lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1oc2cc(OCCN3CCC(Cc4ccccc4)CC3)ccc2c2c1CCCC2
InChIKey: IHQOPGPYTRMDJH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 417.55, ALogP 5.01, HBA 4, HBD 0, PSA 42.68, QED 0.53
Compound (SMILES): COc1cccc(CC2CCN(CCOc3ccc4c5c(c(=O)oc4c3)CCCC5)CC2)c1
InChIKey: LWWYSSYDRVEIDW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 37200 nM (pChEMBL 4.429999828338623)
Descriptors: MW 447.58, ALogP 5.01, HBA 5, HBD 0, PSA 51.91, QED 0.48
Compound (SMILES): O=c1oc2cc(OCCN3CCN(Cc4ccccc4)CC3)ccc2c2c1CCCC2
InChIKey: OHDDRPINWQDGEH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 418.54, ALogP 3.87, HBA 5, HBD 0, PSA 45.92, QED 0.57
Compound (SMILES): COc1cccc(CN2CCN(CCOc3ccc4c5c(c(=O)oc4c3)CCCC5)CC2)c1
InChIKey: CACFQCMXTYRFGE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 448.56, ALogP 3.88, HBA 6, HBD 0, PSA 55.15, QED 0.51
Compound (SMILES): CN(CCCOc1ccc2c3c(c(=O)oc2c1)CCCC3)Cc1ccccc1
InChIKey: HUWWMDRBFQAIAI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 377.48, ALogP 4.57, HBA 4, HBD 0, PSA 42.68, QED 0.45
Compound (SMILES): COc1cccc(CN(C)CCCOc2ccc3c4c(c(=O)oc3c2)CCCC4)c1
InChIKey: ITYHQJQWDFKQFQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 407.51, ALogP 4.58, HBA 5, HBD 0, PSA 51.91, QED 0.4
Compound (SMILES): O=c1oc2cc(OCCCN3CCC(Cc4ccccc4)CC3)ccc2c2c1CCCC2
InChIKey: MJJPABBWHSSTTI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 431.58, ALogP 5.4, HBA 4, HBD 0, PSA 42.68, QED 0.37
Compound (SMILES): COc1cccc(CC2CCN(CCCOc3ccc4c5c(c(=O)oc4c3)CCCC5)CC2)c1
InChIKey: RHYLMHYJQBEFDV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 461.6, ALogP 5.4, HBA 5, HBD 0, PSA 51.91, QED 0.33
Compound (SMILES): O=c1oc2cc(OCCCN3CCN(Cc4ccccc4)CC3)ccc2c2c1CCCC2
InChIKey: KMFIWXMOTHJQAP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 432.56, ALogP 4.26, HBA 5, HBD 0, PSA 45.92, QED 0.41
Compound (SMILES): COc1cccc(CN2CCN(CCCOc3ccc4c5c(c(=O)oc4c3)CCCC5)CC2)c1
InChIKey: JPCDBTHAWPVJLV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 462.59, ALogP 4.27, HBA 6, HBD 0, PSA 55.15, QED 0.37
Compound (SMILES): CN(CCCCOc1ccc2c3c(c(=O)oc2c1)CCCC3)Cc1ccccc1
InChIKey: WSKTVSBIHWPZCM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 391.51, ALogP 4.96, HBA 4, HBD 0, PSA 42.68, QED 0.4
Compound (SMILES): COc1cccc(CN(C)CCCCOc2ccc3c4c(c(=O)oc3c2)CCCC4)c1
InChIKey: KEYLOFFNMVKPSA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 421.54, ALogP 4.97, HBA 5, HBD 0, PSA 51.91, QED 0.36
Compound (SMILES): O=c1oc2cc(OCCCCN3CCC(Cc4ccccc4)CC3)ccc2c2c1CCCC2
InChIKey: GTVSDMPQZNLHNQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 445.6, ALogP 5.79, HBA 4, HBD 0, PSA 42.68, QED 0.33
Compound (SMILES): COc1cccc(CC2CCN(CCCCOc3ccc4c5c(c(=O)oc4c3)CCCC5)CC2)c1
InChIKey: GGTPKCUHOKYRFT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 475.63, ALogP 5.79, HBA 5, HBD 0, PSA 51.91, QED 0.29
Compound (SMILES): O=c1oc2cc(OCCCCN3CCN(Cc4ccccc4)CC3)ccc2c2c1CCCC2
InChIKey: LLRQWHTWQOOTRV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 446.59, ALogP 4.65, HBA 5, HBD 0, PSA 45.92, QED 0.37
Compound (SMILES): COc1cccc(CN2CCN(CCCCOc3ccc4c5c(c(=O)oc4c3)CCCC5)CC2)c1
InChIKey: FOOMLDMUSXDTOO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 476.62, ALogP 4.66, HBA 6, HBD 0, PSA 55.15, QED 0.33
Compound (SMILES): CN(CCOc1ccc2c(c1)oc(=O)c1ccccc12)Cc1ccccc1
InChIKey: WLMCUWNVWHWZRR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 359.43, ALogP 4.46, HBA 4, HBD 0, PSA 42.68, QED 0.38
Compound (SMILES): COc1cccc(CN(C)CCOc2ccc3c(c2)oc(=O)c2ccccc23)c1
InChIKey: GSAZAEPRQPHTHJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 389.45, ALogP 4.47, HBA 5, HBD 0, PSA 51.91, QED 0.34
Compound (SMILES): O=c1oc2cc(OCCN3CCC(Cc4ccccc4)CC3)ccc2c2ccccc12
