lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccc(F)cc2)CN1C(=O)Cn1ccnn1
InChIKey: YVPVVMYVUCYNPA-IBVKSMDESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 using tolbutamide as substrate by LC/MS/MS analysis
Measurement: IC50 = 17253 nM (pChEMBL 4.760000228881836)
Descriptors: MW 517.54, ALogP 4.45, HBA 6, HBD 1, PSA 89.35, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccc(F)cc2)CN1C(=O)Cn1nccn1
InChIKey: ACUYMTWKMROFBQ-IBVKSMDESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 using tolbutamide as substrate by LC/MS/MS analysis
Measurement: IC50 = 17390 nM (pChEMBL 4.760000228881836)
Descriptors: MW 517.54, ALogP 4.45, HBA 6, HBD 1, PSA 89.35, QED 0.37
Compound (SMILES): COc1cccc(C(=O)NCCNc2nc3cc(C)cc(C)c3cc2C#N)c1
InChIKey: TZGJSWWPNARXQC-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiator activity at CFTR F508-del mutant (unknown origin)
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 374.44, ALogP 3.57, HBA 5, HBD 2, PSA 87.04, QED 0.64
Compound (SMILES): Cc1cc(C)c2cc(C#N)c(NCCCNC(=O)c3ccncc3)nc2c1
InChIKey: JQQWJSIMDNDVJJ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 359.43, ALogP 3.35, HBA 5, HBD 2, PSA 90.7, QED 0.66
Compound (SMILES): CN(C)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccccc2n1
InChIKey: UQOAIOXRQHVEGJ-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 415.47, ALogP 4.7, HBA 5, HBD 2, PSA 70.15, QED 0.48
Compound (SMILES): CN1CCN(c2nc(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)c3ccccc3n2)CC1
InChIKey: CZQZJMIYJDYTFZ-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 3445 nM (pChEMBL 5.460000038146973)
Descriptors: MW 470.55, ALogP 4.39, HBA 6, HBD 2, PSA 73.39, QED 0.44
Compound (SMILES): CCNc1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccccc2n1
InChIKey: WVCVWOPBLAPLQC-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 415.47, ALogP 5.07, HBA 5, HBD 3, PSA 78.94, QED 0.39
Compound (SMILES): CCCCCCCCCC(=O)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIKey: YGRWOMWURHIOOO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2L receptor expressed in intact CHO FlpIn cells assessed as inhibition of receptor-mediated mediated ERK1/2 phosphorylation by Alpha-Screen plate-based assay
Measurement: IC50 = 1455 nM (pChEMBL 5.840000152587891)
Descriptors: MW 524.15, ALogP 6.74, HBA 5, HBD 2, PSA 59.97, QED 0.3
Compound (SMILES): O=C(CCCCC(=O)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIKey: DBYROHXTWXIWAR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2L receptor expressed in intact CHO FlpIn cells assessed as inhibition of receptor-mediated mediated ERK1/2 phosphorylation by Alpha-Screen plate-based assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 849.91, ALogP 7.77, HBA 10, HBD 4, PSA 119.94, QED 0.1
Compound (SMILES): O=C(CCCCCCC(=O)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIKey: DATNAXXQOLNOOK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2L receptor expressed in intact CHO FlpIn cells assessed as inhibition of receptor-mediated mediated ERK1/2 phosphorylation by Alpha-Screen plate-based assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 877.97, ALogP 8.55, HBA 10, HBD 4, PSA 119.94, QED 0.09
Compound (SMILES): O=C(CCCCCCCCC(=O)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIKey: PAFFIIDFWMXKOD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2L receptor expressed in intact CHO FlpIn cells assessed as inhibition of receptor-mediated mediated ERK1/2 phosphorylation by Alpha-Screen plate-based assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 906.02, ALogP 9.33, HBA 10, HBD 4, PSA 119.94, QED 0.08
Compound (SMILES): O=C(CCCCCCCCCCCCCCCCC(=O)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1)NCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIKey: WJTVEGPKKNCRPB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2L receptor expressed in intact CHO FlpIn cells assessed as inhibition of receptor-mediated mediated ERK1/2 phosphorylation by Alpha-Screen plate-based assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 1018.24
