lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1
InChIKey: NJBOVJBIZRVSGX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length Hsp90-ATPase activity (unknown origin) assessed as inhibition of ATP hydrolysis by spectrophotometry
Measurement: IC50 = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 478.43, ALogP 3.09, HBA 6, HBD 1, PSA 48.41, QED 0.53
Compound (SMILES): CN(C(=O)C(C)(C)C)c1ccccc1N1CCN(CC(O)COCCOc2ccc(Br)cc2)CC1
InChIKey: VHOVHIVTOIWKOZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length Hsp90-ATPase activity (unknown origin) assessed as inhibition of ATP hydrolysis by spectrophotometry
Measurement: IC50 = 15290 nM (pChEMBL 4.820000171661377)
Descriptors: MW 548.52, ALogP 4.04, HBA 6, HBD 1, PSA 65.48, QED 0.45
Compound (SMILES): COC(COCCOc1ccc(Br)cc1)CN1CCN(c2ccccc2C(C)(C)C)CC1
InChIKey: DFRRYBNWYPKQOF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length Hsp90-ATPase activity (unknown origin) assessed as inhibition of ATP hydrolysis by spectrophotometry
Measurement: IC50 = 70430 nM (pChEMBL 4.150000095367432)
Descriptors: MW 505.5, ALogP 4.98, HBA 5, HBD 0, PSA 34.17, QED 0.43
Compound (SMILES): CC(C)(C)c1ccccc1N1CCN(CCCOCCOc2ccc(Br)cc2)CC1
InChIKey: MHFGTRAOKATLLR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length Hsp90-ATPase activity (unknown origin) assessed as inhibition of ATP hydrolysis by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.47, ALogP 5.35, HBA 4, HBD 0, PSA 24.94, QED 0.46
Compound (SMILES): CC(C)(C)c1ccccc1N1CCN(CC(O)COCCOc2ccc(Cl)cc2)CC1
InChIKey: XYQHFUZCQZJYAM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length Hsp90-ATPase activity (unknown origin) assessed as inhibition of ATP hydrolysis by spectrophotometry
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 447.02, ALogP 4.22, HBA 5, HBD 1, PSA 45.17, QED 0.58
Compound (SMILES): CC(C)(C)c1ccccc1N1CCN(CC(O)COCCOc2cccc(Cl)c2)CC1
InChIKey: GDJLCZUDCAAUAE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length Hsp90-ATPase activity (unknown origin) assessed as inhibition of ATP hydrolysis by spectrophotometry
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 447.02, ALogP 4.22, HBA 5, HBD 1, PSA 45.17, QED 0.58
Compound (SMILES): CC(C)(C)c1ccccc1N1CCN(CC(O)COCCOc2ccccc2Br)CC1
InChIKey: XNCCODWIXGZEHB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length Hsp90-ATPase activity (unknown origin) assessed as inhibition of ATP hydrolysis by spectrophotometry
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 491.47, ALogP 4.33, HBA 5, HBD 1, PSA 45.17, QED 0.53
Compound (SMILES): Cc1ccc(OCCOCC(O)CN2CCN(c3ccccc3C(C)(C)C)CC2)cc1
InChIKey: QVPVBEMEPZPYHR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length Hsp90-ATPase activity (unknown origin) assessed as inhibition of ATP hydrolysis by spectrophotometry
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 426.6, ALogP 3.87, HBA 5, HBD 1, PSA 45.17, QED 0.62
Compound (SMILES): COc1cccc(OCCOCC(O)CN2CCN(c3ccccc3C(C)(C)C)CC2)c1
InChIKey: QCYNWQMGNAOLAL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length Hsp90-ATPase activity (unknown origin) assessed as inhibition of ATP hydrolysis by spectrophotometry
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 442.6, ALogP 3.57, HBA 6, HBD 1, PSA 54.4, QED 0.57
Compound (SMILES): COc1ccc(OCCOCC(O)CN2CCN(c3ccccc3C(C)(C)C)CC2)cc1
InChIKey: IGTRQSQBLHIPCZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length Hsp90-ATPase activity (unknown origin) assessed as inhibition of ATP hydrolysis by spectrophotometry
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 442.6, ALogP 3.57, HBA 6, HBD 1, PSA 54.4, QED 0.57
Compound (SMILES): CCCc1ccc(OCCOCC(O)CN2CCN(c3ccccc3C(C)(C)C)CC2)cc1
InChIKey: QTYXOGXVXMHKDP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length Hsp90-ATPase activity (unknown origin) assessed as inhibition of ATP hydrolysis by spectrophotometry
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 454.66, ALogP 4.52, HBA 5, HBD 1, PSA 45.17, QED 0.51
Compound (SMILES): CC(C)(C)c1ccccc1N1CCN(CC(O)COCCOc2ccc(F)cc2)CC1
InChIKey: RQNLXXKOHOBYOE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length Hsp90-ATPase activity (unknown origin) assessed as inhibition of ATP hydrolysis by spectrophotometry
Measurement: IC50 = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 430.56, ALogP 3.7, HBA 5, HBD 1, PSA 45.17, QED 0.61
Compound (SMILES): CC(C)(C)c1ccccc1N1CCN(CC(O)COCCOc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: YCFZSDBRCFAZOV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length Hsp90-ATPase activity (unknown origin) assessed as inhibition of ATP hydrolysis by spectrophotometry
Measurement: IC50 = 8690 nM (pChEMBL 5.059999942779541)
Descriptors: MW 496.57, ALogP 4.46, HBA 6, HBD 1, PSA 54.4, QED 0.49
Compound (SMILES): CC(C)(C)c1ccccc1N1CCN(CC(O)COCCOc2cccc([N+](=O)[O-])c2)CC1
InChIKey: NWMJVDXRGJRXTA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of full-length Hsp90-ATPase activity (unknown origin) assessed as inhibition of ATP hydrolysis by spectrophotometry