InChIKey: UOZWFKWFCFYMHT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.52, ALogP 5.28, HBA 4, HBD 0, PSA 42.68, QED 0.32
Compound (SMILES): COc1cccc(CC2CCN(CCOc3ccc4c(c3)oc(=O)c3ccccc34)CC2)c1
InChIKey: AKCDRGUDWHAJSH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 443.54, ALogP 5.29, HBA 5, HBD 0, PSA 51.91, QED 0.29
Compound (SMILES): O=c1oc2cc(OCCN3CCN(Cc4ccccc4)CC3)ccc2c2ccccc12
InChIKey: NHTLSLIZIOTGBZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 414.51, ALogP 4.14, HBA 5, HBD 0, PSA 45.92, QED 0.35
Compound (SMILES): COc1cccc(CN2CCN(CCOc3ccc4c(c3)oc(=O)c3ccccc34)CC2)c1
InChIKey: XMXDGPFCJLHNBV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 444.53, ALogP 4.15, HBA 6, HBD 0, PSA 55.15, QED 0.32
Compound (SMILES): CN(CCCOc1ccc2c(c1)oc(=O)c1ccccc12)Cc1ccccc1
InChIKey: VWMVVTZSFRCBOF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 373.45, ALogP 4.85, HBA 4, HBD 0, PSA 42.68, QED 0.26
Compound (SMILES): COc1cccc(CN(C)CCCOc2ccc3c(c2)oc(=O)c2ccccc23)c1
InChIKey: AODGUHXAKIDWEC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 403.48, ALogP 4.86, HBA 5, HBD 0, PSA 51.91, QED 0.24
Compound (SMILES): O=c1oc2cc(OCCCN3CCC(Cc4ccccc4)CC3)ccc2c2ccccc12
InChIKey: JCHKASOGFPNEMX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 427.54, ALogP 5.67, HBA 4, HBD 0, PSA 42.68, QED 0.22
Compound (SMILES): COc1cccc(CC2CCN(CCCOc3ccc4c(c3)oc(=O)c3ccccc34)CC2)c1
InChIKey: WOLZDYVNVPOLIK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 457.57, ALogP 5.68, HBA 5, HBD 0, PSA 51.91, QED 0.19
Compound (SMILES): O=c1oc2cc(OCCCN3CCN(Cc4ccccc4)CC3)ccc2c2ccccc12
InChIKey: YMUQNRICCRNBQY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 428.53, ALogP 4.53, HBA 5, HBD 0, PSA 45.92, QED 0.25
Compound (SMILES): COc1cccc(CN2CCN(CCCOc3ccc4c(c3)oc(=O)c3ccccc34)CC2)c1
InChIKey: KQHKJVQLBKLYNN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 458.56, ALogP 4.54, HBA 6, HBD 0, PSA 55.15, QED 0.22
Compound (SMILES): CN(CCCCOc1ccc2c(c1)oc(=O)c1ccccc12)Cc1ccccc1
InChIKey: MCFWJVVIIHDYGY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 387.48, ALogP 5.24, HBA 4, HBD 0, PSA 42.68, QED 0.24
Compound (SMILES): COc1cccc(CN(C)CCCCOc2ccc3c(c2)oc(=O)c2ccccc23)c1
InChIKey: XLWGGHNMHFSNAQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 417.51, ALogP 5.25, HBA 5, HBD 0, PSA 51.91, QED 0.21
Compound (SMILES): O=c1oc2cc(OCCCCN3CCC(Cc4ccccc4)CC3)ccc2c2ccccc12
InChIKey: KNRZCCYRCNQTBX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 441.57, ALogP 6.06, HBA 4, HBD 0, PSA 42.68, QED 0.19
Compound (SMILES): COc1cccc(CC2CCN(CCCCOc3ccc4c(c3)oc(=O)c3ccccc34)CC2)c1
InChIKey: PTBWWTXVGBBFIJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 471.6, ALogP 6.07, HBA 5, HBD 0, PSA 51.91, QED 0.17
Compound (SMILES): O=c1oc2cc(OCCCCN3CCN(Cc4ccccc4)CC3)ccc2c2ccccc12
InChIKey: TXSRJQSUOUJAIH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 442.56, ALogP 4.92, HBA 5, HBD 0, PSA 45.92, QED 0.22
Compound (SMILES): COc1cccc(CN2CCN(CCCCOc3ccc4c(c3)oc(=O)c3ccccc34)CC2)c1
InChIKey: INQSWFRTCVMRBK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 472.59, ALogP 4.93, HBA 6, HBD 0, PSA 55.15, QED 0.2
Compound (SMILES): C[n+]1ccccc1/C=N/O.[Br-]
InChIKey: UHVXAXRWEJONPZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to paraoxon-inhibited AChE (unknown origin)
Measurement: Kd = 8810 nM (pChEMBL 5.050000190734863)
Descriptors: MW 137.16, ALogP 0.32, HBA 2, HBD 1, PSA 36.47, QED 0.26
Compound (SMILES): C[n+]1ccc(/C=N/O)cc1.[Br-]
InChIKey: DBZRGCDWHIPACN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to paraoxon-inhibited AChE (unknown origin)
Measurement: Kd = 96180 nM (pChEMBL 4.019999980926514)
Descriptors: MW 137.16, ALogP 0.32, HBA 2, HBD 1, PSA 36.47, QED 0.26