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1
InChIKey: ZGSXEXBYLJIOGF-IDPBPBMLSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: Inhibition of mouse Wnt3A signaling in human HEK293 cells after 1 day by super top flash luciferase reporter gene assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 409.45, ALogP 3.8, HBA 4, HBD 1, PSA 79.37, QED 0.53
Compound (SMILES): COc1ccc(-n2c(SCc3nc(-c4ccccc4)no3)nnc2-c2ccncc2)cc1
InChIKey: OPXUZDOALWXAIC-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: Inhibition of mouse Wnt3A signaling in human HEK293 cells after 1 day by super top flash luciferase reporter gene assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 442.5, ALogP 4.68, HBA 9, HBD 0, PSA 91.75, QED 0.34
Compound (SMILES): Fc1ccc(-c2nnc(SCc3nc(-c4ccccc4)no3)n2-c2ccccc2)cc1
InChIKey: UJQWCBANYGKWRO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 429.48, ALogP 5.42, HBA 7, HBD 0, PSA 69.63, QED 0.34
Compound (SMILES): COc1ccc(/C=N/n2c(S)nnc2-c2ccccc2)cc1
InChIKey: BXIQSSYWDJBGQJ-GZTJUZNOSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.38, ALogP 3.12, HBA 6, HBD 1, PSA 52.3, QED 0.59
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/n2c(S)nnc2-c2ccccc2)cc1
InChIKey: TTZIAKNUUKCNGO-MHWRWJLKSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 325.35, ALogP 3.02, HBA 7, HBD 1, PSA 86.21, QED 0.35
Compound (SMILES): COc1c(Br)c(Br)c(Cc2c(Br)c(Br)c(OC)c(OC)c2Br)c(Br)c1OC
InChIKey: PGGHXQFHMLFNKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using 4NPA as substrate for 3 mins by Lineweaver burk plot analysis
Measurement: Ki = 35450 nM (pChEMBL 4.449999809265137)
Descriptors: MW 761.72, ALogP 7.89, HBA 4, HBD 0, PSA 36.92, QED 0.28
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@@]4(O)CC[C@@]5(OC4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: NOOSMRUESWMKBO-VHQPJYBDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]U-69,593 from mouse brain delta opioid receptor
Measurement: Ki = 9.39 nM (pChEMBL 8.029999732971191)
Descriptors: MW 355.43, ALogP 1.73, HBA 5, HBD 2, PSA 62.16, QED 0.85
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@@]4(O)CC[C@@]5(NC4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: XAAWZHLHPCGXBT-VHQPJYBDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]U-69,593 from mouse brain delta opioid receptor
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 354.45, ALogP 1.3, HBA 5, HBD 3, PSA 64.96, QED 0.75
Compound (SMILES): Oc1ccc2c3c1O[C@@H]1[C@]34CCN(CC3CC3)[C@H](C2)[C@]42CC[C@@]1(O)C=N2
InChIKey: BCCHLIMVXZLMOY-VHQPJYBDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]U-69,593 from mouse brain delta opioid receptor
Measurement: Ki = 6.12 nM (pChEMBL 8.210000038146973)
Descriptors: MW 352.43, ALogP 1.78, HBA 5, HBD 2, PSA 65.29, QED 0.85
Compound (SMILES): CN1C[C@]2(O)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: JYVAQTSEZVTQIM-DENWASCKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]U-69,593 from mouse brain delta opioid receptor
Measurement: Ki = 2.28 nM (pChEMBL 8.640000343322754)
Descriptors: MW 368.48, ALogP 1.64, HBA 5, HBD 2, PSA 56.17, QED 0.83
Compound (SMILES): O=C(c1ccccc1)N1C[C@]2(O)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: RRUDDVDCNHNILM-PDKZSJQVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]U-69,593 from mouse brain delta opioid receptor
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 458.56, ALogP 2.85, HBA 5, HBD 2, PSA 73.24, QED 0.74
Compound (SMILES): O=C(C1CC1)N1C[C@]2(O)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: FDYFRFFIRKUZRA-HMXZAHMDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]U-69,593 from mouse brain delta opioid receptor
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 422.53, ALogP 1.95, HBA 5, HBD 2, PSA 73.24, QED 0.78
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@@]4(O)CC[C@]5([C@@H](C2)N(CC2CC2)CC[C@]315)N(CC1CC1)C4
InChIKey: XOVSUFKCZGEYRL-FRJZNQBJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]U-69,593 from mouse brain delta opioid receptor
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 408.54, ALogP 2.42, HBA 5, HBD 2, PSA 56.17, QED 0.8
