lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.Clc1ccc(Sc2ccccc2N2CCNCC2)c(Cl)c1
InChIKey: RJOWFEDJGNNCDF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using resorufin benzyl ether after 30 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 339.29, ALogP 4.55, HBA 3, HBD 1, PSA 15.27, QED 0.88
Compound (SMILES): Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1.Cl
InChIKey: JOJYHYRCIYAVHN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 298.46, ALogP 3.86, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): COc1ccc(Sc2ccccc2N2CCNCC2)c(Cl)c1.Cl
InChIKey: AYFCXRDVVSZQJL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 334.87, ALogP 3.91, HBA 4, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): COc1cc(C)ccc1Sc1ccccc1N1CCNCC1.Cl
InChIKey: PQZKTTYJTULMNA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 314.45, ALogP 3.56, HBA 4, HBD 1, PSA 24.5, QED 0.93
Compound (SMILES): Cc1ccc(Sc2ccccc2N2CCNCC2)c(Cl)c1.Cl
InChIKey: CAVNQHZFZKMWIY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using resorufin benzyl ether after 30 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 318.87, ALogP 4.21, HBA 3, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): Cc1ccc(Sc2cccc(C)c2N2CCNCC2)c(C)c1.Cl
InChIKey: SCMJERWDLBFTKH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 312.48, ALogP 4.17, HBA 3, HBD 1, PSA 15.27, QED 0.92
Compound (SMILES): Cc1ccc(Sc2ccc(C)cc2N2CCNCC2)c(C)c1.Cl
InChIKey: CUKFWEYSWJQRNA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 312.48, ALogP 4.17, HBA 3, HBD 1, PSA 15.27, QED 0.92
Compound (SMILES): CC(C)[C@@H](C)NC(=O)c1cc(-c2cc3ccccc3s2)cc(C(=O)NCCc2ccccn2)n1
InChIKey: UAXRKPNQPBCKPS-GOSISDBHSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity at human recombinant STAT6 by SPR analysis
Measurement: Kd = 701.4 nM (pChEMBL 6.150000095367432)
Descriptors: MW 472.61, ALogP 5.11, HBA 5, HBD 2, PSA 83.98, QED 0.37
Compound (SMILES): CC(C)[C@@H](C)NC(=O)c1cc(-c2cc3ccccc3n2C)cc(C(=O)NCCc2ccccn2)n1
InChIKey: NQCIABFWMPKOJV-LJQANCHMSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity at human recombinant STAT6 by SPR analysis
Measurement: Kd = 655.6 nM (pChEMBL 6.179999828338623)
Descriptors: MW 469.59, ALogP 4.38, HBA 5, HBD 2, PSA 88.91, QED 0.4
Compound (SMILES): CCCCCCCc1cc(O)c(CCCCCC)c(=O)o1
InChIKey: SJGBVXPXTMNDDG-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQD9
Assay: Inhibition of Mycobacterium tuberculosis H37Rv Fab1
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 294.44, ALogP 4.98, HBA 3, HBD 1, PSA 50.44, QED 0.59
Compound (SMILES): CC(C)=CCc1c(O)ccc(C(=O)/C=C/c2cc(O)c3c(c2)C=CC(C)(C)O3)c1O
InChIKey: DYPJOHFWCNIBKZ-RMKNXTFCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of oseltamivir-resistant Influenza A virus H1N1 B/55/08 neuraminidase by chemiluminescence based assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 406.48, ALogP 5.39, HBA 5, HBD 3, PSA 86.99, QED 0.35
Compound (SMILES): CCOC(=O)c1c(O)cc(O)cc1O
InChIKey: UBOJATHNUASNAV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXR-beta assessed as increase in recruitment of Trap 220/D22 coactivator peptide by TR-FRET assay
Measurement: EC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 198.17, ALogP 0.98, HBA 5, HBD 3, PSA 86.99, QED 0.62
Compound (SMILES): Clc1ccc(CN[C@H]2CCN(c3ncc(Br)cn3)C2)c(Cl)c1
InChIKey: PXQNLQLMRMROSB-ZDUSSCGKSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Negative allosteric modulation of mGlu3 assessed as thallium flux through GIRK channels by cell-based assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 402.12, ALogP 3.91, HBA 4, HBD 1, PSA 41.05, QED 0.84
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCC(O)CC3)cc2)cc1
InChIKey: XVYNFGHABTVKJL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Negative allosteric modulation of mGlu3 assessed as thallium flux through GIRK channels by cell-based assay
Measurement: IC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 335.4, ALogP 2.69, HBA 3, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCC(C)(O)CC3)cc2)cc1
InChIKey: WFPGKHLTPZENGV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Negative allosteric modulation of mGlu3 assessed as thallium flux through GIRK channels by cell-based assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 349.43, ALogP 3.08, HBA 3, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCCC(O)C3)cc2)cc1