Measurement: IC50 = 11790 nM (pChEMBL 4.929999828338623)
Descriptors: MW 457.57, ALogP 3.47, HBA 7, HBD 1, PSA 88.31, QED 0.33
Compound (SMILES): Nc1c(Cl)cc(C(=O)OCC2CCN(CCCF)CC2)c2c1OCCO2
InChIKey: AITVFSBTANYJCU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Displacement of [3H]GR113808 from 5HT4 receptor in Sprague-Dawley rat striatal membranes after 1 hr by gamma counting
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 386.85, ALogP 2.92, HBA 6, HBD 1, PSA 74.02, QED 0.6
Compound (SMILES): Nc1c(Cl)cc(C(=O)OCC2CCN(CCF)CC2)c2c1OCCO2
InChIKey: PLPFOLRFOQREOM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Displacement of [3H]GR113808 from 5HT4 receptor in Sprague-Dawley rat striatal membranes after 1 hr by gamma counting
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 372.82, ALogP 2.53, HBA 6, HBD 1, PSA 74.02, QED 0.63
Compound (SMILES): CN1CCC(COC(=O)c2cc(Cl)c(N)c3c2OCCO3)CC1
InChIKey: FWDOTRBSNDBFMN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity to 5HT4 receptor in rat striatal membranes
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 340.81, ALogP 2.19, HBA 6, HBD 1, PSA 74.02, QED 0.67
Compound (SMILES): O=C(O)c1ccc(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)nn23)cc1
InChIKey: ONFKCHIVKBXORY-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-Bid from GST-tagged human Bcl-xL expressed in Escherichia coli after 2 hrs by TR-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.49, ALogP 5.56, HBA 5, HBD 2, PSA 101.13, QED 0.29
Compound (SMILES): CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)O)cc3)CC2)C1
InChIKey: JBZBOOYFIKNESP-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-Bid from GST-tagged human Bcl-xL expressed in Escherichia coli after 2 hrs by TR-FRET assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 439, ALogP 5.82, HBA 3, HBD 1, PSA 43.78, QED 0.64
Compound (SMILES): CC(C)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCC(C)(C)C4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F
InChIKey: ZYGVPVPZEFXKCB-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-Bid from GST-tagged human Bcl-xL expressed in Escherichia coli after 2 hrs by TR-FRET assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 767.34, ALogP 7.36, HBA 8, HBD 2, PSA 115.89, QED 0.22
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccccc1
InChIKey: CYFSJAFYQGQFBA-JOCHJYFZSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-Bid from GST-tagged human Bcl-xL expressed in Escherichia coli after 2 hrs by TR-FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 657.76, ALogP 4.39, HBA 9, HBD 2, PSA 121.88, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1
InChIKey: WDHCLDUKGHLEOU-MRXNPFEDSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-Bid from GST-tagged human Bcl-xL expressed in Escherichia coli after 2 hrs by TR-FRET assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 553.65, ALogP 2.92, HBA 8, HBD 2, PSA 118.8, QED 0.43
Compound (SMILES): Cc1cc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(S(=O)(=O)C(F)(F)F)c2)ccc1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)nn12
InChIKey: CRNNCRCMTDTZNI-PSXMRANNSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-Bid from GST-tagged human Bcl-xL expressed in Escherichia coli after 2 hrs by TR-FRET assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 1016.15
Compound (SMILES): Cc1cc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c([N+](=O)[O-])c2)ccc1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)nn12
InChIKey: BNBDPYUSBJEPGX-UUWRZZSWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-Bid from GST-tagged human Bcl-xL expressed in Escherichia coli after 2 hrs by TR-FRET assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 887.05, ALogP 8.72, HBA 12, HBD 3, PSA 185.48, QED 0.03
Compound (SMILES): Cc1cc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c([N+](=O)[O-])c2)cc(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)nn12
InChIKey: NMAGOTOFXZWHKE-PGUFJCEWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-Bid from GST-tagged human Bcl-xL expressed in Escherichia coli after 2 hrs by TR-FRET assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 901.08, ALogP 9.03, HBA 12, HBD 3, PSA 185.48, QED 0.03
Compound (SMILES): CCCCC(O)(c1ccccc1)C1CCN(CCCOc2ccc(C#N)cc2)CC1
InChIKey: JJAPANZDGHTBJO-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of human His-tagged menin-biotinylated MLL (4 to 15) interaction after 1 hr by HTRF assay
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 406.57, ALogP 5.12, HBA 4, HBD 1, PSA 56.49, QED 0.56
Compound (SMILES): N#Cc1ccc(OCCCN2CCC(C(O)(c3ccccc3)C3CC3)CC2)cc1
InChIKey: SZRJACHFBPNVHW-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of human His-tagged menin-biotinylated MLL (4 to 15) interaction after 1 hr by HTRF assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 390.53, ALogP 4.34, HBA 4, HBD 1, PSA 56.49, QED 0.68