Compound (SMILES): CN[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: JCMNPSBWOAUGMX-MBPVOVBZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]U-69,593 from mouse brain delta opioid receptor
Measurement: Ki = 2.49 nM (pChEMBL 8.600000381469727)
Descriptors: MW 354.45, ALogP 1.75, HBA 5, HBD 2, PSA 61.8, QED 0.87
Compound (SMILES): O=C(Nc1ccccc1)[C@H]1O[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: YYNRSCGPLWDLNI-SXYWCRSPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki = 0.111 nM (pChEMBL 9.960000038146973)
Descriptors: MW 474.56, ALogP 2.73, HBA 6, HBD 3, PSA 91.26, QED 0.63
Compound (SMILES): Cc1nc(N2CCC(N3CCCC3)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: XLARMCNJVYOFFY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 480.01, ALogP 4.67, HBA 6, HBD 1, PSA 70.59, QED 0.55
Compound (SMILES): Cc1c(NCCN2CCCC2)cc(Cl)cc1N1CCN(c2ncnc3[nH]nc(Br)c23)CC1
InChIKey: VPUFQSGUFCOEEC-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K-mediated ribosomal protein S6 phosphorylation in human A549 cells after 3 hrs by chemiluminescence assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 519.88, ALogP 3.91, HBA 7, HBD 2, PSA 76.21, QED 0.51
Compound (SMILES): Cc1nc(N2CCC(N3CCCC3=O)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: BFJHXQVIPAUQOC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 543.55, ALogP 4.45, HBA 7, HBD 1, PSA 96.89, QED 0.47
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)CNC(=O)Cc3ccc(cc3)CC(=O)NCc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: XNDGXBNDCNRYDE-IOLBBIBUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin by dixon plot method
Measurement: Ki = 6520 nM (pChEMBL 5.190000057220459)
Descriptors: MW 813.98, ALogP 3.08, HBA 7, HBD 7, PSA 212.44, QED 0.09
Compound (SMILES): N=C(N)NCc1cccc(C[C@H](NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2cccc(C(=O)O)c2)C(=O)NCc2ccc(C(=N)N)cc2)c1
InChIKey: HJCCPKALMCCVEK-SAIUNTKASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin by dixon plot method
Measurement: Ki = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 740.89, ALogP 2.51, HBA 7, HBD 9, PSA 253.44, QED 0.05
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCC(=O)NCc3cccc(c3)CNC(=O)CC[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: DBLYNSSCIKMVDW-WUFINQPMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin by dixon plot method
Measurement: Ki = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 661.79, ALogP 1.07, HBA 7, HBD 7, PSA 212.44, QED 0.14
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)CNC(=O)CN3CCN(CC3)CC(=O)NCc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: IHGDLTOMAAIKHD-QPPIDDCLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin by dixon plot method
Measurement: Ki = 3517 nM (pChEMBL 5.449999809265137)
Descriptors: MW 822.01, ALogP 0.91, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cccc(c3)CNC(=O)Cc3ccc(cc3)CC(=O)NCc3cccc(c3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: UIBUHBYTPNMHCK-IOLBBIBUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin by dixon plot method
Measurement: Ki = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 813.98, ALogP 3.08, HBA 7, HBD 7, PSA 212.44, QED 0.09
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cccc(c3)CNC(=O)CN3CCN(CC3)CC(=O)NCc3cccc(c3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: UPFBONOEYAFXQG-QPPIDDCLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin by dixon plot method
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 822.01, ALogP 0.91, HBA 9, HBD 7, PSA 218.92, QED 0.1
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cccc(c3)CNC(=O)Cc3cccc(c3)CC(=O)NCc3cccc(c3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: MLVTZWQEWUGCSC-IOLBBIBUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin by dixon plot method
Measurement: Ki = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 813.98, ALogP 3.08, HBA 7, HBD 7, PSA 212.44, QED 0.09
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)OCC=CCOc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: XWJGZMVWOIPRDB-SZAHLOSFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin by dixon plot method