InChIKey: HHMDBQHJJWKOJO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Negative allosteric modulation of mGlu3 assessed as thallium flux through GIRK channels by cell-based assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 335.4, ALogP 2.69, HBA 3, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCC[C@H](C(=O)O)C3)cc2)cc1
InChIKey: IVBZEDXONVQDIV-IBGZPJMESA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Negative allosteric modulation of mGlu3 assessed as thallium flux through GIRK channels by cell-based assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 363.41, ALogP 3.03, HBA 3, HBD 1, PSA 66.84, QED 0.85
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCC[C@@H](C(=O)O)C3)cc2)cc1
InChIKey: IVBZEDXONVQDIV-LJQANCHMSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Negative allosteric modulation of mGlu3 assessed as thallium flux through GIRK channels by cell-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.41, ALogP 3.03, HBA 3, HBD 1, PSA 66.84, QED 0.85
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCCC(CO)C3)cc2)cc1
InChIKey: VSLWUPHHCFQTDB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Negative allosteric modulation of mGlu3 assessed as thallium flux through GIRK channels by cell-based assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 349.43, ALogP 2.94, HBA 3, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCN(C(C)C)CC3)cc2)cc1
InChIKey: RTQJZMWQIDJSQI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Negative allosteric modulation of mGlu3 assessed as thallium flux through GIRK channels by cell-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.47, ALogP 3.26, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): CCN1CCC[C@H]1CC(=O)c1ccc(C#Cc2ccc(OC)cc2)cc1
InChIKey: IADYAKBUQIPXKK-NRFANRHFSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Negative allosteric modulation of mGlu3 assessed as thallium flux through GIRK channels by cell-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.46, ALogP 4.15, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCC[C@@H](CO)C3)cc2)cc1
InChIKey: VSLWUPHHCFQTDB-LJQANCHMSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Negative allosteric modulation of mGlu3 assessed as thallium flux through GIRK channels by cell-based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 349.43, ALogP 2.94, HBA 3, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCC[C@H](CO)C3)cc2)cc1
InChIKey: VSLWUPHHCFQTDB-IBGZPJMESA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Negative allosteric modulation of mGlu3 assessed as thallium flux through GIRK channels by cell-based assay
Measurement: IC50 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 349.43, ALogP 2.94, HBA 3, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2COC(=O)CCC(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1O
InChIKey: GIZUBEWPWIDDGU-NQPBXATLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by colorimetric Ellman assay
Measurement: IC50 = 53.9 nM (pChEMBL 7.269999980926514)
Descriptors: MW 861.95, ALogP 6.91, HBA 14, HBD 6, PSA 215.23, QED 0.04
Compound (SMILES): O=C(O)CCC(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: YFQNCPFXYSSUEF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse AChE by colorimetric Ellman assay
Measurement: IC50 = 361.3 nM (pChEMBL 6.440000057220459)
Descriptors: MW 397.52, ALogP 4.07, HBA 4, HBD 3, PSA 91.32, QED 0.5
Compound (SMILES): Cc1c(Cc2ccc(=O)n(Cc3ccc(F)cc3F)n2)c2cc(F)ccc2n1CC(=O)O
InChIKey: ZTPOWDSDKMQVBU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 441.41, ALogP 3.65, HBA 5, HBD 1, PSA 77.12, QED 0.5
Compound (SMILES): Cc1c(CC2=NN(Cc3ccc(F)cc3F)C(=O)CC2)c2cc(F)ccc2n1CC(=O)O
InChIKey: ISLLQTIESCIYPR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in CHO-K1 cells after 30 min by FRET method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 443.43, ALogP 4.17, HBA 4, HBD 1, PSA 74.9, QED 0.62
Compound (SMILES): Cc1c(-c2ccc(=O)n(Cc3ccc(F)cc3F)n2)c2cc(F)ccc2n1CC(=O)O
InChIKey: AIFFYVVEYRZFLH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in CHO-K1 cells after 30 min by FRET method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 427.38, ALogP 3.72, HBA 5, HBD 1, PSA 77.12, QED 0.53
