSA 104.3, QED 0.65
Compound (SMILES): CN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2)cc1
InChIKey: DTDZLJHKVNTQGZ-GOSISDBHSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to PDK1 (unknown origin) assessed as dissociation constant in presence of 5-((4-chlorophenyl)sulfonamido)-N-(2-hydroxyethyl)-2,4-dimethylbenzenesulfonamide
Measurement: Kd = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 478.88, ALogP 3.13, HBA 5, HBD 2, PSA 103.78, QED 0.69
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O
InChIKey: MPUQHZXIXSTTDU-QXGSTGNESA-N
Target: NEDD8-activating enzyme E1 regulatory subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin)-mediated neddylation assessed as suppression of cullin1-Nedd8 adduct formation preincubated for 10 mins followed by ATP addition and measured after 30 mins by immunoblot analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 443.53, ALogP 2.06, HBA 8, HBD 3, PSA 132.36, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: MHSVUSZEHNVFKW-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of CE1 in human liver microsomes using D-Luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by luminescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 340.18, ALogP 3.06, HBA 7, HBD 1, PSA 142.04, QED 0.48
Compound (SMILES): Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)cn1
InChIKey: CMWRPDHVGMHLSZ-GFCCVEGCSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Affinity On-target Cellular interaction (Western Blot (phosphorylation of the MK2 substrate HSP27 in U937 cells)) EUB0000056c MAPKAPK2
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 374.47, ALogP 4.36, HBA 5, HBD 2, PSA 66.91, QED 0.52
Compound (SMILES): N[C@H](C(=O)O)[C@H](O)C(=O)O
InChIKey: YYLQUHNPNCGKJQ-LWMBPPNESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 149.1, ALogP -2.16, HBA 4, HBD 4, PSA 120.85, QED 0.36
Compound (SMILES): CC(C)(C)n1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21
InChIKey: ILKDWZKZLIHMFM-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 317.4, ALogP 3.98, HBA 5, HBD 1, PSA 69.62, QED 0.58
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OCCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)[C@@H](O)[C@H]1O
InChIKey: KBOGUFFJCBPJEH-SQGSUPJISA-N
Target: Biotin--protein ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P50747
Assay: Inhibition of human recombinant BPL using 3H-biotin as substrate after 10 mins by liquid scintillation counting analysis
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 559.54, ALogP -0.11, HBA 13, HBD 6, PSA 216.2, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCNC(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: BMZYTDRMCBZVNH-HXUWFJFHSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: Inhibition of human CPT1B
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 399.62, ALogP 3.2, HBA 3, HBD 2, PSA 81.26, QED 0.27
Compound (SMILES): O=C(O)CCNC(=O)c1ccccc1
InChIKey: CWXYHOHYCJXYFQ-UHFFFAOYSA-N
Target: Organic anion transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCC7
Assay: TP_TRANSPORTER: inhibition of ES uptake (ES: 50nM) in hOAT3-expressing S2 cells
Measurement: IC50 = 9920 nM (pChEMBL 5)
Descriptors: MW 193.2, ALogP 0.89, HBA 2, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1
InChIKey: PKFDLKSEZWEFGL-MHARETSRSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Binding affinity to mouse C-terminal STING domain (139 to 378 residues) by isothermal titration calorimetric method
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 690.42, ALogP -3.05, HBA 20, HBD 8, PSA 349.62, QED 0.1
Compound (SMILES): C[N+](C)(C)CCOP(=O)(O)OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O
InChIKey: RZZPDXZPRHQOCG-OJAKKHQRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 488.33, ALogP -2.23, HBA 13, HBD 4, PSA 215.72, QED 0.2
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1OCCCN1CCCC1
InChIKey: QOECJCJVIMVJGX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a in human PC3 cells assessed as reduction of H3K9me2 after 48 hrs by In-Cell Western assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 509.74, ALogP 5.84, HBA 7, HBD 1, PSA 62.75, QED 0.4
Compound (SMILES): N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O
InChIKey: COESHZUDRKCEPA-ZETCQYMHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.98, ALogP 1.87, HBA 3, HBD 3, PSA 83.55, QED 0.79
Compound (SMILES): NC(=O)CC[C@@H](N)C(=O)O
InChIKey: ZDXPYRJPNDTMRX-GSVOUGTGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 146.15, ALogP -1.34, HBA 3, HBD 3, PSA 106.41, QED 0.46
Compound (SMILES): C/C(=C/C=C/[C@@H](C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: VZFRNCSOCOPNDB-AOKDLOFSSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13003
Assay: Displacement of [3H](2S, 4R)-4-MeGlu (SYM-2081) from GluK3 (unknown origin)
Measurement: Ki = 4.84 nM (pChEMBL 8.3100004196167)
Descriptors: MW 311.33, ALogP 0.97, HBA 4, HBD 4, PSA 123.93, QED 0.52
Compound (SMILES): COC(=O)C1CCN(C(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2)CC1
InChIKey: NYNAFINLHQEHKU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR expressed in Escherichia coli BL21 (DE3) cells using dihydrofolate as substrate in presence of NADPH by spectrophotometric analysis
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 436.48, ALogP 1.22, HBA 10, HBD 3, PSA 162.24, QED 0.5