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 681.82, ALogP 3.37, HBA 7, HBD 5, PSA 172.7, QED 0.11
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)OCCCCOc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: HFYJVMKRIIAVFV-SZAHLOSFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin by dixon plot method
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 683.83, ALogP 3.6, HBA 7, HBD 5, PSA 172.7, QED 0.14
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cn(nn3)Cc3cccc(c3)Cn3cc(nn3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: BKSCOHJNKDJECO-XZWHSSHBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin by dixon plot method
Measurement: Ki = 9490 nM (pChEMBL 5.019999980926514)
Descriptors: MW 681.78, ALogP 0.64, HBA 11, HBD 5, PSA 215.66, QED 0.11
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cn(nn3)Cc3cccc(n3)Cn3cc(nn3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: PODBMIDYMFKRKE-URLMMPGGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin by dixon plot method
Measurement: Ki = 6175 nM (pChEMBL 5.210000038146973)
Descriptors: MW 682.77, ALogP 0.03, HBA 12, HBD 5, PSA 228.55, QED 0.11
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cn(nn3)Cc3cccc([n+]3[O-])Cn3cc(nn3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
InChIKey: JHMXQSCNNYBMEN-URLMMPGGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin by dixon plot method
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 698.77, ALogP -0.73, HBA 12, HBD 5, PSA 242.6, QED 0.06
Compound (SMILES): CCOc1cc(NCCN2CCCC2)c(C)c(N2CCN(c3ncnc4[nH]nc(Br)c34)CC2)c1
InChIKey: HNGORDVZNLENER-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K-mediated ribosomal protein S6 phosphorylation in human A549 cells after 3 hrs by chemiluminescence assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 529.49, ALogP 3.66, HBA 8, HBD 2, PSA 85.44, QED 0.46
Compound (SMILES): Cc1c(NCCN2CCCC2)cc(OCC(C)C)cc1N1CCN(c2ncnc3[nH]nc(Br)c23)CC1
InChIKey: VWBUFACHINJXSO-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K-mediated ribosomal protein S6 phosphorylation in human A549 cells after 3 hrs by chemiluminescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 557.54, ALogP 4.29, HBA 8, HBD 2, PSA 85.44, QED 0.4
Compound (SMILES): Cc1c(NCCN2CCCC2)cc(C(=O)Nc2ccccc2)cc1N1CCN(c2ncnc3[nH]nc(Br)c23)CC1
InChIKey: CSWJHPQUGVGBIV-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K-mediated ribosomal protein S6 phosphorylation in human A549 cells after 3 hrs by chemiluminescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 604.56, ALogP 4.51, HBA 8, HBD 3, PSA 105.31, QED 0.27
Compound (SMILES): Cc1c(NCCN2CCCC2)cc(COCC(F)(F)F)cc1N1CCN(c2ncnc3[nH]nc(Br)c23)CC1
InChIKey: YJOVRFFTOQUZOT-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K-mediated ribosomal protein S6 phosphorylation in human A549 cells after 3 hrs by chemiluminescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 597.48, ALogP 4.34, HBA 8, HBD 2, PSA 85.44, QED 0.38
Compound (SMILES): Cc1c(NCCN2CCCC2)cc(CCC(C)(C)C)cc1N1CCN(c2ncnc3[nH]nc(Br)c23)CC1
InChIKey: BZWINHLDUBAFJC-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K-mediated ribosomal protein S6 phosphorylation in human A549 cells after 3 hrs by chemiluminescence assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 569.6, ALogP 5.24, HBA 7, HBD 2, PSA 76.21, QED 0.38
Compound (SMILES): Cc1noc(-c2cc(NCCN3CCCC3)c(C)c(N3CCN(c4ncnc5[nH]nc(Br)c45)CC3)c2)n1
InChIKey: HGCQHRUBKWVKHA-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K-mediated ribosomal protein S6 phosphorylation in human A549 cells after 3 hrs by chemiluminescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 567.5, ALogP 3.62, HBA 10, HBD 2, PSA 115.13, QED 0.34
Compound (SMILES): COC(=O)c1cc(NCCN2CCCC2)c(C)c(N2CCN(c3ncnc4[nH]nc(Br)c34)CC2)c1
InChIKey: UUZYXVMMMLOUNS-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K-mediated ribosomal protein S6 phosphorylation in human A549 cells after 3 hrs by chemiluminescence assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 543.47, ALogP 3.04, HBA 9, HBD 2, PSA 102.51, QED 0.44