Compound (SMILES): Cc1c(Cc2ccc(=O)n(Cc3ccc(C(C)(C)O)cc3)n2)c2cc(F)ccc2n1CC(=O)O
InChIKey: FCVZIFQYQJBRKV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in CHO-K1 cells after 30 min by FRET method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 463.51, ALogP 3.6, HBA 6, HBD 2, PSA 97.35, QED 0.44
Compound (SMILES): Cc1c(Cc2ccc(=O)n(Cc3ccncc3F)n2)c2cc(F)ccc2n1CC(=O)O
InChIKey: ZIQCFNUHQLHHPT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in CHO-K1 cells after 30 min by FRET method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 424.41, ALogP 2.9, HBA 6, HBD 1, PSA 90.01, QED 0.51
Compound (SMILES): Cc1c(Cc2ccc(=O)n(Cc3cc(F)c(F)cc3F)n2)c2cc(F)ccc2n1CC(=O)O
InChIKey: MMZWCUXUZYBSCN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in CHO-K1 cells after 30 min by FRET method
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 459.4, ALogP 3.79, HBA 5, HBD 1, PSA 77.12, QED 0.35
Compound (SMILES): Cc1c(Cc2ccc(=O)n(Cc3ccccc3)n2)c2cc(Cl)ccc2n1CC(=O)O
InChIKey: MMEOGZULTNUSJS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in CHO-K1 cells after 30 min by FRET method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 421.88, ALogP 3.88, HBA 5, HBD 1, PSA 77.12, QED 0.51
Compound (SMILES): Cc1c(Cc2ccc(=O)n(Cc3ccc(F)cc3F)n2)c2ccccc2n1CC(=O)O
InChIKey: RHEGVACEQYWWGE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in CHO-K1 cells after 30 min by FRET method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 423.42, ALogP 3.51, HBA 5, HBD 1, PSA 77.12, QED 0.51
Compound (SMILES): Cc1c(Cc2ccc(=O)n(Cc3ccncc3)n2)c2cc(F)ccc2n1CC(=O)O
InChIKey: AULWWZBEOWQPMC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in CHO-K1 cells after 30 min by FRET method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 406.42, ALogP 2.76, HBA 6, HBD 1, PSA 90.01, QED 0.53
Compound (SMILES): Cc1c(Cc2ccc(=O)n(Cc3ccc(C(F)(F)F)cc3)n2)c2cc(F)ccc2n1CC(=O)O
InChIKey: FUFPMFOPDMEWAO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in CHO-K1 cells after 30 min by FRET method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 473.43, ALogP 4.39, HBA 5, HBD 1, PSA 77.12, QED 0.42
Compound (SMILES): Cc1c(Cc2ccc(=O)n(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)n2)c2cc(F)ccc2n1CC(=O)O
InChIKey: WUMIHSIFGFZCQQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in CHO-K1 cells after 30 min by FRET method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 571.45, ALogP 4.68, HBA 6, HBD 2, PSA 97.35, QED 0.31
Compound (SMILES): Cc1c(Cc2ccc(=O)n(Cc3ccccc3)n2)c2ccccc2n1CC(=O)O
InChIKey: IISWESNNRCUKMR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in CHO-K1 cells after 30 min by FRET method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 387.44, ALogP 3.23, HBA 5, HBD 1, PSA 77.12, QED 0.55
Compound (SMILES): Cc1c(Cc2ccc(=O)n(Cc3ccc(F)cc3F)n2)c2cc(F)cc(F)c2n1CC(=O)O
InChIKey: OFAZJXQJYIIJHS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in CHO-K1 cells after 30 min by FRET method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 459.4, ALogP 3.79, HBA 5, HBD 1, PSA 77.12, QED 0.45
Compound (SMILES): Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(Cl)ccc2n1CC(=O)O
InChIKey: JLSDSUPBVJVIOJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in CHO-K1 cells after 30 min by FRET method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 407.86, ALogP 3.96, HBA 5, HBD 1, PSA 77.12, QED 0.54
Compound (SMILES): Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(F)ccc2n1CC(=O)O
InChIKey: URWHPURUWKXBSW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in CHO-K1 cells after 30 min by FRET method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 391.4, ALogP 3.45, HBA 5, HBD 1, PSA 77.12, QED 0.57
Compound (SMILES): Cc1ccc2c(c1)c(-c1ccc(=O)n(Cc3ccccc3)n1)c(C)n2CC(=O)O
InChIKey: ZAVCMRNSGKTQKV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in CHO-K1 cells after 30 min by FRET method
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 387.44, ALogP 3.61, HBA 5, HBD 1, PSA 77.12, QED 0.57
Compound (SMILES): Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(S(C)(=O)=O)ccc2n1CC(=O)O
InChIKey: LFXRFCDKEOYNQO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in CHO-K1 cells after 30 min by FRET method
