lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)n1ccc(-c2cnn3ccc(Cl)nc23)n1
InChIKey: RIXVIJBWVAOGAZ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.82, ALogP 2.7, HBA 9, HBD 0, PSA 125.29, QED 0.28
Compound (SMILES): COCCn1c(=O)oc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21
InChIKey: WROFFEHIKCXWMZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of 33Pi after 1 hr by ELISA
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 388.79, ALogP 3.72, HBA 7, HBD 1, PSA 82.18, QED 0.56
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4oc(=O)n(CCOC)c4cc23)c1
InChIKey: ZAZDEVMBVNUXHY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of 33Pi after 1 hr by ELISA
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 360.37, ALogP 2.91, HBA 7, HBD 1, PSA 82.18, QED 0.55
Compound (SMILES): COCCn1c(=O)oc2cc3ncnc(Nc4ccc(F)c(F)c4)c3cc21
InChIKey: LNBBRDJTXFKNTH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of 33Pi after 1 hr by ELISA
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 372.33, ALogP 3.21, HBA 7, HBD 1, PSA 82.18, QED 0.58
Compound (SMILES): COCCn1c(=O)oc2cc3ncnc(Nc4ccc(OC)cc4)c3cc21
InChIKey: VNUNBNIYPOLHHO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of 33Pi after 1 hr by ELISA
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 366.38, ALogP 2.94, HBA 8, HBD 1, PSA 91.41, QED 0.56
Compound (SMILES): COCCn1c(=O)oc2cc3ncnc(Nc4ccc(C(C)(C)C)cc4)c3cc21
InChIKey: DIEMYACNRGOZHO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of 33Pi after 1 hr by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.46, ALogP 4.23, HBA 7, HBD 1, PSA 82.18, QED 0.55
Compound (SMILES): COCCn1c(=O)oc2cc3ncnc(Nc4ccc(Cl)cc4)c3cc21
InChIKey: NJTYORGQXIMWAB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of 33Pi after 1 hr by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.8, ALogP 3.58, HBA 7, HBD 1, PSA 82.18, QED 0.58
Compound (SMILES): COCCn1c(=O)oc2cc3ncnc(Nc4ccc(OCc5nccc(OCC(F)(F)F)c5C)cc4)c3cc21
InChIKey: HKIZZBSDAWEIPM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of 33Pi after 1 hr by ELISA
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 555.51, ALogP 5.15, HBA 10, HBD 1, PSA 113.53, QED 0.25
Compound (SMILES): COCCn1c(=O)oc2cc3ncnc(Nc4cccc(OC(C)C)c4)c3cc21
InChIKey: SKYRDWRAUBKXNE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of 33Pi after 1 hr by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.43, ALogP 3.71, HBA 8, HBD 1, PSA 91.41, QED 0.51
Compound (SMILES): COCCn1c(=O)oc2cc3ncnc(Nc4ccc(S(N)(=O)=O)cc4)c3cc21
InChIKey: KBMCNXAGTFSBAJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of 33Pi after 1 hr by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.43, ALogP 1.58, HBA 9, HBD 2, PSA 142.34, QED 0.48
Compound (SMILES): COCCn1c(=O)oc2cc3ncnc(Nc4cccc(C(C)=O)c4)c3cc21
InChIKey: BZDMINDRCWDVAJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of 33Pi after 1 hr by ELISA
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 378.39, ALogP 3.13, HBA 8, HBD 1, PSA 99.25, QED 0.51
Compound (SMILES): COCCn1c(=O)oc2cc3ncnc(Nc4ccc(OCc5ccc(Cl)cc5)c(Cl)c4)c3cc21
InChIKey: DLFLTBWFKAQPDC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of 33Pi after 1 hr by ELISA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 511.37, ALogP 5.81, HBA 8, HBD 1, PSA 91.41, QED 0.28
Compound (SMILES): COCCn1c(=O)oc2cc3ncnc(Nc4ccc(OC)c(OC)c4)c3cc21
