lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc2)cn1
InChIKey: SXSHRCRPTWSWQT-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using biotinylated-His-TEVhsFAK(31-686)(K454R) as substrate after 2 hrs by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.56, ALogP 6.19, HBA 5, HBD 2, PSA 81.07, QED 0.38
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(OCc4ccccc4)nc3)cc2)cc1
InChIKey: OCMTUPKQSOGIPJ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using biotinylated-His-TEVhsFAK(31-686)(K454R) as substrate after 2 hrs by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.66, ALogP 7.76, HBA 5, HBD 2, PSA 81.07, QED 0.22
Compound (SMILES): Cl.O=C(Cc1ccc(OC2CCNCC2)cc1OCCF)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: HFIBXPRICKKJTF-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity to human V2R by competitive binding assay
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 509.62, ALogP 3.68, HBA 5, HBD 1, PSA 71.11, QED 0.59
Compound (SMILES): COc1cc(C)c(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O
InChIKey: LRJIEZPKWFBSEJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant CDK5/p25 (unknown origin) expressed in Escherichia coli using [gamma-33P]ATP after 30 mins
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 513.5, ALogP 5.47, HBA 9, HBD 3, PSA 123, QED 0.27
Compound (SMILES): CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(N[C@H]2CC[C@H](C(=O)N3CCC(O)CC3)CC2)n1
InChIKey: NXWXUDHOUKWAQU-MEMLXQNLSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Binding affinity to PDGFRB (unknown origin)
Measurement: Kd = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 555.7, ALogP 3.19, HBA 9, HBD 2, PSA 126.65, QED 0.39
Compound (SMILES): CCc1nc2c(Cc3ccc(C(=O)NO)cc3)cccc2c(=O)n1CCc1ccccc1
InChIKey: HPCPCLJRBNRLLW-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human recombinant HDAC11 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 = 37100 nM (pChEMBL 4.429999828338623)
Descriptors: MW 427.5, ALogP 3.91, HBA 5, HBD 2, PSA 84.22, QED 0.35
Compound (SMILES): Cc1nc2cccc(/C=C/C(=O)NO)c2c(=O)n1-c1ccccc1
InChIKey: KUKBDBQCXIHWRC-ZHACJKMWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.34, ALogP 2.21, HBA 5, HBD 2, PSA 84.22, QED 0.44
Compound (SMILES): Cc1nc2ccc(/C=C/C(=O)NO)cc2c(=O)n1-c1ccccc1
InChIKey: JNOVVOHLHNGPOH-CSKARUKUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 = 7480 nM (pChEMBL 5.130000114440918)
Descriptors: MW 321.34, ALogP 2.21, HBA 5, HBD 2, PSA 84.22, QED 0.44
Compound (SMILES): Cc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1-c1ccccc1
InChIKey: MDTWRJDWPUJHKT-CSKARUKUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 321.34, ALogP 2.21, HBA 5, HBD 2, PSA 84.22, QED 0.44
Compound (SMILES): Cc1nc2c(/C=C/C(=O)NO)cccc2c(=O)n1-c1ccccc1
InChIKey: STSNTVHQAOSMDW-ZHACJKMWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.34, ALogP 2.21, HBA 5, HBD 2, PSA 84.22, QED 0.44
Compound (SMILES): Cc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1Cc1ccccc1
InChIKey: DROCPQHWNIUOQA-CSKARUKUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 335.36, ALogP 2.27, HBA 5, HBD 2, PSA 84.22, QED 0.44
Compound (SMILES): Cc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCc1ccccc1
InChIKey: NVEBAMFLYZFKKW-CSKARUKUSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta aggregation (unknown origin) after 4 hrs by thioflavin S assay in absence of Zn2+
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 349.39, ALogP 2.47, HBA 5, HBD 2, PSA 84.22, QED 0.42
Compound (SMILES): Cc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCc1c[nH]c2ccccc12
InChIKey: PYZKRYQFSYSEQK-VQHVLOKHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 388.43, ALogP 2.95, HBA 5, HBD 3, PSA 100.01, QED 0.28
Compound (SMILES): O=C(/C=C/c1ccc2c(=O)n(CCc3ccccc3)cnc2c1)NO
InChIKey: VAAWIYIVFTYJRI-VQHVLOKHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 335.36, ALogP 2.16, HBA 5, HBD 2, PSA 84.22, QED 0.43
Compound (SMILES): CCc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCc1ccccc1
InChIKey: AULBTEVAVDTQLP-PKNBQFBNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 363.42, ALogP 2.72, HBA 5, HBD 2, PSA 84.22, QED 0.4