Compound (SMILES): CC(C)C(O)(c1ccccc1)C1CCN(CCCOc2ccc(C#N)cc2)CC1
InChIKey: GYIRGZHIMDCFEY-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of human His-tagged menin-biotinylated MLL (4 to 15) interaction after 1 hr by HTRF assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 392.54, ALogP 4.58, HBA 4, HBD 1, PSA 56.49, QED 0.67
Compound (SMILES): N#Cc1ccc(OCCCN2CCC(C(O)(c3ccccc3)C3CCC3)CC2)cc1
InChIKey: WNMLKDFEBXLYRH-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of human His-tagged menin-biotinylated MLL (4 to 15) interaction after 1 hr by HTRF assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 404.55, ALogP 4.73, HBA 4, HBD 1, PSA 56.49, QED 0.65
Compound (SMILES): N#Cc1ccc(OCCCN2CCC(C(O)(c3ccccc3)C3CCCC3)CC2)cc1
InChIKey: QBITUTDDFZQXDO-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of human His-tagged menin-biotinylated MLL (4 to 15) interaction after 1 hr by HTRF assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 418.58, ALogP 5.12, HBA 4, HBD 1, PSA 56.49, QED 0.6
Compound (SMILES): N#Cc1ccc(OCCCN2CCC(C(O)(c3ccccc3)C3CCCCC3)CC2)cc1
InChIKey: LBGOREZSMURYIQ-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of human His-tagged menin-biotinylated MLL (4 to 15) interaction after 1 hr by HTRF assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 432.61, ALogP 5.51, HBA 4, HBD 1, PSA 56.49, QED 0.56
Compound (SMILES): N#Cc1ccc(OCCCN2CCC([C@@](O)(c3ccccc3)C3CCCC3)CC2)cc1
InChIKey: QBITUTDDFZQXDO-HHHXNRCGSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to human menin by isothermal titration calorimetric analysis
Measurement: Kd = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 418.58, ALogP 5.12, HBA 4, HBD 1, PSA 56.49, QED 0.6
Compound (SMILES): N#Cc1ccc(OCCCN2CCC([C@](O)(c3ccccc3)C3CCCC3)CC2)cc1
InChIKey: QBITUTDDFZQXDO-MHZLTWQESA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to human menin by isothermal titration calorimetric analysis
Measurement: Kd = 952 nM (pChEMBL 6.019999980926514)
Descriptors: MW 418.58, ALogP 5.12, HBA 4, HBD 1, PSA 56.49, QED 0.6
Compound (SMILES): N#Cc1ccc(OCCCN2CCC(C(O)(c3cccc(F)c3)C3CCCC3)CC2)cc1
InChIKey: FTSMDZBUBLYVKI-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of human His-tagged menin-biotinylated MLL (4 to 15) interaction after 1 hr by HTRF assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 436.57, ALogP 5.26, HBA 4, HBD 1, PSA 56.49, QED 0.57
Compound (SMILES): N#Cc1ccc(OCCCN2CCC(C(O)(c3cc(F)cc(F)c3)C3CCCC3)CC2)cc1
InChIKey: OAOHJPWUVQFOCX-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of human His-tagged menin-biotinylated MLL (4 to 15) interaction after 1 hr by HTRF assay
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 454.56, ALogP 5.4, HBA 4, HBD 1, PSA 56.49, QED 0.54
Compound (SMILES): N#Cc1ccc(OCCCN2CCC(C(O)(c3cccc(Cl)c3)C3CCCC3)CC2)cc1
InChIKey: DRGVYVUPPVUATJ-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of human His-tagged menin-biotinylated MLL (4 to 15) interaction after 1 hr by HTRF assay
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 453.03, ALogP 5.77, HBA 4, HBD 1, PSA 56.49, QED 0.52
Compound (SMILES): N#Cc1ccc(OCCCN2CCC(C(O)(c3ccccn3)C3CCCC3)CC2)cc1
InChIKey: CXFJNJZPBYIKCK-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of human His-tagged menin-biotinylated MLL (4 to 15) interaction after 1 hr by HTRF assay
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 419.57, ALogP 4.51, HBA 5, HBD 1, PSA 69.38, QED 0.64
Compound (SMILES): N#Cc1ccc(OCCCN2CCC(C(O)(c3nccs3)C3CCCC3)CC2)cc1
InChIKey: INLKZOGWBUSMOY-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of human His-tagged menin-biotinylated MLL (4 to 15) interaction after 1 hr by HTRF assay
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 425.6, ALogP 4.57, HBA 6, HBD 1, PSA 69.38, QED 0.63
Compound (SMILES): N#Cc1ccc(OCCCN2CCC(C(O)(c3cccc(F)c3)c3ccccn3)CC2)cc1
InChIKey: YLADDJNCJBCBJE-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of human His-tagged menin-biotinylated MLL (4 to 15) interaction after 1 hr by HTRF assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 445.54, ALogP 4.51, HBA 5, HBD 1, PSA 69.38, QED 0.52
Compound (SMILES): N#Cc1ccc(OCCCN2CCC([C@@](O)(c3cccc(F)c3)c3ccccn3)CC2)cc1
InChIKey: YLADDJNCJBCBJE-HHHXNRCGSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of human His-tagged menin-biotinylated MLL (4 to 15) interaction after 1 hr by HTRF assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 445.54, ALogP 4.51, HBA 5, HBD 1, PSA 69.38, QED 0.52
Compound (SMILES): N#Cc1ccc(OCCCN2CCC([C@](O)(c3cccc(F)c3)c3ccccn3)CC2)cc1
InChIKey: YLADDJNCJBCBJE-MHZLTWQESA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of human His-tagged menin-biotinylated MLL (4 to 15) interaction after 1 hr by HTRF assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 445.54, ALogP 4.51, HBA 5, HBD 1, PSA 69.38, QED 0.52
Compound (SMILES): N#Cc1ccc(OCCCN2CCC(C(N)(c3ccccc3)C3CCCC3)CC2)cc1