InChIKey: UTCTXRMEMOYYKD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of 33Pi after 1 hr by ELISA
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 396.4, ALogP 2.94, HBA 9, HBD 1, PSA 100.64, QED 0.51
Compound (SMILES): CCOC(=O)c1ccc(O)c(Nc2ncnc3cc4oc(=O)n(CCOC)c4cc23)c1
InChIKey: GMUDLIKXYBVMPR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of 33Pi after 1 hr by ELISA
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 424.41, ALogP 2.81, HBA 10, HBD 2, PSA 128.71, QED 0.34
Compound (SMILES): CCOC(=O)CCCn1c(=O)oc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21
InChIKey: NANVERUYQSCCQA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of 33Pi after 1 hr by ELISA
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 444.85, ALogP 4.42, HBA 8, HBD 1, PSA 99.25, QED 0.42
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4oc(=O)n(CCCC(=O)OCC)c4cc23)c1
InChIKey: QYUDBDKAQJSQRV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of 33Pi after 1 hr by ELISA
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 416.44, ALogP 3.61, HBA 8, HBD 1, PSA 99.25, QED 0.36
Compound (SMILES): CCOC(=O)CCCn1c(=O)oc2cc3ncnc(Nc4ccccc4)c3cc21
InChIKey: MGQXGUKHTLEVKR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of 33Pi after 1 hr by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.42, ALogP 3.62, HBA 8, HBD 1, PSA 99.25, QED 0.48
Compound (SMILES): CCOC(=O)CCCn1c(=O)oc2cc3ncnc(NCc4ccccc4)c3cc21
InChIKey: ROVMTXBWSKUFBX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of 33Pi after 1 hr by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.44, ALogP 3.49, HBA 8, HBD 1, PSA 99.25, QED 0.45
Compound (SMILES): CCOC(=O)CCCn1c(=O)oc2cc3ncnc(Nc4ccc(Cl)cc4)c3cc21
InChIKey: SEUCLHIHSBSHOP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of 33Pi after 1 hr by ELISA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 426.86, ALogP 4.28, HBA 8, HBD 1, PSA 99.25, QED 0.44
Compound (SMILES): CCOC(=O)CCCn1c(=O)oc2cc3ncnc(Nc4ccc(OCc5ccccc5)c(Cl)c4)c3cc21
InChIKey: HPSAOWMIMFPHAD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of 33Pi after 1 hr by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.98, ALogP 5.86, HBA 9, HBD 1, PSA 108.48, QED 0.22
Compound (SMILES): CCOC(=O)CCCn1c(=O)oc2cc3ncnc(Nc4ccc(OC)cc4)c3cc21
InChIKey: DNZMZYWEAXBBBZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of 33Pi after 1 hr by ELISA
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 422.44, ALogP 3.63, HBA 9, HBD 1, PSA 108.48, QED 0.43
Compound (SMILES): CCOC(=O)CCCn1c(=O)oc2cc3ncnc(Nc4ccc(OCc5ccc(OC)cc5)c(Cl)c4)c3cc21
InChIKey: XCCJZSRBELZJNB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of 33Pi after 1 hr by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 563.01, ALogP 5.87, HBA 10, HBD 1, PSA 117.71, QED 0.2
Compound (SMILES): CCOC(=O)CCCn1c(=O)oc2cc3ncnc(Nc4ccc(S(N)(=O)=O)cc4)c3cc21
InChIKey: LUWMLLVIYPQKMX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of 33Pi after 1 hr by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.5, ALogP 2.27, HBA 10, HBD 2, PSA 159.41, QED 0.37
Compound (SMILES): CCOC(=O)CCCn1c(=O)oc2cc3ncnc(N[C@@H](C)c4ccccc4)c3cc21
InChIKey: QYFGAOCGWCMURE-HNNXBMFYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of 33Pi after 1 hr by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.47, ALogP 4.05, HBA 8, HBD 1, PSA 99.25, QED 0.43
Compound (SMILES): CCOC(=O)CCCn1c(=O)oc2cc3ncnc(N[C@H](C)c4ccccc4)c3cc21