Compound (SMILES): CCC(=O)c1cc(NCCN2CCCC2)c(C)c(N2CCN(c3ncnc4[nH]nc(Br)c34)CC2)c1
InChIKey: DEJZGAXRKVTAOI-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K-mediated ribosomal protein S6 phosphorylation in human A549 cells after 3 hrs by chemiluminescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 541.5, ALogP 3.85, HBA 8, HBD 2, PSA 93.28, QED 0.42
Compound (SMILES): Cc1c(NCCN2CCCC2)cc(C(=O)CCC(F)(F)F)cc1N1CCN(c2ncnc3[nH]nc(Br)c23)CC1
InChIKey: IKBSEBRGSVFUHM-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K-mediated ribosomal protein S6 phosphorylation in human A549 cells after 3 hrs by chemiluminescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 609.5, ALogP 4.78, HBA 8, HBD 2, PSA 93.28, QED 0.34
Compound (SMILES): O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1cc(-c2ccc(F)cc2Br)no1
InChIKey: CXHZPUIYOWOMEL-VLIAUNLRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 453.26, ALogP 4.49, HBA 4, HBD 2, PSA 58.29, QED 0.61
Compound (SMILES): O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1cc(-c2c(Cl)cccc2Cl)no1
InChIKey: UPRILTGQBKRVGC-ODXCJYRJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 425.26, ALogP 4.89, HBA 4, HBD 2, PSA 58.29, QED 0.63
Compound (SMILES): O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1cc(-c2ccc(F)cc2Cl)no1
InChIKey: LQMJDFXYANXGEK-VLIAUNLRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 408.81, ALogP 4.38, HBA 4, HBD 2, PSA 58.29, QED 0.68
Compound (SMILES): O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1onc(-c2ccccc2Cl)c1Br
InChIKey: KYKXDBASGIWWGF-XCLFUZPHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 469.71, ALogP 5, HBA 4, HBD 2, PSA 58.29, QED 0.57
Compound (SMILES): Nc1ccc2c(c1)S(=O)(=O)NC2=O
InChIKey: SSRKZHLPNHLAKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 198.2, ALogP -0.3, HBA 4, HBD 2, PSA 89.26, QED 0.56
Compound (SMILES): NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PGAMXUGSHMQFKD-BPAMBQHCSA-N
Target: Ubiquitin-like modifier-activating enzyme 6 (SINGLE PROTEIN), Homo sapiens
UniProt: A0AVT1
Assay: Inhibition of UBA6 (unknown origin) in presence of ATP
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 462.49, ALogP -0.23, HBA 11, HBD 4, PSA 174.71, QED 0.38
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cnc(C(=O)N(C)C(C)(C)C)s3)ncn1CC2
InChIKey: VIQYGEOSRSOQKW-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 426.54, ALogP 4.12, HBA 7, HBD 0, PSA 69.48, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cncs3)nc(C)n1CC2
InChIKey: OQHKHTONZCAETM-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 6119 nM (pChEMBL 5.210000038146973)
Descriptors: MW 327.41, ALogP 3.56, HBA 6, HBD 0, PSA 49.17, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cnc(C(=O)N4CCOCC4)s3)ncn1CC2
InChIKey: CYERGDRLLOCHQC-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 426.5, ALogP 2.72, HBA 8, HBD 0, PSA 78.71, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cnc(C(=O)N4CCCOCC4)s3)ncn1CC2
InChIKey: PMOGXWRUBZRFGT-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 440.53, ALogP 3.11, HBA 8, HBD 0, PSA 78.71, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cnc(C(=O)NC4CCOCC4)s3)ncn1CC2
InChIKey: BTYONSNIAIDRLB-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 440.53, ALogP 3.16, HBA 8, HBD 1, PSA 87.5, QED 0.66
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cnc(C(=O)NCc4ccccc4)s3)ncn1CC2
InChIKey: AXNJNPPDLFAOFG-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 446.53, ALogP 4.18, HBA 7, HBD 1, PSA 78.27, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cnc(CO)s3)ncn1CC2
InChIKey: ZTBPCVNOICVBPF-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 4596 nM (pChEMBL 5.340000152587891)
Descriptors: MW 343.41, ALogP 2.74, HBA 7, HBD 1, PSA 69.4, QED 0.79
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cnc(N4CCOCC4)s3)ncn1CC2
InChIKey: WIWOBGNIVSRLMD-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 2472 nM (pChEMBL 5.610000133514404)
Descriptors: MW 398.49, ALogP 3.08, HBA 8, HBD 0, PSA 61.64, QED 0.67