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 451.5, ALogP 2.71, HBA 7, HBD 1, PSA 111.26, QED 0.48
Compound (SMILES): COc1ccc2c(c1)c(-c1ccc(=O)n(Cc3ccccc3)n1)c(C)n2CC(=O)O
InChIKey: CHRWLCNTIYPIRO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in CHO-K1 cells after 30 min by FRET method
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 403.44, ALogP 3.31, HBA 6, HBD 1, PSA 86.35, QED 0.53
Compound (SMILES): Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cccc(Br)c2n1CC(=O)O
InChIKey: BELIZMRCKZLMLI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in CHO-K1 cells after 30 min by FRET method
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 452.31, ALogP 4.07, HBA 5, HBD 1, PSA 77.12, QED 0.5
Compound (SMILES): Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(Cl)cc(F)c2n1CC(=O)O
InChIKey: LHJBIDCEMZGCSP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in CHO-K1 cells after 30 min by FRET method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 425.85, ALogP 4.1, HBA 5, HBD 1, PSA 77.12, QED 0.52
Compound (SMILES): Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(Cl)cc(Cl)c2n1CC(=O)O
InChIKey: DQCKRZKWBCKZPP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in CHO-K1 cells after 30 min by FRET method
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 442.3, ALogP 4.61, HBA 5, HBD 1, PSA 77.12, QED 0.49
Compound (SMILES): Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(F)cc(F)c2n1CC(=O)O
InChIKey: GMJSJZURLGVPNN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in CHO-K1 cells after 30 min by FRET method
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 409.39, ALogP 3.58, HBA 5, HBD 1, PSA 77.12, QED 0.55
Compound (SMILES): Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(F)cc(Cl)c2n1CC(=O)O
InChIKey: NAMDYXUHBRICJK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in CHO-K1 cells after 30 min by FRET method
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 425.85, ALogP 4.1, HBA 5, HBD 1, PSA 77.12, QED 0.52
Compound (SMILES): Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(F)cc(S(C)(=O)=O)c2n1CC(=O)O
InChIKey: LWBBPOHNDMJTFX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in CHO-K1 cells after 30 min by FRET method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 469.49, ALogP 2.85, HBA 7, HBD 1, PSA 111.26, QED 0.46
Compound (SMILES): Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(S(C)(=O)=O)cc(F)c2n1CC(=O)O
InChIKey: QBIDZTNCWLDRPJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in CHO-K1 cells after 30 min by FRET method
Measurement: IC50 = 934 nM (pChEMBL 6.03000020980835)
Descriptors: MW 469.49, ALogP 2.85, HBA 7, HBD 1, PSA 111.26, QED 0.46
Compound (SMILES): Cc1c(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)c2cc(Cl)ccc2n1CC(=O)O
InChIKey: PNTSJYFINLWWEG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in CHO-K1 cells after 30 min by FRET method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 457.92, ALogP 5.11, HBA 5, HBD 1, PSA 77.12, QED 0.4
Compound (SMILES): O=C(Nc1cccnc1)c1cc(-c2ccnc(F)c2)ccc1OCc1ccccc1
InChIKey: WCIGMFCFPXZRMQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 399.43, ALogP 5.11, HBA 4, HBD 1, PSA 64.11, QED 0.46
Compound (SMILES): COc1cccc(C(=O)NC2CC3CCC(C2)N3c2ccc(C(=O)NCc3ccccc3)cn2)c1C
InChIKey: JXXRMCOYDPMQEY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of His6-tagged N-terminal human HSP90alpha expressed in Escherichia coli BL21 Lys cells preincubated for 10 mins followed by SA-APC and biotin-GM addition and measured after 6 hrs by TR-FRET assay
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 484.6, ALogP 4.26, HBA 5, HBD 2, PSA 83.56, QED 0.52
Compound (SMILES): COc1cccc(C(=O)NC2CC3CCC(C2)N3c2ccc(C(N)=O)cn2)c1C
InChIKey: OXLJBVPQEUTXEX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of His6-tagged N-terminal human HSP90alpha expressed in Escherichia coli BL21 Lys cells preincubated for 10 mins followed by SA-APC and biotin-GM addition and measured after 6 hrs by TR-FRET assay
Measurement: IC50 = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 394.48, ALogP 2.43, HBA 5, HBD 2, PSA 97.55, QED 0.81
Compound (SMILES): CC(=O)Nc1nc2cnc(Nc3cc(NC(=O)c4cccc(CCC#N)c4)ccc3C)nc2s1