InChIKey: QYFGAOCGWCMURE-OAHLLOKOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of 33Pi after 1 hr by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.47, ALogP 4.05, HBA 8, HBD 1, PSA 99.25, QED 0.43
Compound (SMILES): CCOC(=O)CCCn1c(=O)oc2cc3ncnc(Nc4ccc(OCc5nccc(OCC(F)(F)F)c5C)cc4)c3cc21
InChIKey: YLTAJYUCUXNPQQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of 33Pi after 1 hr by ELISA
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 611.58, ALogP 5.85, HBA 11, HBD 1, PSA 130.6, QED 0.17
Compound (SMILES): CCOC(=O)CCCn1c(=O)oc2cc3ncnc(Nc4ccc(OC)c(OC)c4)c3cc21
InChIKey: ABAOIOXETGMWCK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of 33Pi after 1 hr by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.47, ALogP 3.64, HBA 10, HBD 1, PSA 117.71, QED 0.38
Compound (SMILES): CCOC(=O)CCCn1c(=O)oc2cc3ncnc(Nc4cc(C(=O)OCC)ccc4O)c3cc21
InChIKey: BPWNTZMCCCSEQN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of 33Pi after 1 hr by ELISA
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 480.48, ALogP 3.51, HBA 11, HBD 2, PSA 145.78, QED 0.27
Compound (SMILES): CCOC(=O)CCCn1c(=O)oc2cc3ncnc(Nc4ccc(C)cc4)c3cc21
InChIKey: SNBIMGHDQPZHDY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of 33Pi after 1 hr by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.44, ALogP 3.93, HBA 8, HBD 1, PSA 99.25, QED 0.46
Compound (SMILES): CCOC(=O)CCCn1c(=O)oc2cc3ncnc(Nc4ccc(OCC)cc4)c3cc21
InChIKey: JLGMMNWMYNHBMO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of 33Pi after 1 hr by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.47, ALogP 4.02, HBA 9, HBD 1, PSA 108.48, QED 0.39
Compound (SMILES): CCOC(=O)CCCn1c(=O)oc2cc3ncnc(Nc4ccc5[nH]ncc5c4)c3cc21
InChIKey: LMNADLXAOQFTMQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of 33Pi after 1 hr by ELISA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 432.44, ALogP 3.5, HBA 9, HBD 2, PSA 127.93, QED 0.37
Compound (SMILES): CCOC(=O)CCCn1c(=O)oc2cc3ncnc(Nc4ccc(OCc5ccccn5)cc4)c3cc21
InChIKey: HPPBJFNZDCQMHH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of 33Pi after 1 hr by ELISA
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 499.53, ALogP 4.6, HBA 10, HBD 1, PSA 121.37, QED 0.27
Compound (SMILES): CCOC(=O)CCCn1c(=O)oc2cc3ncnc(Nc4ccc(F)c(F)c4)c3cc21
InChIKey: RJXNSBYIRVOGJX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of 33Pi after 1 hr by ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 428.4, ALogP 3.9, HBA 8, HBD 1, PSA 99.25, QED 0.45
Compound (SMILES): CCOC(=O)CCCn1c(=O)oc2cc3ncnc(Nc4ccc(OCc5ccc(Cl)cc5)c(Cl)c4)c3cc21
InChIKey: FNNWCJBIPOEPEV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of 33Pi after 1 hr by ELISA
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 567.43, ALogP 6.51, HBA 9, HBD 1, PSA 108.48, QED 0.19
Compound (SMILES): CCOC(=O)CCCn1c(=O)oc2cc3ncnc(Nc4ccc(O)cc4)c3cc21
InChIKey: SBMUEVUTJNFWAJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of 33Pi after 1 hr by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 408.41, ALogP 3.33, HBA 9, HBD 2, PSA 119.48, QED 0.35
Compound (SMILES): CCOC(=O)CCCn1c(=O)oc2cc3ncnc(Nc4cccc(O)c4)c3cc21
InChIKey: MOPYOARXHGMORV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of 33Pi after 1 hr by ELISA
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 408.41, ALogP 3.33, HBA 9, HBD 2, PSA 119.48, QED 0.45
Compound (SMILES): CCOC(=O)CCCn1c(=O)oc2cc3ncnc(Nc4ccc(OC(C)C)cc4)c3cc21