InChIKey: AUWUGRCKTQSGJY-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of human His-tagged menin-biotinylated MLL (4 to 15) interaction after 1 hr by HTRF assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 417.6, ALogP 5.08, HBA 4, HBD 1, PSA 62.28, QED 0.61
Compound (SMILES): N#Cc1ccc(OCCCN2CCC([C@](N)(c3ccccc3)C3CCCC3)CC2)cc1
InChIKey: AUWUGRCKTQSGJY-MHZLTWQESA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of human His-tagged menin-biotinylated MLL (4 to 15) interaction after 1 hr by HTRF assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 417.6, ALogP 5.08, HBA 4, HBD 1, PSA 62.28, QED 0.61
Compound (SMILES): N#Cc1ccc(OCCCN2CCC([C@@](N)(c3ccccc3)C3CCCC3)CC2)cc1
InChIKey: AUWUGRCKTQSGJY-HHHXNRCGSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to human menin by isothermal titration calorimetric analysis
Measurement: Kd = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 417.6, ALogP 5.08, HBA 4, HBD 1, PSA 62.28, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(OCCCN2CCC(C(O)(c3ccccn3)C3CCCC3)CC2)cc1
InChIKey: NQXVDDGKDJESCO-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of human His-tagged menin-biotinylated MLL (4 to 15) interaction after 1 hr by HTRF assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 473.64, ALogP 3.29, HBA 6, HBD 2, PSA 105.75, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(OCCCN2CCC(C(O)(c3cccc(F)c3)c3ccccn3)CC2)cc1
InChIKey: INGQKBOOCCZMBG-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of human His-tagged menin-biotinylated MLL (4 to 15) interaction after 1 hr by HTRF assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 499.61, ALogP 3.29, HBA 6, HBD 2, PSA 105.75, QED 0.44
Compound (SMILES): N#Cc1ccc(OCCCN2CCC([C@](O)(c3ccccn3)C3CCCC3)CC2)cc1
InChIKey: CXFJNJZPBYIKCK-SANMLTNESA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of human His-tagged menin-biotinylated MLL (4 to 15) interaction after 1 hr by HTRF assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 419.57, ALogP 4.51, HBA 5, HBD 1, PSA 69.38, QED 0.64
Compound (SMILES): N#Cc1ccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: PFDYBDSSCPZQSF-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of human His-tagged menin-biotinylated MLL (4 to 15) interaction after 1 hr by HTRF assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 426.56, ALogP 4.98, HBA 4, HBD 1, PSA 56.49, QED 0.52
Compound (SMILES): O=c1cc(COc2ccccc2)oc2cccc(O)c12
InChIKey: OPVBDJVHHCLNCN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5HT2B receptor expressed in stable HEK cells membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 268.27, ALogP 3.08, HBA 4, HBD 1, PSA 59.67, QED 0.79
Compound (SMILES): O=c1cc(CCCc2ccccc2)oc2cccc(O)c12
InChIKey: GELUXQRHKDEPJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5HT2B receptor expressed in stable HEK cells membranes
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 280.32, ALogP 3.67, HBA 3, HBD 1, PSA 50.44, QED 0.79
Compound (SMILES): O=c1cc(CCc2cccs2)oc2cccc(O)c12
InChIKey: YKCKQHDHVKOVHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5HT2B receptor expressed in stable HEK cells membranes
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 272.32, ALogP 3.35, HBA 4, HBD 1, PSA 50.44, QED 0.8
Compound (SMILES): C=Cc1ccc(C(=O)OCC)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: JAEDWHSEHMTCCM-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human recombinant MCL-1 (174 to 236) expressed in Escherichia coli BL21(DE3) using 6FAM-GELEVEFATQLRRFGDKLN as substrate after 15 mins by fluorescence polarization Assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 331.39, ALogP 3.31, HBA 4, HBD 1, PSA 72.47, QED 0.82
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)O)c(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)c2)c2ccccc12
InChIKey: DEQMGQKUTHTLOR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human recombinant MCL-1 (174 to 236) expressed in Escherichia coli BL21(DE3) using 6FAM-GELEVEFATQLRRFGDKLN as substrate after 15 mins by fluorescence polarization Assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 509.58, ALogP 7.11, HBA 4, HBD 2, PSA 92.7, QED 0.24
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)Nc2cc(-c3ccc(C)c4ccccc34)ccc2C(=O)O)cc1
InChIKey: FHVFMHUCZLNLAQ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human recombinant MCL-1 (174 to 236) expressed in Escherichia coli BL21(DE3) using 6FAM-GELEVEFATQLRRFGDKLN as substrate after 15 mins by fluorescence polarization Assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 487.62, ALogP 7.05, HBA 3, HBD 2, PSA 83.47, QED 0.25
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)O)c(NS(=O)(=O)c3cccc(N4CCOCC4)c3)c2)c2ccccc12
InChIKey: QFWAEPBEJCIANQ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human recombinant MCL-1 (174 to 236) expressed in Escherichia coli BL21(DE3) using 6FAM-GELEVEFATQLRRFGDKLN as substrate after 15 mins by fluorescence polarization Assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 502.59, ALogP 5.15, HBA 5, HBD 2, PSA 95.94, QED 0.38