InChIKey: COKWOGHRTHBMJL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HT-29 cells assessed as reduction of MRK phosphorylation
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 471.55, ALogP 4.81, HBA 8, HBD 3, PSA 132.69, QED 0.35
Compound (SMILES): CC(=O)Nc1nc2cnc(Nc3cc(NC(=O)c4cccc(CC(C)(C)C#N)c4)ccc3C)nc2s1
InChIKey: INZKYFAYQUYDOC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HT-29 cells assessed as reduction of MRK phosphorylation
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 499.6, ALogP 5.44, HBA 8, HBD 3, PSA 132.69, QED 0.31
Compound (SMILES): CC(=O)Nc1nc2cnc(Nc3cc(NC(=O)c4cccc(OC(C)(C)C#N)c4)ccc3C)nc2s1
InChIKey: LCFBFUHHGIKIHO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HT-29 cells assessed as reduction of MRK phosphorylation
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 501.57, ALogP 5.03, HBA 9, HBD 3, PSA 141.92, QED 0.32
Compound (SMILES): CC(=O)Nc1nc2cnc(Nc3cc(NC(=O)c4cccc(C5(C#N)CC5)c4Cl)ccc3C)nc2s1
InChIKey: XCAXPNXUNVKBEX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HT-29 cells assessed as reduction of MRK phosphorylation
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 518, ALogP 5.56, HBA 8, HBD 3, PSA 132.69, QED 0.3
Compound (SMILES): CC(=O)Nc1nc2ccc(N(C)c3ccc(F)c(NC(=O)c4cccc(OC(C)(C)C#N)c4)c3)nc2s1
InChIKey: CBSOCMLGWSNLLB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HT-29 cells assessed as reduction of MRK phosphorylation
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 518.57, ALogP 5.49, HBA 8, HBD 2, PSA 120.24, QED 0.33
Compound (SMILES): CC(=O)Nc1nc2ccc(N(C)c3ccc(F)c(NC(=O)c4cccc(OC(C)(C)C#N)c4Cl)c3)nc2s1
InChIKey: JXXDKEGRJWGOEE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HT-29 cells assessed as reduction of MRK phosphorylation
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 553.02, ALogP 6.14, HBA 8, HBD 2, PSA 120.24, QED 0.28
Compound (SMILES): CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
InChIKey: BSBQPLUISHJULY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13233
Assay: Inhibition of MEKK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 579.06, ALogP 6.53, HBA 8, HBD 2, PSA 120.24, QED 0.24
Compound (SMILES): CC(C)(C#N)Oc1cccc(C(=O)Nc2cc(Nc3ccc4nc(NC(=O)C5CC5)sc4n3)ccc2F)c1Cl
InChIKey: NRRFEKCUWINCSH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human HT-29 cells assessed as reduction of MRK phosphorylation
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 565.03, ALogP 6.51, HBA 8, HBD 3, PSA 129.03, QED 0.22
Compound (SMILES): CC(C)Oc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1cn(C)cn1)CC2.Cl
InChIKey: SKCRWZXHSCTFFP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 412.88, ALogP 2.91, HBA 7, HBD 0, PSA 86.03, QED 0.61
Compound (SMILES): COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2
InChIKey: JBHLOPKIPKTRSU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 464.91, ALogP 3.06, HBA 8, HBD 0, PSA 94.74, QED 0.32
Compound (SMILES): CC(C)Oc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)N(C)c1cn[nH]c1)CC2
InChIKey: HUDAVWQNVFDFNL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 427.9, ALogP 3.32, HBA 6, HBD 1, PSA 100.13, QED 0.64
Compound (SMILES): Cc1ccncc1NC(=O)N1CCc2nc(-c3ccc(C(F)(F)F)nc3)nc(OC(C)C)c2C1
InChIKey: URRMMEURSODZAG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 472.47, ALogP 4.64, HBA 6, HBD 1, PSA 93.13, QED 0.59
Compound (SMILES): Cc1ccncc1NC(=O)N1CCc2nc(-c3ccc(O)nc3)nc(OC(C)C)c2C1
InChIKey: OZPKKWAMISLUDC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 420.47, ALogP 3.33, HBA 7, HBD 2, PSA 113.36, QED 0.67
Compound (SMILES): Cc1ccncc1NC(=O)N1CCc2nc(-c3ccc(Cl)nc3)nc(OC(C)C)c2C1
InChIKey: WARNLZRBSMHRSQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 438.92, ALogP 4.27, HBA 6, HBD 1, PSA 93.13, QED 0.61
Compound (SMILES): Cc1ccncc1NC(=O)N1CCc2nc(-c3ccc(F)nc3)nc(OC(C)C)c2C1
InChIKey: KIQDDFFXOLUCOY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 422.46, ALogP 3.76, HBA 6, HBD 1, PSA 93.13, QED 0.64
Compound (SMILES): Cc1ccc(-c2nc3c(c(OC(C)C)n2)CN(C(=O)Nc2cnccc2C)CC3)cn1
InChIKey: WMHQPGQJBLGVAY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 418.5, ALogP 3.93, HBA 6, HBD 1, PSA 93.13, QED 0.69
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(OCc3ccccn3)cccc12