InChIKey: RFSWRECRAQFFST-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of 33Pi after 1 hr by ELISA
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 450.5, ALogP 4.41, HBA 9, HBD 1, PSA 108.48, QED 0.37
Compound (SMILES): CCOC(=O)CCCn1c(=O)oc2cc3ncnc(Nc4ccc(C(C)(C)C)cc4)c3cc21
InChIKey: HNAIFLCWWBHELF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of 33Pi after 1 hr by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.52, ALogP 4.92, HBA 8, HBD 1, PSA 99.25, QED 0.4
Compound (SMILES): CCOC(=O)CCCn1c(=O)oc2cc3ncnc(Nc4ccc(C(=O)OCc5ccc(C#N)cc5)cc4)c3cc21
InChIKey: PXAVTZYYCSDCDD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of 33Pi after 1 hr by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.56, ALogP 4.85, HBA 11, HBD 1, PSA 149.34, QED 0.24
Compound (SMILES): CCOC(=O)CCCn1c(=O)oc2cc3ncnc(Nc4ccc(C(=O)OCc5ccc(Cl)cc5)cc4)c3cc21
InChIKey: MCVBQQGUACGVER-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of 33Pi after 1 hr by ELISA
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 560.99, ALogP 5.64, HBA 10, HBD 1, PSA 125.55, QED 0.22
Compound (SMILES): CCOC(=O)CCCn1c(=O)oc2cc3ncnc(Nc4cc(C)cc(C)c4)c3cc21
InChIKey: ABWOJCSTHNOIOW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) assessed as incorporation of 33Pi after 1 hr by ELISA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 420.47, ALogP 4.24, HBA 8, HBD 1, PSA 99.25, QED 0.45
Compound (SMILES): O=C(NCC1CCc2ccccc2N1Cc1ccccc1)C1CCC1
InChIKey: BUSSQDIMFNHHOV-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-Iodomelatonin from human MT1 receptor transfected in CHO cell membranes after 120 mins
Measurement: Ki = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 334.46, ALogP 3.92, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CCC(=O)NCC1CCc2c(OC)cccc2N1C
InChIKey: ZSELWOXQYWTXNS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-Iodomelatonin from human MT1 receptor transfected in CHO cell membranes after 120 mins
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 262.35, ALogP 1.97, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CCC(=O)NCC1CCc2ccccc2N1C
InChIKey: FPNNRCLRGJNECF-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-Iodomelatonin from human MT1 receptor transfected in CHO cell membranes after 120 mins
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 232.33, ALogP 1.96, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CC(=O)NCC1CCc2ccccc2N1CCc1ccccc1
InChIKey: VDYVTDVPMJKJNY-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-Iodomelatonin from human MT1 receptor transfected in CHO cell membranes after 120 mins
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 308.42, ALogP 3.19, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CCCN1c2ccccc2CCC1CNC(C)=O
InChIKey: NNJCGZMXZHXDFT-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-Iodomelatonin from human MT1 receptor transfected in CHO cell membranes after 120 mins
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 246.35, ALogP 2.35, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CCC(=O)NCC1CCc2ccccc2N1CC(=O)NC
InChIKey: YFPKLXYRFWJQGD-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-Iodomelatonin from human MT1 receptor transfected in CHO cell membranes after 120 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 289.38, ALogP 1.08, HBA 3, HBD 2, PSA 61.44, QED 0.85
Compound (SMILES): CCC(=O)NCC1CCc2ccccc2N1c1ccccc1