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cnc(CN4CCOCC4)s3)ncn1CC2
InChIKey: YQQZBBVGXNRWDB-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 4599 nM (pChEMBL 5.340000152587891)
Descriptors: MW 412.52, ALogP 3.08, HBA 8, HBD 0, PSA 61.64, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cnc(CN4CCCOCC4)s3)ncn1CC2
InChIKey: FDVCQTUMHBUUBK-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 426.54, ALogP 3.47, HBA 8, HBD 0, PSA 61.64, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cnco3)ncn1CC2
InChIKey: QHSCQKJQHYEWNV-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 11085 nM (pChEMBL 4.960000038146973)
Descriptors: MW 297.31, ALogP 2.78, HBA 6, HBD 0, PSA 62.31, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cccc(Cl)c3)ncn1CC2
InChIKey: PQLTZXWSOPPUKC-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 6935 nM (pChEMBL 5.159999847412109)
Descriptors: MW 340.81, ALogP 4.44, HBA 4, HBD 0, PSA 36.28, QED 0.71
Compound (SMILES): COc1cccc(-c2ncn3c2-c2cc(OC)c(OC)cc2CC3)c1
InChIKey: QRQLCTXXSWRKOM-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 5536 nM (pChEMBL 5.260000228881836)
Descriptors: MW 336.39, ALogP 3.8, HBA 5, HBD 0, PSA 45.51, QED 0.73
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cccc(Br)c3)ncn1CC2
InChIKey: IBCQPBVZDUYUML-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 10114 nM (pChEMBL 5)
Descriptors: MW 385.26, ALogP 4.55, HBA 4, HBD 0, PSA 36.28, QED 0.66
Compound (SMILES): CCOc1cccc(-c2ncn3c2-c2cc(OC)c(OC)cc2CC3)c1
InChIKey: PEQLYWXDQWUMMO-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 350.42, ALogP 4.19, HBA 5, HBD 0, PSA 45.51, QED 0.69
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cccc(N4CCOCC4)c3)ncn1CC2
InChIKey: SNNCEZIHQHWPHU-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 7499 nM (pChEMBL 5.119999885559082)
Descriptors: MW 391.47, ALogP 3.63, HBA 6, HBD 0, PSA 48.75, QED 0.68
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cccnc3)ncn1CC2
InChIKey: DKAIIUQWPLZTEM-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2 assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki > 4274 nM (pChEMBL 5.36899995803833)
Descriptors: MW 307.35, ALogP 3.19, HBA 5, HBD 0, PSA 49.17, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cccnc3)nc(C)n1CC2
InChIKey: TUBLFDLSEINHAR-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2 assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki > 7950 nM (pChEMBL 5.099999904632568)
Descriptors: MW 321.38, ALogP 3.49, HBA 5, HBD 0, PSA 49.17, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3cncs3)ncn1CC2
InChIKey: GFIAXSKRRKHJBD-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A1 assessed as inhibition of [3H]cAMP hydrolysis by scintillation proximity assay
Measurement: Ki = 3701 nM (pChEMBL 5.429999828338623)
Descriptors: MW 313.38, ALogP 3.25, HBA 6, HBD 0, PSA 49.17, QED 0.74
Compound (SMILES): O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1onc(-c2cccc(Cl)c2Cl)c1Br
InChIKey: OZFKVMALEJNYGS-ODXCJYRJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4-mediated conversion of testosterone to 6-beta-hydroxy-testosterone after 30 mins
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 504.16, ALogP 5.65, HBA 4, HBD 2, PSA 58.29, QED 0.48
Compound (SMILES): Cc1cccc(-c2noc([C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)c2Br)c1C
InChIKey: QPHJBQDZTCDVEK-ZHRRBRCNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 463.32, ALogP 4.96, HBA 4, HBD 2, PSA 58.29, QED 0.58
Compound (SMILES): O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1onc(-c2c(Cl)cccc2Cl)c1Br
InChIKey: BBXHLOWFZRSHFF-GIPWTMENSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 504.16, ALogP 5.65, HBA 4, HBD 2, PSA 58.29, QED 0.48
Compound (SMILES): O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1onc(-c2cccc3ccccc23)c1Br
InChIKey: YRFOMLDHCYGMMU-KOSHJBKYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 485.33, ALogP 5.5, HBA 4, HBD 2, PSA 58.29, QED 0.4
Compound (SMILES): CC(=O)NCCc1ccccc1-c1noc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1Br