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)C2CCC(F)(F)CC2)CC1
InChIKey: BCTHVHCUWYGJKE-JOCQHMNTSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 384.43, ALogP 2.86, HBA 4, HBD 3, PSA 96.11, QED 0.73
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)C2CCOCC2)CC1
InChIKey: QIEFQCNWXLTEAU-JOCQHMNTSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 350.42, ALogP 1.46, HBA 5, HBD 3, PSA 105.34, QED 0.75
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)Cc2ccccc2F)CC1
InChIKey: IZJDKDDRAYOTGH-HDJSIYSDSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 374.42, ALogP 2.42, HBA 4, HBD 3, PSA 96.11, QED 0.72
Compound (SMILES): COc1ccccc1CC(=O)Nc1c[nH]nc1C(=O)N[C@H]1CC[C@H](OC)CC1
InChIKey: YTFORVXPFIUVAF-SHTZXODSSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 386.45, ALogP 2.29, HBA 5, HBD 3, PSA 105.34, QED 0.68
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)Cc2c(Cl)cccc2Cl)CC1
InChIKey: HDOIATBUQVHXDJ-HAQNSBGRSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 425.32, ALogP 3.59, HBA 4, HBD 3, PSA 96.11, QED 0.66
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)c2ccccc2)CC1
InChIKey: VPYBJHYVRIXQPO-HDJSIYSDSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 342.4, ALogP 2.35, HBA 4, HBD 3, PSA 96.11, QED 0.78
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)c2ccccc2F)CC1
InChIKey: NVMFUMAPEQWKHK-HAQNSBGRSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 360.39, ALogP 2.49, HBA 4, HBD 3, PSA 96.11, QED 0.76
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)c2ccccc2C(F)(F)F)CC1
InChIKey: MVCZXGIDNIHVFS-HAQNSBGRSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 410.4, ALogP 3.37, HBA 4, HBD 3, PSA 96.11, QED 0.7
Compound (SMILES): CCc1ccccc1C(=O)Nc1c[nH]nc1C(=O)N[C@H]1CC[C@H](OC)CC1
InChIKey: PNKAKGKYAQLZIY-SHTZXODSSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 370.45, ALogP 2.91, HBA 4, HBD 3, PSA 96.11, QED 0.73
Compound (SMILES): COc1ccccc1C(=O)Nc1c[nH]nc1C(=O)N[C@H]1CC[C@H](OC)CC1
InChIKey: GCKUEWBVSJWQMM-JOCQHMNTSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 372.43, ALogP 2.36, HBA 5, HBD 3, PSA 105.34, QED 0.72
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)c2ccccc2Nc2ccccc2)CC1
InChIKey: QTSSRGDJHWGQHI-IYARVYRRSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 433.51, ALogP 4.09, HBA 5, HBD 4, PSA 108.14, QED 0.45
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)c2ccccc2Nc2cccc(C)c2C)CC1
InChIKey: POLVSVXQURZBBJ-WGSAOQKQSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 461.57, ALogP 4.71, HBA 5, HBD 4, PSA 108.14, QED 0.41
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)N[C@H]1CC[C@H](OC)CC1
InChIKey: LFOUNMWLSVHIGS-JOCQHMNTSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 402.45, ALogP 2.37, HBA 6, HBD 3, PSA 114.57, QED 0.66
Compound (SMILES): COc1cc(OC)c(C(=O)Nc2c[nH]nc2C(=O)N[C@H]2CC[C@H](OC)CC2)c(OC)c1
InChIKey: IJYCUHJDYAFEOT-JOCQHMNTSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 432.48, ALogP 2.38, HBA 7, HBD 3, PSA 123.8, QED 0.58
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)c2ccc(F)cc2F)CC1
InChIKey: MELJGOLOOISDFL-HAQNSBGRSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 378.38, ALogP 2.63, HBA 4, HBD 3, PSA 96.11, QED 0.75
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)c2cc(F)cc(F)c2)CC1
InChIKey: YJJDDPYPOWWODL-HDJSIYSDSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 378.38, ALogP 2.63, HBA 4, HBD 3, PSA 96.11, QED 0.75
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: DWZPGUPBWKJZDM-HDJSIYSDSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 411.29, ALogP 3.66, HBA 4, HBD 3, PSA 96.11, QED 0.7
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)c2ccc(OC(F)F)cc2)CC1