InChIKey: DPTQVDASXWJJCU-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-Iodomelatonin from human MT1 receptor transfected in CHO cell membranes after 120 mins
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 294.4, ALogP 3.67, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CCNC(=S)NCC1CCc2ccccc2N1C
InChIKey: XZWXQCVCORKBBZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-Iodomelatonin from human MT1 receptor transfected in CHO cell membranes after 120 mins
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 263.41, ALogP 1.92, HBA 2, HBD 2, PSA 27.3, QED 0.81
Compound (SMILES): CCC(=O)NCCC1CCc2ccccc2N1Cc1ccccc1
InChIKey: NKEWYMMHKCYAOC-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-Iodomelatonin from human MT1 receptor transfected in CHO cell membranes after 120 mins
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 322.45, ALogP 3.92, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CCC(=O)NCc1ccc2c(OC)cccc2n1
InChIKey: AISYFPTXAZAJEG-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]-Iodomelatonin from human MT1 receptor transfected in CHO cell membranes after 120 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 244.29, ALogP 2.27, HBA 3, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): Fc1ccccc1/C=C/CSSC/C=C/c1ccccc1F
InChIKey: IBVVNDLKEJLNTM-NXZHAISVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using DTNB as substrate incubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 48670 nM (pChEMBL 4.309999942779541)
Descriptors: MW 334.46, ALogP 6.07, HBA 2, HBD 0, PSA 0, QED 0.44
Compound (SMILES): Fc1cccc(/C=C/CSSC/C=C/c2cccc(F)c2)c1
InChIKey: QWBZXGDIGJAXRE-FCXRPNKRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using DTNB as substrate incubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 53240 nM (pChEMBL 4.269999980926514)
Descriptors: MW 334.46, ALogP 6.07, HBA 2, HBD 0, PSA 0, QED 0.44
Compound (SMILES): Clc1cccc(/C=C/CSSC/C=C/c2cccc(Cl)c2)c1
InChIKey: UPFOQPRNZUNDLY-FCXRPNKRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using DTNB as substrate incubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 44160 nM (pChEMBL 4.360000133514404)
Descriptors: MW 367.37, ALogP 7.1, HBA 2, HBD 0, PSA 0, QED 0.38
Compound (SMILES): Clc1cc(Cl)cc(/C=C/CSSC/C=C/c2cc(Cl)cc(Cl)c2)c1
InChIKey: QXDMBSZJQDDRQI-ZPUQHVIOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using DTNB as substrate incubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 64620 nM (pChEMBL 4.190000057220459)
Descriptors: MW 436.26, ALogP 8.41, HBA 2, HBD 0, PSA 0, QED 0.32
Compound (SMILES): Fc1cccc(F)c1/C=C/CSSC/C=C/c1c(F)cccc1F
InChIKey: QFHNRBLRQOMHPD-GGWOSOGESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using DTNB as substrate incubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 42330 nM (pChEMBL 4.369999885559082)
Descriptors: MW 370.44, ALogP 6.35, HBA 2, HBD 0, PSA 0, QED 0.32
Compound (SMILES): Clc1ccc(/C=C/CSSC/C=C/c2ccc(Cl)cc2)cc1
InChIKey: PXPPFGJRCRSPLK-ZPUQHVIOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using DTNB as substrate incubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 36960 nM (pChEMBL 4.429999828338623)
Descriptors: MW 367.37, ALogP 7.1, HBA 2, HBD 0, PSA 0, QED 0.38
Compound (SMILES): Brc1cccc(/C=C/CSSC/C=C/c2cccc(Br)c2)c1
InChIKey: DBPTXMOCQITKPQ-FCXRPNKRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using DTNB as substrate incubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 23710 nM (pChEMBL 4.619999885559082)