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)O)c(NS(=O)(=O)c3ccc(NC(=O)NCC(C)C)cc3)c2)c2ccccc12
InChIKey: ZMFHENUBGIGFHZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human recombinant MCL-1 (174 to 236) expressed in Escherichia coli BL21(DE3) using 6FAM-GELEVEFATQLRRFGDKLN as substrate after 15 mins by fluorescence polarization Assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 531.63, ALogP 6.09, HBA 4, HBD 4, PSA 124.6, QED 0.22
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)O)c(NS(=O)(=O)c3ccc(N4CCOCC4)cc3)c2)c2ccccc12
InChIKey: BXLDIMLVFHDOBN-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human recombinant MCL-1 (174 to 236) expressed in Escherichia coli BL21(DE3) using 6FAM-GELEVEFATQLRRFGDKLN as substrate after 15 mins by fluorescence polarization Assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 502.59, ALogP 5.15, HBA 5, HBD 2, PSA 95.94, QED 0.38
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)O)c(NS(=O)(=O)c3ccc(C(=O)N(C)C)cc3)c2)c2ccccc12
InChIKey: URWACMCLIYMEMQ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human recombinant MCL-1 (174 to 236) expressed in Escherichia coli BL21(DE3) using 6FAM-GELEVEFATQLRRFGDKLN as substrate after 15 mins by fluorescence polarization Assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 488.57, ALogP 5.02, HBA 4, HBD 2, PSA 103.78, QED 0.4
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)O)c(NS(=O)(=O)c3ccc(OCCCN4CCOCC4)cc3)c2)c2ccccc12
InChIKey: DMAMRXTYIWXNNC-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human recombinant MCL-1 (174 to 236) expressed in Escherichia coli BL21(DE3) using 6FAM-GELEVEFATQLRRFGDKLN as substrate after 15 mins by fluorescence polarization Assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 560.67, ALogP 5.42, HBA 6, HBD 2, PSA 105.17, QED 0.25
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)O)c(NS(=O)(=O)c3ccc(OCCn4cccn4)cc3)c2)c2ccccc12
InChIKey: JFXYLOMYYJKQID-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human recombinant MCL-1 (174 to 236) expressed in Escherichia coli BL21(DE3) using 6FAM-GELEVEFATQLRRFGDKLN as substrate after 15 mins by fluorescence polarization Assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 527.6, ALogP 5.59, HBA 6, HBD 2, PSA 110.52, QED 0.26
Compound (SMILES): Cc1ccc(-c2ccc(O)c(C(=O)O)c2)cc1
InChIKey: JLOYUQAJKMNTAU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human recombinant MCL-1 (174 to 236) expressed in Escherichia coli BL21(DE3) using 6FAM-GELEVEFATQLRRFGDKLN as substrate after 15 mins by fluorescence polarization Assay
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 228.25, ALogP 3.07, HBA 2, HBD 2, PSA 57.53, QED 0.83
Compound (SMILES): CS(=O)(=O)Nc1ccccc1-c1ccc(O)c(C(=O)O)c1
InChIKey: QSCIPICGGRQXQA-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human recombinant MCL-1 (174 to 236) expressed in Escherichia coli BL21(DE3) using 6FAM-GELEVEFATQLRRFGDKLN as substrate after 15 mins by fluorescence polarization Assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 307.33, ALogP 2.13, HBA 4, HBD 3, PSA 103.7, QED 0.8
Compound (SMILES): O=C(O)c1cc(-c2cccc3ccccc23)ccc1O
InChIKey: REHHUONKBGIXRC-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human recombinant MCL-1 (174 to 236) expressed in Escherichia coli BL21(DE3) using 6FAM-GELEVEFATQLRRFGDKLN as substrate after 15 mins by fluorescence polarization Assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 264.28, ALogP 3.91, HBA 2, HBD 2, PSA 57.53, QED 0.74
Compound (SMILES): O=C(O)c1cc(-c2ccc3ncccc3c2)ccc1O
InChIKey: NYAUMDCLGWRFOX-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human recombinant MCL-1 (174 to 236) expressed in Escherichia coli BL21(DE3) using 6FAM-GELEVEFATQLRRFGDKLN as substrate after 15 mins by fluorescence polarization Assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 265.27, ALogP 3.31, HBA 3, HBD 2, PSA 70.42, QED 0.75
Compound (SMILES): Cc1ccccc1-c1ccc(O)c(C(=O)O)c1
InChIKey: ZPLNINPIPFLDLK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human recombinant MCL-1 (174 to 236) expressed in Escherichia coli BL21(DE3) using 6FAM-GELEVEFATQLRRFGDKLN as substrate after 15 mins by fluorescence polarization Assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 228.25, ALogP 3.07, HBA 2, HBD 2, PSA 57.53, QED 0.83
Compound (SMILES): Cc1ccc(-c2ccc(O)c(C(=O)O)c2)cc1C
InChIKey: IIYUVAOPMDMXIM-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human recombinant MCL-1 (174 to 236) expressed in Escherichia coli BL21(DE3) using 6FAM-GELEVEFATQLRRFGDKLN as substrate after 15 mins by fluorescence polarization Assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 242.27, ALogP 3.37, HBA 2, HBD 2, PSA 57.53, QED 0.85
Compound (SMILES): CCCc1ccc(-c2ccc(O)c(C(=O)O)c2)cc1
InChIKey: UJKHDAKYKWKQAC-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human recombinant MCL-1 (174 to 236) expressed in Escherichia coli BL21(DE3) using 6FAM-GELEVEFATQLRRFGDKLN as substrate after 15 mins by fluorescence polarization Assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 256.3, ALogP 3.71, HBA 2, HBD 2, PSA 57.53, QED 0.88