InChIKey: GDUUTLYCUXTGQM-JOCQHMNTSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 408.41, ALogP 2.95, HBA 5, HBD 3, PSA 105.34, QED 0.65
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)c2ccc(N3CCCC3)cc2)CC1
InChIKey: GIBVDDSKHMENQW-SAABIXHNSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 411.51, ALogP 2.95, HBA 5, HBD 3, PSA 99.35, QED 0.68
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)c2ccc(N3CCN(C)CC3)cc2)CC1
InChIKey: VSKLRMDMJHGXAU-UAPYVXQJSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 440.55, ALogP 2.1, HBA 6, HBD 3, PSA 102.59, QED 0.64
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)c2cc3ccccn3n2)CC1
InChIKey: HQLLBNGXUFAPMX-MQMHXKEQSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 382.42, ALogP 2, HBA 6, HBD 3, PSA 113.41, QED 0.62
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)c2cnc3ccccn23)CC1
InChIKey: GFFUGGBKTULFNJ-JOCQHMNTSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 382.42, ALogP 2, HBA 6, HBD 3, PSA 113.41, QED 0.62
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)c2c(C)nc3ccccn23)CC1
InChIKey: QEHNJBXQNRKLAX-HDJSIYSDSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 396.45, ALogP 2.31, HBA 6, HBD 3, PSA 113.41, QED 0.61
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)c2ccc(-c3ccccc3)o2)CC1
InChIKey: FHLJVZAGXXPSEH-WKILWMFISA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 408.46, ALogP 3.61, HBA 5, HBD 3, PSA 109.25, QED 0.58
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)c2ncoc2-c2ccccc2)CC1
InChIKey: MLJSTZOBGVWFLQ-SHTZXODSSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 409.45, ALogP 3, HBA 6, HBD 3, PSA 122.14, QED 0.58
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NC1CC1
InChIKey: FCKZDUKVAZTJNK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.34, ALogP 1.57, HBA 5, HBD 3, PSA 105.34, QED 0.75
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCC1
InChIKey: JUWGHVCIMRIFQO-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 344.37, ALogP 1.96, HBA 5, HBD 3, PSA 105.34, QED 0.74
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCCCC1
InChIKey: RRYFECCPZIZXEK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 372.43, ALogP 2.74, HBA 5, HBD 3, PSA 105.34, QED 0.72
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCCCCC1
InChIKey: XVHXYPREJYNIQE-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 386.45, ALogP 3.13, HBA 5, HBD 3, PSA 105.34, QED 0.66
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NC1CC2CCC1C2
InChIKey: ZCBNOXHHXGWGMW-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.44, ALogP 2.6, HBA 5, HBD 3, PSA 105.34, QED 0.71
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NN1CCOCC1
InChIKey: SCPYANGFILNQRM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.39, ALogP 0.66, HBA 7, HBD 3, PSA 117.81, QED 0.68
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NCc1ccccc1
InChIKey: SVFNNPBKOCDODT-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.4, ALogP 2.61, HBA 5, HBD 3, PSA 105.34, QED 0.58
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NCc1ccccn1
InChIKey: QMHDOQLIVAHCCU-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.39, ALogP 2, HBA 6, HBD 3, PSA 118.23, QED 0.58
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NCc1ncccc1C
InChIKey: FGSXBNALMJRFIO-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.42, ALogP 2.31, HBA 6, HBD 3, PSA 118.23, QED 0.56
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)Nc1ccccc1
InChIKey: UMGIDNPHGAJLAN-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 366.38, ALogP 2.93, HBA 5, HBD 3, PSA 105.34, QED 0.62
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)Nc1ccncc1
InChIKey: HVRUFPHUFGFCRX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 367.37, ALogP 2.33, HBA 6, HBD 3, PSA 118.23, QED 0.62