Compound (SMILES): O=C(O)/C=C/C(=O)N1N=C(c2c(-c3ccc(Br)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: ZQRQLCVEOGQBJA-BUHFOSPRSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Negative allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 576.83, ALogP 5.93, HBA 4, HBD 2, PSA 102.83, QED 0.29
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: PXQFOMCFQUXMBP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00959
Assay: Negative allosteric modulation of recombinant rat GluN2A receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 534.4, ALogP 6.04, HBA 4, HBD 2, PSA 102.83, QED 0.31
Compound (SMILES): CC(C)(C)NC(=O)NCC(C)(C)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: SNVFHXONMCDHFX-SANMLTNESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence assay
Measurement: Ki = 5.14 nM (pChEMBL 8.289999961853027)
Descriptors: MW 472.61, ALogP 6.42, HBA 3, HBD 2, PSA 58.95, QED 0.34
Compound (SMILES): CC(C)(CNS(=O)(=O)CC(F)(F)F)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: AWBMTFDCCHSMQU-DEOSSOPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence assay
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 519.56, ALogP 5.8, HBA 4, HBD 1, PSA 63.99, QED 0.3
Compound (SMILES): CC(C)(CNC(=O)CC(F)(F)F)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: ZIKKLQCMCXRRTF-VWLOTQADSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence assay
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 483.51, ALogP 6.39, HBA 3, HBD 1, PSA 46.92, QED 0.31
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccc2c(-c3ccc(F)cc3)ncn2c1
InChIKey: ZBGCAQUDICMIKZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor-LBD (unknown origin) by fluorescence polarization assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 470.57, ALogP 6.39, HBA 5, HBD 1, PSA 59.29, QED 0.31
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(-c3ccc(F)cc3)ncn2c1
InChIKey: IXAXEADAFHYHSQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor-LBD (unknown origin) by fluorescence polarization assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 471.56, ALogP 5.79, HBA 6, HBD 1, PSA 72.18, QED 0.34
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccn2c(-c3ccccc3)ncc2c1
InChIKey: KGKFAHFHFYCFAE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor-LBD (unknown origin) by fluorescence polarization assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 453.57, ALogP 5.65, HBA 6, HBD 1, PSA 72.18, QED 0.36
Compound (SMILES): O=C(Nc1ccc(F)c(C(F)(F)F)c1)Nc1nnc(-c2ccncc2)s1
InChIKey: WMCOYUSJXXCHFH-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in BLM helicase unwinding activity using 5'-biotin labeled forked-DNA as substrate after 1 hr by PAGE analysis
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 383.33, ALogP 4.4, HBA 5, HBD 2, PSA 79.8, QED 0.66
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CCN(C)CC1
InChIKey: SOSWXMRNLZWISK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: EGFR Exon 19 Deletion and Exon 20 T790M Concurrent Mutations: A compound's ability in selectively inhibiting EGFR exon 19 deletion and T790M concurrent mutations can be assessed using Ba/F3 cells, a murine pro-B cell line, which have been transduced with EGFR exon 19 deletion and T790M mutation. An expression vector, pLVX-IRES puro (Clontech) coding for human EGFR E746-A750 deletion and T790M Mutation, was transfected into HEK293 cells by the Trans-Lentiviral ORF Packaging System (Thermo Scientific), to produce virus encoding EGFR exon 19 deletion and T790M mutations. Ba/F3 (DSMZ) cells maintained in RPMI 1640 medium supplemented with 10% fetal bovine serum, 200 μM L-glutamine/200 μg/mL penicillin/200 μg/mL streptomycin (Life Technology) and 10 ng/mL IL-3 (R&D system), were infected by EGFR E746-A750 deletion and T790M Mutation virus and subsequently selected by puromycin (Life Technology) selection and IL-3 depletion. Ba/F3 cells expressing EGFR E746-A750 deletion and T790M Mutation (named Ba/F3-EGFR-Del/T790M) can proliferate in the absence of IL-3. The anti-proliferative activity of compounds was determined as follows: BaF3-EGFR-Del/T790M