InChIKey: MMQZUVZXVOBUEW-KOSHJBKYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 520.37, ALogP 4.03, HBA 5, HBD 3, PSA 87.39, QED 0.46
Compound (SMILES): CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1Br
InChIKey: SEGYVZKSGPIGLE-KOSHJBKYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: Ki = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 520.37, ALogP 4.03, HBA 5, HBD 3, PSA 87.39, QED 0.46
Compound (SMILES): O[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1cc(-c2c(Cl)cccc2Cl)on1
InChIKey: FAYUIOXPYLILNE-ODXCJYRJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 425.26, ALogP 4.89, HBA 4, HBD 2, PSA 58.29, QED 0.63
Compound (SMILES): CC(=O)NCCc1cc(F)ccc1-c1onc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1Br
InChIKey: WPTSXGNZZOZOLL-KOSHJBKYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 538.36, ALogP 4.16, HBA 5, HBD 3, PSA 87.39, QED 0.44
Compound (SMILES): CC(=O)NCCc1ccccc1-c1cc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)no1
InChIKey: PNONWZINZRBQGI-DVECYGJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 441.48, ALogP 3.26, HBA 5, HBD 3, PSA 87.39, QED 0.55
Compound (SMILES): CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1Cl
InChIKey: XYWQJJVDYDCQKB-KOSHJBKYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: Ki = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 475.92, ALogP 3.92, HBA 5, HBD 3, PSA 87.39, QED 0.5
Compound (SMILES): CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1C(C)=O
InChIKey: RZUAZHYCHPHTPG-IBVKSMDESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: Ki = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 483.52, ALogP 3.47, HBA 6, HBD 3, PSA 104.46, QED 0.44
Compound (SMILES): CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1C(C)O
InChIKey: QUOFNJSDYRDJLR-WSXYJJAVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: Ki = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 485.53, ALogP 3.32, HBA 6, HBD 4, PSA 107.62, QED 0.41
Compound (SMILES): CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@@H]2c2ccc(F)c(F)c2)c1Br
InChIKey: YYTAVUDZQYYPJI-MJGOQNOKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: Ki = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 504.38, ALogP 4.92, HBA 4, HBD 2, PSA 67.16, QED 0.5
Compound (SMILES): CO[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1c1noc(-c2ccccc2CCNC(C)=O)c1Br
InChIKey: CYMWJUNBUBLPTM-CLOONOSVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: Ki = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 534.4, ALogP 4.68, HBA 5, HBD 2, PSA 76.39, QED 0.46
Compound (SMILES): CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(C(N)=O)c2ccc(F)c(F)c2)c1Br
InChIKey: GMLLRQVRERMQBQ-CJAUYULYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 547.4, ALogP 3.56, HBA 5, HBD 3, PSA 110.25, QED 0.42
Compound (SMILES): CC(=O)NCCc1ccccc1-c1onc([C@H]2CNCC[C@]2(OCC(O)CO)c2ccc(F)c(F)c2)c1Br
InChIKey: HUNKRAKTFQRWLG-HAPXSTRYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 594.45, ALogP 3.4, HBA 7, HBD 4, PSA 116.85, QED 0.28
Compound (SMILES): COC[C@H](C)COCc1ccc([C@@]2(O)CCNC[C@@H]2c2noc(-c3ccccc3CCNC(C)=O)c2Br)cc1
InChIKey: FMQCDKUHURZNPN-AQDMSIBGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human Erg
Measurement: Ki = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 600.55, ALogP 4.55, HBA 7, HBD 3, PSA 105.85, QED 0.28
Compound (SMILES): O=C(c1cc(-c2cc(F)cc([N+](=O)[O-])c2O)cc([N+](=O)[O-])c1O)C1CCc2ccccc21
InChIKey: BQHKHXCLONFLRD-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of CypA (unknown origin)
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 438.37, ALogP 4.63, HBA 7, HBD 2, PSA 143.81, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)S)OC
InChIKey: AYKYANCQUONAPE-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43657
Assay: Agonist activity at human LPA6 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 468.64, ALogP 6.85, HBA 5, HBD 2, PSA 82.06, QED 0.08
Compound (SMILES): CN(C(=O)CCc1ccccc1)[C@H]1CCC23Cc4ccc(O)cc4C2(CCN(CC2CC2)C3)C1
InChIKey: NPBSNTUICXFOJZ-OAHPJDTOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 458.65, ALogP 4.93, HBA 3, HBD 1, PSA 43.78, QED 0.67