Compound (SMILES): O=C(O)c1cc(-c2ccc(OCc3ccccc3)cc2)ccc1O
InChIKey: NMQDHXHZIIBLOZ-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WU19
Assay: Inhibition of mouse recombinant glycolate oxidase expressed in Escherichia coli using glycolate as substrate by sulfonated DCIP dye-based assay
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 320.34, ALogP 4.34, HBA 3, HBD 2, PSA 66.76, QED 0.73
Compound (SMILES): CCCCOc1ccc(F)c(-c2ccc(O)c(C(=O)O)c2)c1
InChIKey: QWAQBDWMUPBWCL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human recombinant MCL-1 (174 to 236) expressed in Escherichia coli BL21(DE3) using 6FAM-GELEVEFATQLRRFGDKLN as substrate after 15 mins by fluorescence polarization Assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 304.32, ALogP 4.08, HBA 3, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2-c2ccc(O)c(C(=O)O)c2)cc1
InChIKey: RTVOKEQFNAPKMY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human recombinant MCL-1 (174 to 236) expressed in Escherichia coli BL21(DE3) using 6FAM-GELEVEFATQLRRFGDKLN as substrate after 15 mins by fluorescence polarization Assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 383.43, ALogP 3.87, HBA 4, HBD 3, PSA 103.7, QED 0.62
Compound (SMILES): CC(C)(C)OCc1ccccc1-c1ccc(O)c(C(=O)O)c1
InChIKey: ZXHKOOCGLYJZBK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human recombinant MCL-1 (174 to 236) expressed in Escherichia coli BL21(DE3) using 6FAM-GELEVEFATQLRRFGDKLN as substrate after 15 mins by fluorescence polarization Assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 300.35, ALogP 4.07, HBA 3, HBD 2, PSA 66.76, QED 0.89
Compound (SMILES): O=C(O)c1cc(-c2ccccc2OCc2ccccc2)ccc1O
InChIKey: GOKGJKVRIQHECI-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human recombinant MCL-1 (174 to 236) expressed in Escherichia coli BL21(DE3) using 6FAM-GELEVEFATQLRRFGDKLN as substrate after 15 mins by fluorescence polarization Assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 320.34, ALogP 4.34, HBA 3, HBD 2, PSA 66.76, QED 0.73
Compound (SMILES): O=C(O)c1cc(-c2ccccc2OCc2ccccc2Cl)ccc1O
InChIKey: VYEAPYGLQMCGKZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human recombinant MCL-1 (174 to 236) expressed in Escherichia coli BL21(DE3) using 6FAM-GELEVEFATQLRRFGDKLN as substrate after 15 mins by fluorescence polarization Assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 354.79, ALogP 4.99, HBA 3, HBD 2, PSA 66.76, QED 0.68
Compound (SMILES): O=C(O)c1cc(-c2ccccc2COc2cccc(C(F)(F)F)c2)ccc1O
InChIKey: GBUJCCFRKREBDP-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human recombinant MCL-1 (174 to 236) expressed in Escherichia coli BL21(DE3) using 6FAM-GELEVEFATQLRRFGDKLN as substrate after 15 mins by fluorescence polarization Assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 388.34, ALogP 5.36, HBA 3, HBD 2, PSA 66.76, QED 0.62
Compound (SMILES): O=C(O)c1cc(-c2ccccc2COc2cccc3ccccc23)ccc1O
InChIKey: ZWAOIWQNUZPWCR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human recombinant MCL-1 (174 to 236) expressed in Escherichia coli BL21(DE3) using 6FAM-GELEVEFATQLRRFGDKLN as substrate after 15 mins by fluorescence polarization Assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 370.4, ALogP 5.49, HBA 3, HBD 2, PSA 66.76, QED 0.49
Compound (SMILES): O=C(O)c1ccc(-c2cccc3ncccc23)cc1NS(=O)(=O)c1ccccc1
InChIKey: HTDYGQFCPGZYTB-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human recombinant MCL-1 (174 to 236) expressed in Escherichia coli BL21(DE3) using 6FAM-GELEVEFATQLRRFGDKLN as substrate after 15 mins by fluorescence polarization Assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 404.45, ALogP 4.4, HBA 4, HBD 2, PSA 96.36, QED 0.51
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)O)c(NS(=O)(=O)c3ccccc3)c2)cc1
InChIKey: FXCWCBFISGEJMK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human recombinant MCL-1 (174 to 236) expressed in Escherichia coli BL21(DE3) using 6FAM-GELEVEFATQLRRFGDKLN as substrate after 15 mins by fluorescence polarization Assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 367.43, ALogP 4.16, HBA 3, HBD 2, PSA 83.47, QED 0.71
Compound (SMILES): Cc1cccc(-c2ccc(C(=O)O)c(NS(=O)(=O)c3ccccc3)c2)c1
InChIKey: XALULCUGGPZGDV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human recombinant MCL-1 (174 to 236) expressed in Escherichia coli BL21(DE3) using 6FAM-GELEVEFATQLRRFGDKLN as substrate after 15 mins by fluorescence polarization Assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 367.43, ALogP 4.16, HBA 3, HBD 2, PSA 83.47, QED 0.71
Compound (SMILES): O=C(O)c1ccc(-c2cccc3ccccc23)cc1NS(=O)(=O)c1ccccc1
InChIKey: QUPKRIWWSCOEJJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human recombinant MCL-1 (174 to 236) expressed in Escherichia coli BL21(DE3) using 6FAM-GELEVEFATQLRRFGDKLN as substrate after 15 mins by fluorescence polarization Assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 403.46, ALogP 5.01, HBA 3, HBD 2, PSA 83.47, QED 0.49