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)Nc1ccccn1
InChIKey: WCVCWAQJIQBEBG-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.37, ALogP 2.33, HBA 6, HBD 3, PSA 118.23, QED 0.62
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)N[C@H]1CC[C@H](O)CC1
InChIKey: OLFNGLQBEZYICE-HAQNSBGRSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 388.42, ALogP 1.71, HBA 6, HBD 4, PSA 125.57, QED 0.6
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCC(C)CC1
InChIKey: ITNLMOLGRLALKQ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 > 4800 nM (pChEMBL 5.318999767303467)
Descriptors: MW 386.45, ALogP 2.99, HBA 5, HBD 3, PSA 105.34, QED 0.71
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: HPXRZQICQXFGFT-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 473.53, ALogP 2.81, HBA 7, HBD 3, PSA 134.88, QED 0.59
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCN(Cc2ccccc2)C1
InChIKey: AVDPZTAJYKVDBQ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.51, ALogP 2.68, HBA 6, HBD 3, PSA 108.58, QED 0.49
Compound (SMILES): COCCNC(=O)c1n[nH]cc1NC(=O)c1c(OC)cccc1OC
InChIKey: FLDSZPYCDPPFIH-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.36, ALogP 1.06, HBA 6, HBD 3, PSA 114.57, QED 0.61
Compound (SMILES): CCCCCNC(=O)c1n[nH]cc1NC(=O)c1c(OC)cccc1OC
InChIKey: NBQJSDZRPFLUGK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 360.41, ALogP 2.6, HBA 5, HBD 3, PSA 105.34, QED 0.6
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NCCCOC(C)C
InChIKey: DEDDSEFDSDYLPC-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.44, ALogP 2.22, HBA 6, HBD 3, PSA 114.57, QED 0.54
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NCCCN(C)C
InChIKey: SMJXTJQOTKCOEN-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.43, ALogP 1.36, HBA 6, HBD 3, PSA 108.58, QED 0.57
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NCCN1CCCC1
InChIKey: NCFYJNPNQNEPRW-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.44, ALogP 1.5, HBA 6, HBD 3, PSA 108.58, QED 0.63
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NCCN1CCOCC1
InChIKey: NQLZEAYJHRFSCQ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.44, ALogP 0.74, HBA 7, HBD 3, PSA 117.81, QED 0.6
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)O
InChIKey: KWLUBAIPGBORKL-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.26, ALogP 1.38, HBA 5, HBD 3, PSA 113.54, QED 0.77
Compound (SMILES): COC(=O)c1n[nH]cc1NC(=O)c1c(OC)cccc1OC
InChIKey: PTYRPMRTFPBESU-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using Biotin-C6-PKTPKKAKKL substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.29, ALogP 1.47, HBA 6, HBD 2, PSA 102.54, QED 0.81
Compound (SMILES): O=c1oc2ccccc2c(=O)n1-c1ccc(Cl)cc1F
InChIKey: RILBUYJUPYFREN-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Mus musculus
UniProt: O35235
Assay: Inhibition of recombinant mouse RANKL-induced TRAP activity in mouse RAW264.7 cells using 4-nitrophenyl phosphate as TRAP substrate preincubated for 4 days followed by substrate addition measured after 15 mins by ELISA reader analysis
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 291.67, ALogP 2.74, HBA 4, HBD 0, PSA 52.21, QED 0.69
Compound (SMILES): O=c1[nH]c2ccc(/N=C/c3cc(Br)ccc3O)cc2[nH]1
InChIKey: ZVAZYZFTSFSLNW-FRKPEAEDSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of PTK6 (unknown origin) expressed in HEK293 cells assessed as decrease in tyrosine phosphorylation by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.16, ALogP 3.07, HBA 3, HBD 3, PSA 81.24, QED 0.63
Compound (SMILES): O=c1[nH]c2ccc(/N=C/c3ccccc3)cc2[nH]1