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@H]1CCC23Cc4ccc(O)cc4C2(CCN(CC2CC2)C3)C1
InChIKey: MLGNFOAOQAXJRD-BPCOBWGCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 446.59, ALogP 4.61, HBA 4, HBD 1, PSA 56.92, QED 0.68
Compound (SMILES): CN(C(=O)CCc1ccccc1)[C@@H]1CCC23Cc4ccc(O)cc4C2(CCN(CC2CC2)C3)C1
InChIKey: NPBSNTUICXFOJZ-WDEPAJCISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 458.65, ALogP 4.93, HBA 3, HBD 1, PSA 43.78, QED 0.67
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CCC23Cc4ccc(O)cc4C2(CCN(CC2CC2)C3)C1
InChIKey: MLGNFOAOQAXJRD-OOBTWGJASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 3.43 nM (pChEMBL 8.460000038146973)
Descriptors: MW 446.59, ALogP 4.61, HBA 4, HBD 1, PSA 56.92, QED 0.68
Compound (SMILES): O=C(Nc1ccccc1)[C@@H]1CCC23CCN(CC4CC4)CC2(Cc2ccc(O)cc23)C1
InChIKey: YLMCBOPBZSKALW-QJYLRPAKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 416.57, ALogP 4.73, HBA 3, HBD 2, PSA 52.57, QED 0.76
Compound (SMILES): O=C(NCc1ccccc1)[C@@H]1CCC23CCN(CC4CC4)CC2(Cc2ccc(O)cc23)C1
InChIKey: ZUURCFBMXFSBDG-YHHYGRTJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 430.59, ALogP 4.4, HBA 3, HBD 2, PSA 52.57, QED 0.74
Compound (SMILES): O=C(NCCc1ccccc1)[C@@H]1CCC23CCN(CC4CC4)CC2(Cc2ccc(O)cc23)C1
InChIKey: GZXQLSMWBRUUDH-DBUALKDLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 444.62, ALogP 4.45, HBA 3, HBD 2, PSA 52.57, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1)[C@H]1CCC23CCN(CC4CC4)CC2(Cc2ccc(O)cc23)C1
InChIKey: YLMCBOPBZSKALW-HTFLBPPUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 416.57, ALogP 4.73, HBA 3, HBD 2, PSA 52.57, QED 0.76
Compound (SMILES): O=C(NCc1ccccc1)[C@H]1CCC23CCN(CC4CC4)CC2(Cc2ccc(O)cc23)C1
InChIKey: ZUURCFBMXFSBDG-GHXQVECXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 430.59, ALogP 4.4, HBA 3, HBD 2, PSA 52.57, QED 0.74
Compound (SMILES): O=C(NCCc1ccccc1)[C@H]1CCC23CCN(CC4CC4)CC2(Cc2ccc(O)cc23)C1
InChIKey: GZXQLSMWBRUUDH-NXGPHGMSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 444.62, ALogP 4.45, HBA 3, HBD 2, PSA 52.57, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1)C1=CCC23CCN(CC4CC4)CC2(C1)Cc1ccc(O)cc13
InChIKey: ZPUNRBOAUGQHGN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 414.55, ALogP 4.65, HBA 3, HBD 2, PSA 52.57, QED 0.77
Compound (SMILES): O=C(NCc1ccccc1)C1=CCC23CCN(CC4CC4)CC2(C1)Cc1ccc(O)cc13
InChIKey: GSIVVMWCXIZWND-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 72.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 428.58, ALogP 4.32, HBA 3, HBD 2, PSA 52.57, QED 0.75
Compound (SMILES): O=C(NCCc1ccccc1)C1=CCC23CCN(CC4CC4)CC2(C1)Cc1ccc(O)cc13
InChIKey: NTHJVYXPTLUAPN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 442.6, ALogP 4.37, HBA 3, HBD 2, PSA 52.57, QED 0.7
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCC3CC3)ncnc12
InChIKey: HFLMLZKGLUEWBU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 422.56, ALogP 3.12, HBA 9, HBD 3, PSA 90.89, QED 0.5
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(Nc3ccccc3F)c(C(N)=O)cnc2c1
InChIKey: KFUKDXYDCKKZNK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to human BRD2 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.39, ALogP 4.49, HBA 5, HBD 2, PSA 94.04, QED 0.55
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(Nc3ccccc3C(C)(C)C)c(C(=O)O)cnc2c1
InChIKey: OWUQUQCSBQATFQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to BRD3 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 415.49, ALogP 6.25, HBA 5, HBD 2, PSA 88.25, QED 0.41
Compound (SMILES): COc1cc2c(Nc3ccccc3F)c(C(N)=O)cnc2cc1-c1c(C)noc1C
InChIKey: ULNHSRPVGJEURD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to BRD3 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 406.42, ALogP 4.5, HBA 6, HBD 2, PSA 103.27, QED 0.51
Compound (SMILES): COc1cc2c(NC3CCCCC3)c(C(N)=O)cnc2cc1-c1c(C)noc1C
InChIKey: MWCQWHMNJUFCOD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to human BRD2 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 394.48, ALogP 4.36, HBA 6, HBD 2, PSA 103.27, QED 0.67