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)O)c(NS(=O)(=O)c3ccccc3)c2)c2ccccc12
InChIKey: SXIBWFYNKCLBAD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human recombinant MCL-1 (174 to 236) expressed in Escherichia coli BL21(DE3) using 6FAM-GELEVEFATQLRRFGDKLN as substrate after 15 mins by fluorescence polarization Assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 417.49, ALogP 5.31, HBA 3, HBD 2, PSA 83.47, QED 0.46
Compound (SMILES): CCC(C)c1ccc(S(=O)(=O)Nc2cc(-c3ccc(C)c4ccccc34)ccc2C(=O)O)cc1
InChIKey: SGZLVJKYTLBPFF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human recombinant MCL-1 (174 to 236) expressed in Escherichia coli BL21(DE3) using 6FAM-GELEVEFATQLRRFGDKLN as substrate after 15 mins by fluorescence polarization Assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 473.59, ALogP 6.83, HBA 3, HBD 2, PSA 83.47, QED 0.31
Compound (SMILES): C=Cc1ccc(C(=O)O)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: SWCRJSPSKPQDKL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human recombinant MCL-1 (174 to 236) expressed in Escherichia coli BL21(DE3) using 6FAM-GELEVEFATQLRRFGDKLN as substrate after 15 mins by fluorescence polarization Assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 303.34, ALogP 2.83, HBA 3, HBD 2, PSA 83.47, QED 0.89
Compound (SMILES): CSc1ccc(O)c(C(=O)O)c1
InChIKey: DATDARDTUZHWMK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human recombinant MCL-1 (174 to 236) expressed in Escherichia coli BL21(DE3) using 6FAM-GELEVEFATQLRRFGDKLN as substrate after 15 mins by fluorescence polarization Assay
Measurement: IC50 = 160000 nM (pChEMBL 3.799999952316284)
Descriptors: MW 184.22, ALogP 1.81, HBA 3, HBD 2, PSA 57.53, QED 0.69
Compound (SMILES): O=C1CC(c2cccc(C(F)(F)F)c2)=NN1
InChIKey: BIEUPKUOYFPZBB-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human recombinant MCL-1 (174 to 236) expressed in Escherichia coli BL21(DE3) using 6FAM-GELEVEFATQLRRFGDKLN as substrate after 15 mins by fluorescence polarization Assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 228.17, ALogP 1.93, HBA 2, HBD 1, PSA 41.46, QED 0.78
Compound (SMILES): Oc1nc2c(ccc3ccccc32)o1
InChIKey: PEZXNUGATBHQLO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human recombinant MCL-1 (174 to 236) expressed in Escherichia coli BL21(DE3) using 6FAM-GELEVEFATQLRRFGDKLN as substrate after 15 mins by fluorescence polarization Assay
Measurement: IC50 = 130000 nM (pChEMBL 3.890000104904175)
Descriptors: MW 185.18, ALogP 2.69, HBA 3, HBD 1, PSA 46.26, QED 0.59
Compound (SMILES): CN(C)c1cccc2ccc(O)cc12
InChIKey: FVIRBOBSIYMISE-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human recombinant MCL-1 (174 to 236) expressed in Escherichia coli BL21(DE3) using 6FAM-GELEVEFATQLRRFGDKLN as substrate after 15 mins by fluorescence polarization Assay
Measurement: IC50 = 280000 nM (pChEMBL 3.549999952316284)
Descriptors: MW 187.24, ALogP 2.61, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): O=c1[nH]ccc2c(NC3CC3)nc3ccc(F)cc3c12
InChIKey: JVUPCNIPPMTQKN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant Jak2 (unknown origin) using biotinylated synthetic peptide substrate by homogeneous time resolved fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 269.28, ALogP 2.79, HBA 3, HBD 2, PSA 57.78, QED 0.7
Compound (SMILES): O=c1[nH]ccc2nc(NC3CC3)c3ccc(F)cc3c12
InChIKey: XJOIAIYXLBIIDL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant Jak2 (unknown origin) using biotinylated synthetic peptide substrate by homogeneous time resolved fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 269.28, ALogP 2.79, HBA 3, HBD 2, PSA 57.78, QED 0.7
Compound (SMILES): O=c1[nH]ccc2c(Nc3c(F)cc(F)cc3F)nc3ccncc3c12
InChIKey: IEKOMPUUUZHZLO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Jak2 (unknown origin) assessed as inhibition of STAT5 phosphorylation by cell-based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 342.28, ALogP 3.63, HBA 4, HBD 2, PSA 70.67, QED 0.55
Compound (SMILES): O=c1[nH]ccc2c(Nc3c(Cl)cc(F)cc3Cl)nc3ccncc3c12
InChIKey: CODIBUDSZRMNBU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Jak2 (unknown origin) assessed as inhibition of STAT5 phosphorylation by cell-based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 375.19, ALogP 4.66, HBA 4, HBD 2, PSA 70.67, QED 0.5
Compound (SMILES): O=c1[nH]ccc2c(Nc3c(Cl)cncc3Cl)nc3ccncc3c12
InChIKey: VQNQLGQGLJSCSM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Jak2 (unknown origin) assessed as inhibition of STAT5 phosphorylation by cell-based assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 358.19, ALogP 3.92, HBA 5, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): O=c1[nH]ccc2c(Nc3c(Cl)cc(OC(F)(F)F)cc3Cl)nc3ccncc3c12
InChIKey: XVFQKMDYUHFDTQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Jak2 (unknown origin) assessed as inhibition of STAT5 phosphorylation by cell-based assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 441.2, ALogP 5.42, HBA 5, HBD 2, PSA 79.9, QED 0.42