Compound (SMILES): COc1cc2nc(NCCCN(C)C)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: YYFDMPHIONBOKZ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 478.64, ALogP 4.09, HBA 8, HBD 2, PSA 74.78, QED 0.4
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CSc2nc3cc4c(cc3[nH]2)OCCO4)ccc1Cl
InChIKey: CPDWGRXCTGPNOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 by isothermal titration calorimetry assay
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 439.9, ALogP 2.61, HBA 7, HBD 2, PSA 124.37, QED 0.46
Compound (SMILES): CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21
InChIKey: AAAQFGUYHFJNHI-SFHVURJKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His6-tagged BRD4 expressed in Escherichia coli by isothermal colorimetric analysis
Measurement: Kd = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 423.9, ALogP 3.66, HBA 6, HBD 1, PSA 81.4, QED 0.68
Compound (SMILES): Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: LEZWWPYKPKIXLL-SFHVURJKSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 381.69, ALogP 5.8, HBA 3, HBD 0, PSA 27.05, QED 0.54
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1
InChIKey: KOVQMCGGWATESY-VXKWHMMOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 565 nM (pChEMBL 6.25)
Descriptors: MW 585.01, ALogP 2.78, HBA 7, HBD 5, PSA 201.92, QED 0.18
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cc(-c2ccccc2)no1
InChIKey: LIIRZRQVACDFBI-HOTGVXAUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 474.47, ALogP 0.46, HBA 7, HBD 5, PSA 201.92, QED 0.26
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1
InChIKey: MMIHYNVQXYWTFM-GOTSBHOMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 565.65, ALogP 3.2, HBA 6, HBD 5, PSA 175.89, QED 0.19
Compound (SMILES): CCN1/C(=C/C(C)=O)Sc2ccc(O)cc21
InChIKey: GCSZJMUFYOAHFY-SDQBBNPISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human DYRK1A expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 370.6 nM (pChEMBL 6.429999828338623)
Descriptors: MW 235.31, ALogP 2.75, HBA 4, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CCN(Cc1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)C(C)(C)CO
InChIKey: RHGZQGXELRMGES-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 426.55, ALogP 3.22, HBA 9, HBD 3, PSA 107.26, QED 0.4
Compound (SMILES): COC(=O)C1CCN(C(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)CC1
InChIKey: UKCFUFHREWUXJJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR expressed in Escherichia coli BL21 (DE3) cells using dihydrofolate as substrate in presence of NADPH by spectrophotometric analysis
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 450.5, ALogP 1.25, HBA 10, HBD 2, PSA 153.45, QED 0.54
Compound (SMILES): O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: BJHIKXHVCXFQLS-UYFOZJQFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 180.16, ALogP -3.38, HBA 6, HBD 5, PSA 118.22, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cn1
InChIKey: WIXHEGLMUQGJCC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in Escherichia coli by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.43, ALogP 3.09, HBA 3, HBD 2, PSA 71.09, QED 0.84
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3O[C@@H]4OCC[C@@H]4[C@H]32)cc1
InChIKey: QWMNYFXRFHGYGS-DDGGWZRMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 604.72, ALogP 2.77, HBA 9, HBD 2, PSA 132.86, QED 0.38
Compound (SMILES): O=S(=O)(c1cccc2c(O)nccc12)N1CCCNCC1
InChIKey: ZAVGJDAFCZAWSZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 307.38, ALogP 0.92, HBA 5, HBD 2, PSA 82.53, QED 0.86
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)N[C@H]4CC[C@H](N5CCN(CC6CC6)CC5)CC4)cc3OC)nc2N1C(C)C
InChIKey: SXNJFOWDRLKDSF-STROYTFGSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15067
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 618.83, ALogP 4.27, HBA 9, HBD 2, PSA 106.17, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncnc(Cl)c2[N+](=O)[O-])cc1
InChIKey: DCTSAUVMCCOZNV-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 329.73, ALogP 1.43, HBA 7, HBD 2, PSA 141.11, QED 0.49
Compound (SMILES): COc1ncnc(NCc2ccc(S(N)(=O)=O)cc2)c1[N+](=O)[O-]
InChIKey: OZWJHSDFZMDTAH-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay
Measurement: Kd = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 339.33, ALogP 0.65, HBA 8, HBD 2, PSA 150.34, QED 0.57
Compound (SMILES): CSc1nc(Cl)c(C=O)c(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: NPWLBLGDDVPXFE-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay
Measurement: Kd = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 372.86, ALogP 1.92, HBA 7, HBD 2, PSA 115.04, QED 0.34
Compound (SMILES): COc1ncnc(NCCc2ccc(S(N)(=O)=O)cc2)c1[N+](=O)[O-]
InChIKey: ZIQFGPRCONAHFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 353.36, ALogP 0.7, HBA 8, HBD 2, PSA 150.34, QED 0.54
Compound (SMILES): COc1ccc(-c2nn(C3CCC3)c3ncnc(N)c23)cc1OC
InChIKey: ITOYZJGFTNTKKR-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 325.37, ALogP 2.82, HBA 7, HBD 1, PSA 88.08, QED 0.79
Compound (SMILES): CC(C)n1nc(-c2ccc3ncccc3c2)c2c(N)ncnc21
InChIKey: GEZALMMCQYDFML-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 304.36, ALogP 3.2, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): COc1ccc2c(c1)c(-c1cc3nccnc3[nH]1)cn2C
InChIKey: MIJMZVTYIXYSDK-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 278.31, ALogP 3.13, HBA 4, HBD 1, PSA 55.73, QED 0.61