InChIKey: OBCVAVGTHLINHM-OQLLNIDSSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of GST-tagged PTK6 (unknown origin) assessed as phosphorylated tyrosines after 20 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.26, ALogP 2.61, HBA 2, HBD 2, PSA 61.01, QED 0.66
Compound (SMILES): O=c1[nH]c2ccc(/N=C/c3ccccc3O)cc2[nH]1
InChIKey: JIMGYIJFTOUQFO-OVCLIPMQSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of PTK6 (unknown origin) expressed in HEK293 cells assessed as decrease in tyrosine phosphorylation by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.26, ALogP 2.31, HBA 3, HBD 3, PSA 81.24, QED 0.61
Compound (SMILES): COc1ccc(Br)cc1/C=N/c1ccc2[nH]c(=O)[nH]c2c1
InChIKey: YKCMOTYUIDEACC-CAOOACKPSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of PTK6 (unknown origin) expressed in HEK293 cells assessed as decrease in tyrosine phosphorylation by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.18, ALogP 3.38, HBA 3, HBD 2, PSA 70.24, QED 0.71
Compound (SMILES): COc1cc(Br)cc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O
InChIKey: LXIXHLHUCMOAGM-REZTVBANSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of PTK6 (unknown origin) expressed in HEK293 cells assessed as decrease in tyrosine phosphorylation by chemiluminescence assay
Measurement: IC50 = 52440 nM (pChEMBL 4.28000020980835)
Descriptors: MW 362.18, ALogP 3.08, HBA 4, HBD 3, PSA 90.47, QED 0.63
Compound (SMILES): COc1cc(Br)cc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1OC
InChIKey: YQEBWNNIYSPWDE-QGMBQPNBSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of GST-tagged PTK6 (unknown origin) assessed as phosphorylated tyrosines after 20 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.21, ALogP 3.39, HBA 4, HBD 2, PSA 79.47, QED 0.69
Compound (SMILES): O=c1[nH]c2ccc(/N=C/c3cc(Cl)ccc3O)cc2[nH]1
InChIKey: HKCMXIASARTLQF-FRKPEAEDSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of PTK6 (unknown origin) expressed in HEK293 cells assessed as decrease in tyrosine phosphorylation by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.71, ALogP 2.97, HBA 3, HBD 3, PSA 81.24, QED 0.63
Compound (SMILES): COc1cccc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O
InChIKey: AOUCOLYAGFLYJD-LZYBPNLTSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of GST-tagged PTK6 (unknown origin) assessed as phosphorylated tyrosines after 20 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.29, ALogP 2.32, HBA 4, HBD 3, PSA 90.47, QED 0.64
Compound (SMILES): COc1cc(Cl)cc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O
InChIKey: ZCPNPEDSXUPRAT-REZTVBANSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of PTK6 (unknown origin) expressed in HEK293 cells assessed as decrease in tyrosine phosphorylation by chemiluminescence assay
Measurement: IC50 = 74040 nM (pChEMBL 4.130000114440918)
Descriptors: MW 317.73, ALogP 2.97, HBA 4, HBD 3, PSA 90.47, QED 0.65
Compound (SMILES): COc1cc(I)cc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O
InChIKey: HJGVEXPYSMBSOJ-REZTVBANSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of PTK6 (unknown origin) expressed in HEK293 cells assessed as decrease in tyrosine phosphorylation by chemiluminescence assay
Measurement: IC50 = 58100 nM (pChEMBL 4.239999771118164)
Descriptors: MW 409.18, ALogP 2.93, HBA 4, HBD 3, PSA 90.47, QED 0.46
Compound (SMILES): CCOc1cc(Br)cc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O
InChIKey: IWFRXGXODAQTRT-QGMBQPNBSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of GST-tagged PTK6 (unknown origin) assessed as phosphorylated tyrosines after 20 mins by ELISA
Measurement: IC50 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 376.21, ALogP 3.47, HBA 4, HBD 3, PSA 90.47, QED 0.61
Compound (SMILES): CCOc1cccc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O