InChIKey: ZMHPVSVTDAMZFP-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK using EPPLSQEAFADLWKK as substrate after 5 mins by ADP-Glo kinase assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 339.35, ALogP 2, HBA 7, HBD 0, PSA 77.69, QED 0.72
Compound (SMILES): Cc1cccc2c(=O)nc(N(Cc3ccccn3)c3cccnc3)oc12
InChIKey: NGRBZYSCYZCFKF-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK using EPPLSQEAFADLWKK as substrate after 5 mins by ADP-Glo kinase assay
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.37, ALogP 3.62, HBA 6, HBD 0, PSA 72.12, QED 0.56
Compound (SMILES): O=c1nc(N(Cc2ccccn2)c2cccnc2)oc2c(OCc3ccccn3)cccc12
InChIKey: LXQPCSRXKMVMIC-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK using EPPLSQEAFADLWKK as substrate after 5 mins by ADP-Glo kinase assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 437.46, ALogP 4.29, HBA 8, HBD 0, PSA 94.24, QED 0.37
Compound (SMILES): O=c1nc(N(Cc2cccnc2)c2cccnc2)oc2c(OCc3cccnc3)cccc12
InChIKey: GRBGZWQVUFTGOF-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK using EPPLSQEAFADLWKK as substrate after 5 mins by ADP-Glo kinase assay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 437.46, ALogP 4.29, HBA 8, HBD 0, PSA 94.24, QED 0.37
Compound (SMILES): O=c1nc(N(Cc2ccccn2)c2cccnc2)oc2cc(OCc3ccccn3)ccc12
InChIKey: IHKSBFHRMOMXFW-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK using EPPLSQEAFADLWKK as substrate after 5 mins by ADP-Glo kinase assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 437.46, ALogP 4.29, HBA 8, HBD 0, PSA 94.24, QED 0.37
Compound (SMILES): O=c1nc(N(Cc2cccnc2)c2cccnc2)oc2cc(OCc3cccnc3)ccc12
InChIKey: JNVZYXMWYPZSJT-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK using EPPLSQEAFADLWKK as substrate after 5 mins by ADP-Glo kinase assay
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 437.46, ALogP 4.29, HBA 8, HBD 0, PSA 94.24, QED 0.37
Compound (SMILES): Nc1ccc(-c2cccc3c(=O)nc(N4CCOCC4)oc23)cc1
InChIKey: DDAIVKIGYZBCSA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by HTRF assay in presence of ATP
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 323.35, ALogP 2.27, HBA 6, HBD 1, PSA 81.59, QED 0.73
Compound (SMILES): Nc1ccc(-c2cccc3c(=O)nc(N4CCOCC4)oc23)c(F)c1
InChIKey: UNKSAIJHKLOVQP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by HTRF assay in presence of ATP
Measurement: IC50 = 17780 nM (pChEMBL 4.75)
Descriptors: MW 341.34, ALogP 2.41, HBA 6, HBD 1, PSA 81.59, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)n2nc(C)c3nnc4cc(Cl)c(F)cc4c32)cc1
InChIKey: FTQFBTMLLBSGPV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using PGG2 as substrate and N,N,N,N-tetramethyl-p-phenylnediamine measured for 25 secs by spectrophotometric analysis
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 354.77, ALogP 4.08, HBA 5, HBD 0, PSA 60.67, QED 0.52
Compound (SMILES): COc1ccc(C(=O)n2nc(C)c3nnc4cc(Cl)c(F)cc4c32)cc1
InChIKey: ITDSGUVCDWZQBV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using PGG2 as substrate and N,N,N,N-tetramethyl-p-phenylnediamine measured for 25 secs by spectrophotometric analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 370.77, ALogP 3.78, HBA 6, HBD 0, PSA 69.9, QED 0.54
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCN)CC[C@H]2C(=O)N[C@H](C(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@H](CCN)[C@H](NC(=O)[C@H](CC)NC)C(=O)N21)c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: OQPQLXYZHOMQOH-MHAMPDMVSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 1159.48
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNC(=O)CCc1cn(CCOCCOCCOCCNC(=O)[C@@H](NC(=O)[C@@H]3CC[C@@H]4CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N43)c3ccccc3)nn1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: TWKUYHISOYJQCP-ZWKOXOJTSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1274.58
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1Cn1cc(CCC(=O)NCCOCCOCCOCCNC(=O)[C@@H](NC(=O)[C@@H]3CC[C@@H]4CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N43)c3ccccc3)nn1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: JIOIHCZUDRQKGH-WJYXODOSSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1260.55
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)COCC(=O)NCCOCCOCCOCCNC(=O)[C@@H](NC(=O)[C@@H]1CC[C@@H]3CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N31)c1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: RCGXTSRHVHIRFJ-UNOGCABXSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1252.52