cells seeded in 96 well plates (2500 cells/well) were treated with test compound (dissolved in DMSO) at a series of concentrations (4-fold dilution, top concentration: 10,000 nM). The plates were incubated for 72 h in a 37° C. incubator with 5% CO2, and the number of viable cells in each well were measured indirectly by CellTiter 96® Aqueous One Solution Cell Proliferation Assay (Promega; this assay is a colorimetric method for determining the number of viable cells through measurement of their metabolic activity by detection of enzymatic conversion of tetrazolium salts into blue formazan derivatives). Reagent (20 μL) was added into each well, and the plates were returned to the incubator for 2 h. The absorbance in each well was then measured at 490 nm using an Envision plate reader (Perkin Elmer). IC50 values were calculated by determining the concentration of compound required to decrease the MTS signal by 50% comparing to the DMSO control in best-fit curves using Microsoft XLfit software or Accelrys Pipeline Pilot.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 519.01, ALogP 4.07, HBA 9, HBD 2, PSA 99.92, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c(OC)cc1N1CCN(C)CC1
InChIKey: ARSLABFLEJRETK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 483.58, ALogP 4.25, HBA 7, HBD 3, PSA 98.41, QED 0.34
Compound (SMILES): COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: IZHDXWHHMHQBQI-SOFGYWHQSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 477.96, ALogP 4.25, HBA 8, HBD 2, PSA 96.68, QED 0.37
Compound (SMILES): O=C(c1c(F)c(F)c(C(=O)N2CCC(N3CCCC3)CC2)c(F)c1F)N1CCC(N2CCCC2)CC1
InChIKey: FXJZBQCICDTLDO-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.58, ALogP 3.64, HBA 4, HBD 0, PSA 47.1, QED 0.46
Compound (SMILES): Cc1cc(C(=O)N2CCC(N3CCCC3)CC2)c(C)cc1C(=O)N1CCC(N2CCCC2)CC1
InChIKey: GYLLVMCMBGNTPI-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.67, ALogP 3.7, HBA 4, HBD 0, PSA 47.1, QED 0.68
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c2ccccc12)N1CCC(N2CCCC2)CC1
InChIKey: DHHJYZJPDYGXTE-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.68, ALogP 4.24, HBA 4, HBD 0, PSA 47.1, QED 0.65
Compound (SMILES): O=C(c1ccc2cc(C(=O)N3CCC(N4CCCC4)CC3)ccc2c1)N1CCC(N2CCCC2)CC1
InChIKey: PNOFHNWKTSYJQI-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.68, ALogP 4.24, HBA 4, HBD 0, PSA 47.1, QED 0.65
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)o1)N1CCC(N2CCCC2)CC1
InChIKey: CWHSXVLZCSVPNR-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.58, ALogP 2.68, HBA 5, HBD 0, PSA 60.24, QED 0.74
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)s1)N1CCC(N2CCCC2)CC1
InChIKey: DXYZHMYQVXITLW-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.65, ALogP 3.15, HBA 5, HBD 0, PSA 47.1, QED 0.72
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: PQOOIERVZAXHBP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Binding affinity to L3MBTL3 (unknown origin) by isothermal titration calorimetric assay
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 529.73, ALogP 4.83, HBA 5, HBD 1, PSA 59.13, QED 0.58
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(NCc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: OVRNYUBVMFXXBA-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.76, ALogP 4.7, HBA 5, HBD 1, PSA 59.13, QED 0.55
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Cc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: IQFNTVZARNOVIR-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.74, ALogP 4.68, HBA 4, HBD 0, PSA 47.1, QED 0.55
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Oc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: ZLXWPCBVLILWIW-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.71, ALogP 4.88, HBA 5, HBD 0, PSA 56.33, QED 0.53
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(-c2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: MDMZPCZMVQJPHJ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.71, ALogP 4.75, HBA 4, HBD 0, PSA 47.1, QED 0.58
Compound (SMILES): O=C(c1cccc(Br)c1)N1CCC(N2CCCC2)CC1
InChIKey: OWGLFIKZKQOYHZ-UHFFFAOYSA-N
Target: MBT domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05BQ5