InChIKey: ZSEAHTRIEMNDGU-RQZCQDPDSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of GST-tagged PTK6 (unknown origin) assessed as phosphorylated tyrosines after 20 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.31, ALogP 2.71, HBA 4, HBD 3, PSA 90.47, QED 0.65
Compound (SMILES): CCOc1cc(Cl)cc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O
InChIKey: OKSAVGBTXALUEE-QGMBQPNBSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of GST-tagged PTK6 (unknown origin) assessed as phosphorylated tyrosines after 20 mins by ELISA
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 331.76, ALogP 3.36, HBA 4, HBD 3, PSA 90.47, QED 0.64
Compound (SMILES): O=c1[nH]c2ccc(/N=C/c3cc(Br)cc(Br)c3O)cc2[nH]1
InChIKey: YMLXBLPLTAZQBK-UBKPWBPPSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of GST-tagged PTK6 (unknown origin) assessed as phosphorylated tyrosines after 20 mins by ELISA
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 411.05, ALogP 3.84, HBA 3, HBD 3, PSA 81.24, QED 0.56
Compound (SMILES): O=c1[nH]c2ccc(/N=C/c3ccc(O)cc3O)cc2[nH]1
InChIKey: AOJDVIAMXNDJLT-VIZOYTHASA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of GST-tagged PTK6 (unknown origin) assessed as phosphorylated tyrosines after 20 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.26, ALogP 2.02, HBA 4, HBD 4, PSA 101.47, QED 0.54
Compound (SMILES): COc1ccc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c(O)c1
InChIKey: BXMSNYFJMFDEGS-LZYBPNLTSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of GST-tagged PTK6 (unknown origin) assessed as phosphorylated tyrosines after 20 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.29, ALogP 2.32, HBA 4, HBD 3, PSA 90.47, QED 0.64
Compound (SMILES): O=c1[nH]c2ccc(/N=C/c3c(O)cccc3Br)cc2[nH]1
InChIKey: LSPGVPJYVLVLRJ-FRKPEAEDSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of GST-tagged PTK6 (unknown origin) assessed as phosphorylated tyrosines after 20 mins by ELISA
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 332.16, ALogP 3.07, HBA 3, HBD 3, PSA 81.24, QED 0.63
Compound (SMILES): COc1ccc(Br)c(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O
InChIKey: LUTIFBBSUONQTK-REZTVBANSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of GST-tagged PTK6 (unknown origin) assessed as phosphorylated tyrosines after 20 mins by ELISA
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 362.18, ALogP 3.08, HBA 4, HBD 3, PSA 90.47, QED 0.63
Compound (SMILES): O=c1[nH]c2ccc(/N=C/c3c(O)c(Br)cc(Br)c3Br)cc2[nH]1
InChIKey: AJGFBSNJLSZAOI-BLLMUTORSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of GST-tagged PTK6 (unknown origin) assessed as phosphorylated tyrosines after 20 mins by ELISA
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 489.95, ALogP 4.6, HBA 3, HBD 3, PSA 81.24, QED 0.36
Compound (SMILES): COc1cc(Br)c(Br)c(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O
InChIKey: IFGPRLKBEQJZAK-NGYBGAFCSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of GST-tagged PTK6 (unknown origin) assessed as phosphorylated tyrosines after 20 mins by ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 441.08, ALogP 3.85, HBA 4, HBD 3, PSA 90.47, QED 0.54
Compound (SMILES): CCOc1cc(Br)c(Br)c(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O
InChIKey: CWDLJPOSYGJLKO-FBCYGCLPSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of GST-tagged PTK6 (unknown origin) assessed as phosphorylated tyrosines after 20 mins by ELISA
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 455.11, ALogP 4.24, HBA 4, HBD 3, PSA 90.47, QED 0.51
Compound (SMILES): CCOc1cc(Cl)c(Cl)c(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O
InChIKey: UOUNOYWIBROXIZ-FBCYGCLPSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of GST-tagged PTK6 (unknown origin) assessed as phosphorylated tyrosines after 20 mins by ELISA