Descriptors: MW 456.27, ALogP 7.32, HBA 2, HBD 0, PSA 0, QED 0.32
Compound (SMILES): Brc1ccc(/C=C/CSSC/C=C/c2ccc(Br)cc2)cc1
InChIKey: FTEQFNKDVGEQIA-ZPUQHVIOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using DTNB as substrate incubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 20850 nM (pChEMBL 4.679999828338623)
Descriptors: MW 456.27, ALogP 7.32, HBA 2, HBD 0, PSA 0, QED 0.32
Compound (SMILES): Oc1ccc(/C=C/CSSC/C=C/c2ccc(O)cc2)cc1
InChIKey: FYQJNSRJCHCOFE-ZPUQHVIOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using DTNB as substrate incubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 63010 nM (pChEMBL 4.199999809265137)
Descriptors: MW 330.47, ALogP 5.21, HBA 4, HBD 2, PSA 40.46, QED 0.54
Compound (SMILES): COc1ccc(/C=C/CSSC/C=C/c2ccc(OC)c(OC)c2)cc1OC
InChIKey: NJRBLUVIWPHVPT-KQQUZDAGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using DTNB as substrate incubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 55210 nM (pChEMBL 4.260000228881836)
Descriptors: MW 418.58, ALogP 5.83, HBA 6, HBD 0, PSA 36.92, QED 0.34
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)n1ccc(-c2cnn3ccc(Cl)nc23)c1
InChIKey: YIMGMFZUFRVXJG-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/cyclin-T1 using H-YSPTSPSYSPTSPSYSPTSPS-KKKK-OH as substrate after 90 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.83, ALogP 3.3, HBA 8, HBD 0, PSA 112.4, QED 0.29
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cnc23)c1
InChIKey: ONVDHHGLDDAZRU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 304.34, ALogP 1, HBA 6, HBD 3, PSA 112.66, QED 0.66
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2nc(F)nc3[nH]cnc23)c1
InChIKey: JNQPHOOWIVSZPZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 322.33, ALogP 1.14, HBA 6, HBD 3, PSA 112.66, QED 0.62
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3c2ncn3C)c1
InChIKey: OCDMHSPXGPLLAL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 318.36, ALogP 1.01, HBA 7, HBD 2, PSA 101.8, QED 0.74
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2nc(N)nc3[nH]cnc23)c1
InChIKey: RZKDUILNJVWBAX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 319.35, ALogP 0.59, HBA 7, HBD 4, PSA 138.68, QED 0.55
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2nc(Cl)nc3[nH]cnc23)c1
InChIKey: MAVNHSQHQVIPFL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.78, ALogP 1.66, HBA 6, HBD 3, PSA 112.66, QED 0.62
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]ncc23)c1
InChIKey: GJAOZVWHMCFQPF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 304.34, ALogP 1, HBA 6, HBD 3, PSA 112.66, QED 0.66
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]ccc23)c1
InChIKey: OOBRVBGRWPCKGK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 303.35, ALogP 1.61, HBA 5, HBD 3, PSA 99.77, QED 0.68
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3c2ccn3C)c1
InChIKey: VZHFVZWRHHOJAP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 317.37, ALogP 1.62, HBA 6, HBD 2, PSA 88.91, QED 0.76
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ccnc3[nH]ccc23)c1
InChIKey: SGIQSUHQCZPFER-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 302.36, ALogP 2.21, HBA 4, HBD 3, PSA 86.88, QED 0.69
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3c2CC(=O)N3)c1
InChIKey: OXYDWXPXCUXJQZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 319.35, ALogP 0.62, HBA 6, HBD 3, PSA 113.08, QED 0.76
Compound (SMILES): CCNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cnc23)c1
InChIKey: PSAAKTPSUSVJEZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 318.36, ALogP 1.39, HBA 6, HBD 3, PSA 112.66, QED 0.66
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2ncnc3[nH]cnc23)c1
InChIKey: IIQVRIZAPOSSSA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 290.31, ALogP 0.74, HBA 6, HBD 3, PSA 126.65, QED 0.65
Compound (SMILES): O=S(=O)(NO)c1cccc(Nc2ncnc3[nH]cnc23)c1
InChIKey: VBALLRJTCWMKOO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 306.31, ALogP 0.76, HBA 7, HBD 4, PSA 132.89, QED 0.52
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(Nc2ncnc3[nH]cnc23)c1
InChIKey: ZVELNKGWLXACAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 318.36, ALogP 1.35, HBA 6, HBD 2, PSA 103.87, QED 0.75
Compound (SMILES): CCS(=O)(=O)c1cccc(Nc2ncnc3[nH]cnc23)c1
InChIKey: XAXZYVRIZFFTEC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 303.35, ALogP 1.89, HBA 6, HBD 2, PSA 100.63, QED 0.76
Compound (SMILES): CNS(=O)(=O)c1cc(Nc2ncnc3[nH]cnc23)ccc1C
InChIKey: DIGDJQFAZACXAW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 318.36, ALogP 1.31, HBA 6, HBD 3, PSA 112.66, QED 0.67
Compound (SMILES): CNS(=O)(=O)c1ccc(C)c(Nc2ncnc3[nH]cnc23)c1
InChIKey: HAPJCFVQJHLPFJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 318.36, ALogP 1.31, HBA 6, HBD 3, PSA 112.66, QED 0.67
Compound (SMILES): CNS(=O)(=O)c1cccc(N(C)c2ncnc3[nH]ccc23)c1
InChIKey: XMSMWFUSNUFHEB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 317.37, ALogP 1.63, HBA 5, HBD 2, PSA 90.98, QED 0.76
Compound (SMILES): CNS(=O)(=O)c1cccc(Oc2ncnc3[nH]ccc23)c1
InChIKey: ZHOWDSXTJILOTJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.33, ALogP 1.66, HBA 5, HBD 2, PSA 96.97, QED 0.76
Compound (SMILES): CNS(=O)(=O)c1cncc(Nc2ncnc3[nH]ccc23)c1
InChIKey: ISSWIHLIARHDKB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 304.34, ALogP 1, HBA 6, HBD 3, PSA 112.66, QED 0.66
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(C)c23)c1
InChIKey: BLOGYXPMEFIABI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 317.37, ALogP 1.92, HBA 5, HBD 3, PSA 99.77, QED 0.68
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(C(C)C)c23)c1
InChIKey: MGDKKLPMXIEOJN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 345.43, ALogP 2.73, HBA 5, HBD 3, PSA 99.77, QED 0.66
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(CC(C)C)c23)c1
InChIKey: ARMYNGCDLOKDLO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 359.46, ALogP 2.81, HBA 5, HBD 3, PSA 99.77, QED 0.63
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(F)c23)c1
InChIKey: BROIYLJWUMQYQV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 321.34, ALogP 1.75, HBA 5, HBD 3, PSA 99.77, QED 0.68
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(Cl)c23)c1
InChIKey: MCLHLDXITKQYFX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 337.79, ALogP 2.26, HBA 5, HBD 3, PSA 99.77, QED 0.68
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(Br)c23)c1
InChIKey: KVTPQZZMIHGOTJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 382.24, ALogP 2.37, HBA 5, HBD 3, PSA 99.77, QED 0.64
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(-c4ccccc4)c23)c1