Assay: Antagonist activity at MBTD1 (unknown origin) assessed as inhibition of MBTD1/biotinylated H4K20Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.26, ALogP 3.15, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C(c1cccc(Br)c1)N1CC2CCC(C1)C2N1CCCC1
InChIKey: YMTXFWXRZYKGBA-UHFFFAOYSA-N
Target: Scm-like with four MBT domains protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHJ3
Assay: Antagonist activity at SFMBT1 (unknown origin) assessed as inhibition of SFMBT1/biotinylated H3K9Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.3, ALogP 3.4, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CCN1Cc2ccc(NC(=O)c3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)cc2C1
InChIKey: WLYODYRGAADTOM-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.6, ALogP 3.97, HBA 4, HBD 1, PSA 55.89, QED 0.76
Compound (SMILES): CCN1Cc2ccc(NC(=O)c3ccc(C(=O)N4CC5CCC(C4)C5N4CCCC4)cc3)cc2C1
InChIKey: ZBQHGPSGVFGJFB-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.63, ALogP 4.22, HBA 4, HBD 1, PSA 55.89, QED 0.71
Compound (SMILES): CCN1Cc2ccc(NC(=O)c3ccc(C(=O)N4CCC(C5CCCN5)CC4)cc3)cc2C1
InChIKey: OBWFOTDCVMCZMZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of JARID1A (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.6, ALogP 3.88, HBA 4, HBD 2, PSA 64.68, QED 0.73
Compound (SMILES): CCN1Cc2ccc(NC(=O)c3ccc(C(=O)N4CCC(C5CCCN5)CC4)cc3Nc3ccccc3)cc2C1
InChIKey: BKWGSIZDACKFHE-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.71, ALogP 5.62, HBA 5, HBD 3, PSA 76.71, QED 0.36
Compound (SMILES): CCN1Cc2ccc(NC(=O)c3ccc(C(=O)N4CCC(C5CCCN5)CC4)c(Nc4ccccc4)c3)cc2C1
InChIKey: DRWIINODRIXUJU-UHFFFAOYSA-N
Target: PHD finger protein 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUL5
Assay: Inhibition of PHF23 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.71, ALogP 5.62, HBA 5, HBD 3, PSA 76.71, QED 0.36
Compound (SMILES): COc1ccc(NC(=S)NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)cc1
InChIKey: XYZIPKBTOPMPRH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) using histone H1 as substrate after 10 mins in presence of [gamma-32P]-ATP
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 442.54, ALogP 4.98, HBA 5, HBD 2, PSA 68.18, QED 0.43
Compound (SMILES): COc1ccc(NC(=S)NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1
InChIKey: BASWGBOBVOPWNF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) using histone H1 as substrate after 10 mins in presence of [gamma-32P]-ATP
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 462.96, ALogP 5.33, HBA 5, HBD 2, PSA 68.18, QED 0.39
Compound (SMILES): COc1ccc(NC(=S)NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIKey: OQEFZDKDXVHSRX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) using histone H1 as substrate after 10 mins in presence of [gamma-32P]-ATP
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 446.51, ALogP 4.81, HBA 5, HBD 2, PSA 68.18, QED 0.43
Compound (SMILES): COc1ccc(NC(=S)NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1
InChIKey: YECDMWPRVSKSOX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) using histone H1 as substrate after 10 mins in presence of [gamma-32P]-ATP
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 458.54, ALogP 4.68, HBA 6, HBD 2, PSA 77.41, QED 0.41
Compound (SMILES): COc1ccc(NC(=S)NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1
InChIKey: BEFVJTSMLGHNEY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) using histone H1 as substrate after 10 mins in presence of [gamma-32P]-ATP
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 428.52, ALogP 4.67, HBA 5, HBD 2, PSA 68.18, QED 0.45
Compound (SMILES): O=C(c1ccc(C(=O)N2CC(N3CCCC3)C2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: JAIDOADOAGVPHM-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.56, ALogP 2.31, HBA 4, HBD 0, PSA 47.1, QED 0.76
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)C2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: WJQHQKIHBYLYIP-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.59, ALogP 2.7, HBA 4, HBD 0, PSA 47.1, QED 0.75
Compound (SMILES): O=C(NCCCN1CCCC1)c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1