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1Cn1cc(CO[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3Cn3nnnc3Sc3ccccc3)nn1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: BRWLIEAAZNQVQL-UQEBNIKJSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of FITC-Smac from human recombinant His-tagged cIAP-1 BIR3 domain (245 to 357 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 1003.25
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cn1nnnc1Sc1ccccc1)[C@H](C)OCC#CC#CCO[C@@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1Cn1nnnc1Sc1ccccc1
InChIKey: CDUYVSXKBIKUNH-HVFHUQRBSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of Smac-1F from human His-tagged XIAP linker BIR2-BIR3 linker (124 to 356 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 969.21, ALogP 1.65, HBA 18, HBD 4, PSA 228.54, QED 0.08
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)c1cn(C[C@H]3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@H]3NC(=O)[C@H](CC)NC)nn1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: OOVNNDCCJVLZJA-KXXHLYPISA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of Smac-1F from human His-tagged XIAP linker BIR2-BIR3 linker (124 to 356 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 1089.36
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)CCc1cn(C[C@H]3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@H]3NC(=O)[C@H](CC)NC)nn1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: DHXSWGJCTJRVIT-NNHPZNLXSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of Smac-1F from human His-tagged XIAP linker BIR2-BIR3 linker (124 to 356 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 1117.41
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)CCCC#CC#CCCCC(=O)NC[C@H]1CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@H]1NC(=O)[C@H](CC)NC)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: NTKJYPNMIIBAMM-OPTSCQQZSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of Smac-1F from human His-tagged XIAP linker BIR2-BIR3 linker (124 to 356 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 1197.54
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)CCCCCCCCC(=O)NC[C@H]1CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@H]1NC(=O)[C@H](CC)NC)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: MVHWJFMQHNGSGI-KGXRNRAMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of Smac-1F from human His-tagged XIAP linker BIR2-BIR3 linker (124 to 356 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 1177.55
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)COCCOCCOCC(=O)NC[C@H]1CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@H]1NC(=O)[C@H](CC)NC)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: CFMWPJBVGNTPJM-IDYWALRYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of Smac-1F from human His-tagged XIAP linker BIR2-BIR3 linker (124 to 356 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 1197.49
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)COCCOCCOCCOCC(=O)NC[C@H]1CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@H]1NC(=O)[C@H](CC)NC)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: VSTXOKRBEZKYQW-KGXRNRAMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of Smac-1F from human His-tagged XIAP linker BIR2-BIR3 linker (124 to 356 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 1241.54
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)CCCCC#CC#CCCCCCC(=O)NC[C@H]1CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@H]1NC(=O)[C@H](CC)NC)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: WZRUVYGITPXVJJ-XQUYRHCNSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of Smac-1F from human His-tagged XIAP linker BIR2-BIR3 linker (124 to 356 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1239.62
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)CCCCc1cn(CCCCc3ccc(CCCCn4cc(CCCCC(=O)NC[C@H]5CC[C@H]6CC[C@@H](C(=O)NC(c7ccccc7)c7ccccc7)N6C(=O)[C@H]5NC(=O)[C@H](CC)NC)nn4)cc3)nn1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: LCPWOFPCQCEDOR-IAXASMDZSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of Smac-1F from human His-tagged XIAP linker BIR2-BIR3 linker (124 to 356 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 1499.96