Compound (SMILES): O=c1[nH]ccc2c(Nc3c(Cl)cc(C(F)(F)F)cc3Cl)nc3ccncc3c12
InChIKey: XDVPPCRXMKACCE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Jak2 (unknown origin) assessed as inhibition of STAT5 phosphorylation by cell-based assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 425.2, ALogP 5.54, HBA 4, HBD 2, PSA 70.67, QED 0.41
Compound (SMILES): O=c1[nH]ccc2c(Nc3c(F)cccc3C(F)(F)F)nc3ccncc3c12
InChIKey: ZKARUZSOFAZGMB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Jak2 (unknown origin) assessed as inhibition of STAT5 phosphorylation by cell-based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 374.3, ALogP 4.37, HBA 4, HBD 2, PSA 70.67, QED 0.4
Compound (SMILES): CC(O)c1cc(Cl)c(Nc2nc3ccncc3c3c(=O)[nH]ccc23)c(Cl)c1
InChIKey: BRBXDSJWXHVEHB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Jak2 (unknown origin) assessed as inhibition of STAT5 phosphorylation by cell-based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 401.25, ALogP 4.58, HBA 5, HBD 3, PSA 90.9, QED 0.44
Compound (SMILES): CC(C)(O)c1cc(Cl)c(Nc2nc3ccncc3c3c(=O)[nH]ccc23)c(Cl)c1
InChIKey: GQLLFQLMJSBBNK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Jak2 (unknown origin) assessed as inhibition of STAT5 phosphorylation by cell-based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 415.28, ALogP 4.75, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): O=c1[nH]ccc2c(Nc3c(Cl)cc(-c4ccn[nH]4)cc3Cl)nc3ccncc3c12
InChIKey: VINIUFYOSWAWBQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Jak2 (unknown origin) assessed as inhibition of STAT5 phosphorylation by cell-based assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 423.26, ALogP 4.91, HBA 5, HBD 3, PSA 99.35, QED 0.36
Compound (SMILES): O=c1[nH]ccc2c(Nc3c(Cl)cc(C(O)C(F)F)cc3Cl)nc3ccncc3c12
InChIKey: SRKIVHVOPUXVOR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Jak2 (unknown origin) assessed as inhibition of STAT5 phosphorylation by cell-based assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 437.23, ALogP 4.82, HBA 5, HBD 3, PSA 90.9, QED 0.4
Compound (SMILES): NS(=O)(=O)c1cc(Cl)c(Nc2nc3ccncc3c3c(=O)[nH]ccc23)c(Cl)c1
InChIKey: WJKYXXHHDXZQCI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Jak2 (unknown origin) assessed as inhibition of STAT5 phosphorylation by cell-based assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 436.28, ALogP 3.17, HBA 6, HBD 3, PSA 130.83, QED 0.42
Compound (SMILES): CC(C)[C@H](Nc1nc2ccncc2c2c(=O)[nH]ccc12)C(F)(F)F
InChIKey: TVSDLBOZXLYNDG-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Jak2 (unknown origin) assessed as inhibition of STAT5 phosphorylation by cell-based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 336.32, ALogP 3.47, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): O=c1[nH]ccc2c(Nc3c(F)cc(F)cc3Cl)nc3ccncc3c12
InChIKey: LCXFJNAPNKZSFF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Jak2 (unknown origin) assessed as inhibition of STAT5 phosphorylation by cell-based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 358.74, ALogP 4.15, HBA 4, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): Cc1cc2c(NC(=O)C(=O)O)cccc2n1Cc1ccc(O)c(C(C)C)c1
InChIKey: NUVOUOHXOKZTQW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human recombinant TRbeta1 transfected in human HepG2 cells after 8 to 10 hrs by alkaline phosphatase reporter gene assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 366.42, ALogP 3.85, HBA 4, HBD 3, PSA 91.56, QED 0.61
Compound (SMILES): Cc1cc2cc(NC(=O)C(=O)O)ccc2n1Cc1ccc(O)c(C(C)C)c1
InChIKey: STBCNYZBINGINI-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]-Triiodothyronine from human recombinant TRbeta1 ligand binding domain after 2 to 3 hrs by beta counting
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 366.42, ALogP 3.85, HBA 4, HBD 3, PSA 91.56, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)C(=O)O)c2ccn(Cc3ccc(O)c(C(C)C)c3)c12
InChIKey: QOWDVYZPDZEOEA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human recombinant TRbeta1 transfected in human HepG2 cells after 8 to 10 hrs by alkaline phosphatase reporter gene assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 366.42, ALogP 3.85, HBA 4, HBD 3, PSA 91.56, QED 0.61
Compound (SMILES): CC(C)c1cc(Cn2ccc3c(NC(=O)C(=O)O)cccc32)ccc1O
InChIKey: AHPLOHJAEWIFEV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human recombinant TRbeta1 transfected in human HepG2 cells after 8 to 10 hrs by alkaline phosphatase reporter gene assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 352.39, ALogP 3.54, HBA 4, HBD 3, PSA 91.56, QED 0.63
Compound (SMILES): Cc1cc2c(NC(=O)CC(=O)O)cccc2n1Cc1ccc(O)c(C(C)C)c1
InChIKey: RANBHGYNNSPWIV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human recombinant TRbeta1 transfected in human HepG2 cells after 8 to 10 hrs by alkaline phosphatase reporter gene assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 380.44, ALogP 4.24, HBA 4, HBD 3, PSA 91.56, QED 0.56