InChIKey: SPLUBTFHLUTBEU-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.58, ALogP 2.6, HBA 4, HBD 1, PSA 55.89, QED 0.7
Compound (SMILES): O=C(c1ccc(C(=O)N2CC3(CCNC3)C2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: MKARHKYZRAPRFF-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.54, ALogP 1.82, HBA 4, HBD 1, PSA 55.89, QED 0.85
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC3(CCNC3)C2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: NEPFACRPABARFH-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.56, ALogP 2.21, HBA 4, HBD 1, PSA 55.89, QED 0.83
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC3(CCNC3)CC2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: TUICSVNZJCNGID-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.59, ALogP 2.6, HBA 4, HBD 1, PSA 55.89, QED 0.81
Compound (SMILES): O=C(c1ccc(C(=O)N2CC3CNCC3C2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: HPOLXXAPUZXKSU-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.54, ALogP 1.68, HBA 4, HBD 1, PSA 55.89, QED 0.84
Compound (SMILES): CN1CCN2CC(NC(=O)c3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)CC2C1
InChIKey: XJDDEFAOESHKGJ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.6, ALogP 1.51, HBA 5, HBD 1, PSA 59.13, QED 0.77
Compound (SMILES): O=C(c1ccc(C(=O)N2CCCC(N3CCCC3)CC2)cc1)N1CCCC(N2CCCC2)CC1
InChIKey: CZDTWWIDKSJJCN-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.67, ALogP 3.87, HBA 4, HBD 0, PSA 47.1, QED 0.68
Compound (SMILES): O=C(c1ccc(C(=O)N2CC3CCC(C2)C3N2CCCC2)cc1)N1CC2CCC(C1)C2N1CCCC1
InChIKey: ABHPHENAXTYOLN-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.69, ALogP 3.58, HBA 4, HBD 0, PSA 47.1, QED 0.65
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCC3)CC2)cc1)N1CCC(N2CCC2)CC1
InChIKey: UAZNMBLSWRXTOZ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.56, ALogP 2.31, HBA 4, HBD 0, PSA 47.1, QED 0.76
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(C3CCCN3)CC2)cc1)N1CCC(C2CCCN2)CC1
InChIKey: HTEPOQOWHCXEIX-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.62, ALogP 2.9, HBA 4, HBD 2, PSA 64.68, QED 0.76
Compound (SMILES): CN1CCCC1C1CCN(C(=O)c2ccc(C(=O)N3CCC(C4CCCN4C)CC3)cc2)CC1
InChIKey: QXLVRTXUBXODOO-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.67, ALogP 3.58, HBA 4, HBD 0, PSA 47.1, QED 0.68
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCCC3)CC2)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: HOUMUCTZMMLNTR-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.67, ALogP 3.87, HBA 4, HBD 0, PSA 47.1, QED 0.68
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(C(=O)N3CCC(N(C)C)CC3)cc2)CC1
InChIKey: PYZMHDRTHUISPZ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.54, ALogP 2.02, HBA 4, HBD 0, PSA 47.1, QED 0.79
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)nc1)N1CCC(N2CCCC2)CC1
InChIKey: WSDUTOYHLVENGI-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.6, ALogP 2.48, HBA 5, HBD 0, PSA 59.99, QED 0.72
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Br)c1)N1CCC(N2CCCC2)CC1
InChIKey: NONWCDXEYNQQEC-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.51, ALogP 3.85, HBA 4, HBD 0, PSA 47.1, QED 0.61
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c([N+](=O)[O-])c1)N1CCC(N2CCCC2)CC1
InChIKey: CBIKBQZFFZTRHZ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.61, ALogP 3, HBA 6, HBD 0, PSA 90.24, QED 0.47
Compound (SMILES): Nc1cc(C(=O)N2CCC(N3CCCC3)CC2)ccc1C(=O)N1CCC(N2CCCC2)CC1
InChIKey: KTJRRGSBWCVPRP-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.63, ALogP 2.67, HBA 5, HBD 1, PSA 73.12, QED 0.71
Compound (SMILES): O=C(c1ccccc1C(=O)N1CCC(N2CCCC2)CC1)N1CCC(N2CCCC2)CC1
InChIKey: ISABJSIQAAPABZ-UHFFFAOYSA-N
Target: PHD finger protein 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUL5
Assay: Inhibition of PHF23 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.62, ALogP 3.09, HBA 4, HBD 0, PSA 47.1, QED 0.72
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(C(=O)N2CCC(N3CCCC3)CC2)c1)N1CCC(N2CCCC2)CC1
InChIKey: OBTXWVRLLMDZSD-UHFFFAOYSA-N
Target: PHD finger protein 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUL5