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)CCNc1c(NCCC(=O)NC[C@H]3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@H]3NC(=O)[C@H](CC)NC)c(=O)c1=O)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: UCEIZVPZTFNUFQ-LAWVXJKHSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of Smac-1F from human His-tagged XIAP linker BIR2-BIR3 linker (124 to 356 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1231.51
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)N[C@@H](c1ccccc1)c1cn(CCCCc2ccc(CCCCn3cc([C@@H](NC(=O)[C@@H]4CC[C@@H]5CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N54)c4ccccc4)nn3)cc2)nn1.O=C(O)C(F)(F)F
InChIKey: XRJMUALTZAVOPH-KEJSZIRXSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of Smac-1F from human His-tagged XIAP linker BIR2-BIR3 linker (124 to 356 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 1181.5
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)N[C@H](C(=O)NCCCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N21)c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: GIEUSSLQQAPQMX-DNCAQJGMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of Smac-1F from human His-tagged XIAP linker BIR2-BIR3 linker (124 to 356 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 1057.35
Compound (SMILES): COC(=O)c1cnc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)n2)cc1N(C)C
InChIKey: WRKXPHVHTUTPIF-LLVKDONJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG overexpressed in HEK cells
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 383.41, ALogP 1.08, HBA 10, HBD 2, PSA 125.29, QED 0.7
Compound (SMILES): COC(=O)c1cnc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)n2)cc1OC
InChIKey: TXUKRZBWWIKFKE-SNVBAGLBSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 370.37, ALogP 1.02, HBA 10, HBD 2, PSA 131.28, QED 0.71
Compound (SMILES): COC(=O)c1cnc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)n2)cc1SC
InChIKey: VRVXHSKCNQPCRZ-SNVBAGLBSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 386.44, ALogP 1.74, HBA 10, HBD 2, PSA 122.05, QED 0.56
Compound (SMILES): CNc1ccnc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)c1
InChIKey: SIMIJFXHWJHJLE-LLVKDONJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 327.39, ALogP 1.86, HBA 8, HBD 2, PSA 98.99, QED 0.79
Compound (SMILES): CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1Cl
InChIKey: JPSOGNSGIGWLIM-SNVBAGLBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG overexpressed in HEK cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 361.84, ALogP 2.51, HBA 8, HBD 2, PSA 98.99, QED 0.78
Compound (SMILES): CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1C(F)(F)F
InChIKey: WQYWYUZPLMKVID-SNVBAGLBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG overexpressed in HEK cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 395.39, ALogP 2.88, HBA 8, HBD 2, PSA 98.99, QED 0.74
Compound (SMILES): CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1C1CC1
InChIKey: CDRJFYVQRUTQKD-GFCCVEGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG overexpressed in HEK cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 367.46, ALogP 2.73, HBA 8, HBD 2, PSA 98.99, QED 0.73
Compound (SMILES): C#Cc1cnc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)cc1NC
InChIKey: XATZAXDLYCUNCE-GFCCVEGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG overexpressed in HEK cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 351.41, ALogP 1.84, HBA 8, HBD 2, PSA 98.99, QED 0.73
Compound (SMILES): CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1C#CC(C)(C)O
InChIKey: DUAIKRSCDYZBNR-CQSZACIVSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 409.49, ALogP 1.98, HBA 9, HBD 3, PSA 119.22, QED 0.59
Compound (SMILES): CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1-c1cccc(F)c1
InChIKey: RZYLYMRBTJYXAO-CQSZACIVSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 421.48, ALogP 3.66, HBA 8, HBD 2, PSA 98.99, QED 0.57
Compound (SMILES): CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1-c1cnn(C)c1
InChIKey: CYGOQLUBSPEPOI-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 407.48, ALogP 2.26, HBA 10, HBD 2, PSA 116.81, QED 0.58