InChIKey: UCBHSPGNEZCSHN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from His6-MBP-TEV-full length human TNNI3K expressed in Baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 379.45, ALogP 3.28, HBA 5, HBD 3, PSA 99.77, QED 0.49
Compound (SMILES): Br.CCCCCCc1c(C)c2ccc(N(CC)CCCC(=O)O)cc2oc1=O
InChIKey: WJTDNGYDXFIJFR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of His6-tagged Src kinase domain (unknown origin) using AEEEIYGEFEAKKKK as substrate preincubated for 10 mins followed by substrate/ATP addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 36500 nM (pChEMBL 4.440000057220459)
Descriptors: MW 373.49, ALogP 4.92, HBA 4, HBD 1, PSA 70.75, QED 0.45
Compound (SMILES): Br.CCCCCCCCCCc1c(C)c2ccc(N(CC)CCCC(=O)O)cc2oc1=O
InChIKey: MHLDLFGLMJHFGV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of His6-tagged Src kinase domain (unknown origin) using AEEEIYGEFEAKKKK as substrate preincubated for 10 mins followed by substrate/ATP addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 429.6, ALogP 6.48, HBA 4, HBD 1, PSA 70.75, QED 0.26
Compound (SMILES): CCCCCCCCCCc1c(C)c2ccc(N)cc2oc1=O
InChIKey: NLLULXQTZVADPO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of His6-tagged Src kinase domain (unknown origin) using AEEEIYGEFEAKKKK as substrate preincubated for 10 mins followed by substrate/ATP addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 73500 nM (pChEMBL 4.130000114440918)
Descriptors: MW 315.46, ALogP 5.37, HBA 3, HBD 1, PSA 56.23, QED 0.38
Compound (SMILES): CN(C)CCNC(=O)c1c2c(n3ccccc13)C(=O)c1ncccc1C2=O
InChIKey: SSCOOHUTISQYCI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFN-gamma-stimulated IDO1 in human HeLa cells after 24 hrs by Ehrlich's reagent based assay
Measurement: IC50 = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 362.39, ALogP 1.4, HBA 6, HBD 1, PSA 83.78, QED 0.59
Compound (SMILES): O=C1OCc2cc(CCN3CCN(CCc4ccc([N+](=O)[O-])cc4)CC3)ccc21
InChIKey: LJCOFEDAMMEFHX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 395.46, ALogP 2.67, HBA 6, HBD 0, PSA 75.92, QED 0.41
Compound (SMILES): COc1cc(CCN2CCN(CCc3ccc4c(c3C)COC4=O)CC2)ccc1C#N
InChIKey: DVFVDIAPTAUANY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 419.53, ALogP 2.95, HBA 6, HBD 0, PSA 65.8, QED 0.64
Compound (SMILES): COc1cc(CCN2CCN(CC(C)c3ccc4c(c3C)COC4=O)CC2)ccc1C#N
InChIKey: FPDPXFUWNGLVNF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 433.55, ALogP 3.51, HBA 6, HBD 0, PSA 65.8, QED 0.62
Compound (SMILES): COc1cc(CCN2CCN(CC(F)c3ccc4c(c3C)COC4=O)CC2)ccc1C#N
InChIKey: PCODVLKUAAKPFW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 437.52, ALogP 3.42, HBA 6, HBD 0, PSA 65.8, QED 0.62
Compound (SMILES): COc1cc(CCN2CCN(CC(O)c3ccc4c(c3C)COC4=O)CC2)ccc1C#N
InChIKey: ABQYVJPTPMJTBN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 435.52, ALogP 2.44, HBA 7, HBD 1, PSA 86.03, QED 0.67
Compound (SMILES): COc1cc(CCN2CCN(CC(OC)c3ccc4c(c3C)COC4=O)CC2)ccc1C#N
InChIKey: YKMBLNOHJFYUHE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 449.55, ALogP 3.09, HBA 7, HBD 0, PSA 75.03, QED 0.57
Compound (SMILES): CCOC(CN1CCN(CCc2ccc(C#N)c(OC)c2)CC1)c1ccc2c(c1C)COC2=O
InChIKey: RSBBJPVZLDQMDD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 463.58, ALogP 3.48, HBA 7, HBD 0, PSA 75.03, QED 0.53
Compound (SMILES): COc1cc(CC(C)N2CCN(CCc3ccc4c(c3C)COC4=O)CC2)ccc1C#N
InChIKey: WQPCNHKENDXDBI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 433.55, ALogP 3.34, HBA 6, HBD 0, PSA 65.8, QED 0.62