Assay: Inhibition of PHF23 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 618.87, ALogP 3.79, HBA 6, HBD 0, PSA 70.65, QED 0.48
Compound (SMILES): O=C(c1ccc(S(=O)(=O)N2CCC(N3CCCC3)CC2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: MQRCIGKVFFUBDE-UHFFFAOYSA-N
Target: PHD finger protein 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUL5
Assay: Inhibition of PHF23 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.67, ALogP 2.64, HBA 5, HBD 0, PSA 64.17, QED 0.66
Compound (SMILES): O=C(c1ccc(N2CCC(N3CCCC3)CC2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: QVFQGWUDJLAMFR-UHFFFAOYSA-N
Target: PHD finger protein 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUL5
Assay: Inhibition of PHF23 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.61, ALogP 3.45, HBA 4, HBD 0, PSA 30.03, QED 0.76
Compound (SMILES): O=C(c1ccc(CN2CCC(N3CCCC3)CC2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: LDRBWBBFEDKOAF-UHFFFAOYSA-N
Target: PHD finger protein 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUL5
Assay: Inhibition of PHF23 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.63, ALogP 3.45, HBA 4, HBD 0, PSA 30.03, QED 0.72
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: YEDGTWCJNTXURV-UHFFFAOYSA-N
Target: PHD finger protein 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUL5
Assay: Inhibition of PHF23 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.64, ALogP 3.48, HBA 4, HBD 0, PSA 47.1, QED 0.7
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1)N1CCC(N2CCCCCC2)CC1
InChIKey: WZJZTPNAPQQIOB-UHFFFAOYSA-N
Target: PHD finger protein 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUL5
Assay: Inhibition of PHF23 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.67, ALogP 3.87, HBA 4, HBD 0, PSA 47.1, QED 0.68
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCOCC3)CC2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: RPPFMIBFVHTWMX-UHFFFAOYSA-N
Target: PHD finger protein 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUL5
Assay: Inhibition of PHF23 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.62, ALogP 2.32, HBA 5, HBD 0, PSA 56.33, QED 0.7
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1)N1CCC(C2CCCCC2)CC1
InChIKey: ZVUXBUCOYMGOPB-UHFFFAOYSA-N
Target: PHD finger protein 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUL5
Assay: Inhibition of PHF23 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.66, ALogP 4.82, HBA 3, HBD 0, PSA 43.86, QED 0.66
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)CC1
InChIKey: YGOZJLJJKHNOBJ-UHFFFAOYSA-N
Target: PHD finger protein 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUL5
Assay: Inhibition of PHF23 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.58, ALogP 2.55, HBA 4, HBD 0, PSA 47.1, QED 0.76
Compound (SMILES): C[N+]1(C2CCN(C(=O)c3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)CC2)CCCC1
InChIKey: KORFLEZCHHHWRG-UHFFFAOYSA-N
Target: PHD finger protein 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUL5
Assay: Inhibition of PHF23 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.65, ALogP 3.23, HBA 3, HBD 0, PSA 43.86, QED 0.66
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1)N1CCC(C2CCCN2)CC1
InChIKey: MRJXKLSRXVQNLQ-UHFFFAOYSA-N
Target: PHD finger protein 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUL5
Assay: Inhibition of PHF23 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.62, ALogP 2.99, HBA 4, HBD 1, PSA 55.89, QED 0.79
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1)N1CCC(C2CCNCC2)CC1
InChIKey: HBENUOUZAKVLTQ-UHFFFAOYSA-N
Target: PHD finger protein 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUL5
Assay: Inhibition of PHF23 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.64, ALogP 3.24, HBA 4, HBD 1, PSA 55.89, QED 0.76
Compound (SMILES): O=C(c1ccc(C(=O)N2CCN(C3CCCC3)CC2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: NZTCAQVBEQXBEV-UHFFFAOYSA-N
Target: PHD finger protein 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUL5
Assay: Inhibition of PHF23 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.62, ALogP 3.09, HBA 4, HBD 0, PSA 47.1, QED 0.72