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 366.2, ALogP 4.02, HBA 4, HBD 3, PSA 90.47, QED 0.61
Compound (SMILES): COc1cc(Br)c(Br)c(CNc2ccc3[nH]c(=O)[nH]c3c2)c1O
InChIKey: SXXYVASCWIOPRU-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of GST-tagged PTK6 (unknown origin) assessed as phosphorylated tyrosines after 20 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.1, ALogP 3.71, HBA 4, HBD 4, PSA 90.14, QED 0.5
Compound (SMILES): CCOc1cc(Br)c(Br)c(CNc2ccc3[nH]c(=O)[nH]c3c2)c1O
InChIKey: RAFKFMVIJPWJAB-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of GST-tagged PTK6 (unknown origin) assessed as phosphorylated tyrosines after 20 mins by ELISA
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 457.12, ALogP 4.1, HBA 4, HBD 4, PSA 90.14, QED 0.46
Compound (SMILES): COc1cc(Br)c(Br)c(/C=N/c2ccc3[nH]ccc3c2)c1O
InChIKey: ODPRKOBQVGOMRM-DNTJNYDQSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of GST-tagged PTK6 (unknown origin) assessed as phosphorylated tyrosines after 20 mins by ELISA
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 424.09, ALogP 5.16, HBA 3, HBD 2, PSA 57.61, QED 0.57
Compound (SMILES): COc1cc(Br)c(Br)c(/C=N/c2ccc3[nH]cnc3c2)c1O
InChIKey: RJDLPECNZOYIMY-NGYBGAFCSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of GST-tagged PTK6 (unknown origin) assessed as phosphorylated tyrosines after 20 mins by ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 425.08, ALogP 4.55, HBA 4, HBD 2, PSA 70.5, QED 0.61
Compound (SMILES): COc1cc(Br)c(Br)c(/C=N/c2ccc3scnc3c2)c1O
InChIKey: SUIAYMHGFNFRAT-NGYBGAFCSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of GST-tagged PTK6 (unknown origin) assessed as phosphorylated tyrosines after 20 mins by ELISA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 442.13, ALogP 5.29, HBA 5, HBD 1, PSA 54.71, QED 0.56
Compound (SMILES): CCOc1cc(Br)c(Br)c(/C=N/c2ccc3[nH]ccc3c2)c1O
InChIKey: RMAPFHNEULNCEO-ZVBGSRNCSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of GST-tagged PTK6 (unknown origin) assessed as phosphorylated tyrosines after 20 mins by ELISA
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 438.12, ALogP 5.55, HBA 3, HBD 2, PSA 57.61, QED 0.53
Compound (SMILES): CCOc1cc(Br)c(Br)c(/C=N/c2ccc3[nH]cnc3c2)c1O
InChIKey: PVADOWMXYJMOMA-FBCYGCLPSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of GST-tagged PTK6 (unknown origin) assessed as phosphorylated tyrosines after 20 mins by ELISA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 439.11, ALogP 4.94, HBA 4, HBD 2, PSA 70.5, QED 0.57
Compound (SMILES): CCOc1cc(Br)c(Br)c(/C=N/c2ccc3scnc3c2)c1O
InChIKey: BZOMOAATOQLIJB-FBCYGCLPSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of GST-tagged PTK6 (unknown origin) assessed as phosphorylated tyrosines after 20 mins by ELISA
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 456.16, ALogP 5.68, HBA 5, HBD 1, PSA 54.71, QED 0.51
Compound (SMILES): COc1cc(OC)c(C(=O)/C=C/c2ccccc2)c(O)c1CN(C)C
InChIKey: UPVFWDUEQGAQID-ZHACJKMWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of Sprague-Dawley rat brain AChE using acetylthiocholin iodide as substrate preincubated for 25 mins by Ellman's/UV-vis spectroscopy analysis
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 341.41, ALogP 3.37, HBA 5, HBD 1, PSA 59, QED 0.62
Compound (SMILES): CCN(CC)Cc1c(OC)cc(OC)c(C(=O)/C=C/c2ccccc2)c1O
InChIKey: BGTXFQOECYCHRK-OUKQBFOZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of Sprague-Dawley rat brain AChE using acetylthiocholin iodide as substrate preincubated for 25 mins by Ellman's/UV-vis spectroscopy analysis
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 369.46, ALogP 4.15, HBA 5, HBD 1, PSA 59, QED 0.53