Compound (SMILES): CN1CCC(N2CCN(C(=O)c3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)CC2)CC1
InChIKey: TYNRILSGOVJYPH-UHFFFAOYSA-N
Target: PHD finger protein 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUL5
Assay: Inhibition of PHF23 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.66, ALogP 2.24, HBA 5, HBD 0, PSA 50.34, QED 0.68
Compound (SMILES): CC(C1CCN(C(=O)c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)CC1)N1CCN(C)CC1
InChIKey: FXWBIHHMEPMHME-UHFFFAOYSA-N
Target: PHD finger protein 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUL5
Assay: Inhibition of PHF23 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.71, ALogP 2.88, HBA 5, HBD 0, PSA 50.34, QED 0.63
Compound (SMILES): O=C(c1ccc(C(=O)N2CC3CCC(C2)C3N2CCCC2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: ZSXORKUYHHTRMO-UHFFFAOYSA-N
Target: PHD finger protein 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUL5
Assay: Inhibition of PHF23 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.65, ALogP 3.33, HBA 4, HBD 0, PSA 47.1, QED 0.69
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1)N1CCCC(N2CCCC2)CC1
InChIKey: HJRRVFVKTJZBCD-UHFFFAOYSA-N
Target: PHD finger protein 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUL5
Assay: Inhibition of PHF23 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.64, ALogP 3.48, HBA 4, HBD 0, PSA 47.1, QED 0.7
Compound (SMILES): O=C(c1cccc(C(=O)N2CCC(N3CCCC3)CC2)c1)N1CCC(N2CCCC2)CC1
InChIKey: UGRLOOWORYVTGW-UHFFFAOYSA-N
Target: PHD finger protein 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUL5
Assay: Inhibition of PHF23 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.62, ALogP 3.09, HBA 4, HBD 0, PSA 47.1, QED 0.72
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: HIWUTKCNKODAMJ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Binding affinity to L3MBTL3 (unknown origin) by isothermal titration calorimetric assay
Measurement: Kd = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 438.62, ALogP 3.09, HBA 4, HBD 0, PSA 47.1, QED 0.72
Compound (SMILES): CN1CCc2nc(COc3ccccc3)sc2C1=O
InChIKey: AOOAPFRKSGWOER-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 274.35, ALogP 2.35, HBA 4, HBD 0, PSA 42.43, QED 0.86
Compound (SMILES): O=C1CCCc2nc(C#Cc3ccccc3)sc21
InChIKey: SZGKTGVROKLYCT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Positive allosteric modulation of human mGlu3 receptor expressed in HEK293 cells by fluorescent Ca2+ assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.33, ALogP 3.06, HBA 3, HBD 0, PSA 29.96, QED 0.68
Compound (SMILES): CC(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: ZWTCGJWGJMGWIM-KESSSICBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 457.53, ALogP 5.42, HBA 6, HBD 1, PSA 72.7, QED 0.37
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5ncccn5)ccc42)C3)cc1
InChIKey: UHUCZYJVWVZKAH-AREMUKBSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 468.6, ALogP 4.31, HBA 5, HBD 0, PSA 58.56, QED 0.56
Compound (SMILES): CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2
InChIKey: VFOKSTCIRGDTBR-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: TLR7 Agonist Activity Assay: Engineered human embryonic kidney blue cells (HEK-Blue TLR cells; Invivogen) possessing a human TLR7-secreted embryonic alkaline phosphatase (SEAP) reporter transgene were suspended in a non-selective, culture medium (DMEM high-glucose (Invitrogen), supplemented with 10% fetal bovine serum (Sigma)). HEK-Blue TLR7 cells were added to each well of a 384-well tissue-culture plate (15,000 cells per well) and incubated 16-18 h at 37° C., 5% CO2. Compounds (100 nl) were dispensed into wells containing the HEK-Blue TLR cells and the treated cells were incubated at 37° C., 5% CO2. After 18 h treatment ten microliters of freshly-prepared Quanti-Blue reagent (Invivogen) was added to each well, incubated for 30 min (37° C., 5% CO2) and SEAP levels measured using an Envision plate reader (OD=620 nm). The half maximal effective concentration values (EC50; compound concentration which induced a response halfway between the assay baseline and maximum) were calculated.
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 410.52, ALogP 2.79, HBA 7, HBD 2, PSA 96.61, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)cc1
InChIKey: BZYJAFXEUBCXBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 10 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 8839 nM (pChEMBL 5.050000190734863)
Descriptors: MW 645.95, ALogP 4.22, HBA 4, HBD 1, PSA 97.54, QED 0.31
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: JFUBTJMMAHQVJI-DIOULYMOSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of potassium channel Cav1.2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 320.34, ALogP 1.86, HBA 4, HBD 2, PSA 67.17, QED 0.89
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3cnc4c(N)ncnc43)cc2)cc1
InChIKey: INQBVHWEOAKYED-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PYK2 (unknown origin)
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 481.56, ALogP 4.83, HBA 8, HBD 3, PSA 128.57, QED 0.34
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3cnc(C)c3)cc2)cc1
InChIKey: HEQHRPBZBOEOFA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using biotinylated-His-TEVhsFAK(31-686)(K454R) as substrate after 2 hrs by scintillation counting analysis
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 428.54, ALogP 5.62, HBA 5, HBD 2, PSA 76.77, QED 0.44
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3ccnc3)cc2)cc1
InChIKey: UFUDJJBHRBMKDD-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using biotinylated-His-TEVhsFAK(31-686)(K454R) as substrate after 2 hrs by scintillation counting analysis
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 414.51, ALogP 5.31, HBA 5, HBD 2, PSA 76.77, QED 0.48
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3cnnc3)cc2)cc1
InChIKey: QWBIFVYQZVMANV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK kinase (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 415.5, ALogP 4.7, HBA 6, HBD 2, PSA 89.66, QED 0.51
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3nnc(S)n3C)cc2)cc1
InChIKey: LCGWKKYPAXXXPK-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK kinase (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 461.6, ALogP 5.21, HBA 7, HBD 3, PSA 89.66, QED 0.36
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3cnc(Cl)c3Cl)cc2)cc1
InChIKey: FJBJLLWDMQHEBQ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using biotinylated-His-TEVhsFAK(31-686)(K454R) as substrate after 2 hrs by scintillation counting analysis
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 483.4, ALogP 6.61, HBA 5, HBD 2, PSA 76.77, QED 0.34
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3cncc3C)cc2)cc1
InChIKey: JSUVAYVYZLLXNX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK kinase (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 9020 nM (pChEMBL 5.039999961853027)
Descriptors: MW 428.54, ALogP 5.62, HBA 5, HBD 2, PSA 76.77, QED 0.44
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3csnn3)cc2)cc1
InChIKey: IRSCZNCGMYWXAY-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK kinase (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 432.55, ALogP 5.64, HBA 6, HBD 2, PSA 84.73, QED 0.44
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3nnnc3C)cc2)cc1
InChIKey: LLLIYKLRWQOPGZ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK kinase (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 430.52, ALogP 4.41, HBA 7, HBD 2, PSA 102.55, QED 0.5
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3cnco3)cc2)cc1
InChIKey: FSWRFMXJBKPOTE-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK kinase (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.5, ALogP 5.78, HBA 5, HBD 2, PSA 84.98, QED 0.44
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3cnnn3)cc2)cc1
InChIKey: QGUGSIVNZPWVQH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK kinase (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 416.49, ALogP 4.1, HBA 7, HBD 2, PSA 102.55, QED 0.52
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3nncn3C)cc2)cc1
InChIKey: HDCHOQUOIZCTAU-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK kinase (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 17600 nM (pChEMBL 4.75)
Descriptors: MW 429.53, ALogP 4.92, HBA 6, HBD 2, PSA 89.66, QED 0.48
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3cccnc3)cc2)cc1
InChIKey: JMQOIKOCLOMDPW-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using biotinylated-His-TEVhsFAK(31-686)(K454R) as substrate after 2 hrs by scintillation counting analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 425.54, ALogP 6.18, HBA 4, HBD 2, PSA 71.84, QED 0.41
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(N)nc3)cc2)cc1
InChIKey: LRUCJVKBTVPLFN-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK kinase (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 440.55, ALogP 5.77, HBA 5, HBD 3, PSA 97.86, QED 0.38
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccncc3)cc2)cc1
InChIKey: FDJZQQFTZNUNEI-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK kinase (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 425.54, ALogP 6.18, HBA 4, HBD 2, PSA 71.84, QED 0.41
Compound (SMILES): COc1cc(OC)nc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc2)n1
InChIKey: KUBYYBWHXPIUIM-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Binding affinity to FAK kinase (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 9630 nM (pChEMBL 5.019999980926514)
Descriptors: MW 486.58, ALogP 5.6, HBA 7, HBD 2, PSA 103.19, QED 0.37