lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)NC(=O)N(Cc1cccc(-c2cc(C(C)(C)C#N)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIKey: QIGAIOOPCCZYDO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human GST-PDE4B
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 540.69, ALogP 6.23, HBA 5, HBD 1, PSA 103.16, QED 0.3
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCOCC3)cc2)c2ccccc2n1
InChIKey: NUVSGXIVCJBRBF-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 449.51, ALogP 3.3, HBA 6, HBD 3, PSA 109.78, QED 0.38
Compound (SMILES): O=C(O)c1ccncc1-c1cccc(NCCNC[C@H](O)c2cccc(Cl)c2)c1
InChIKey: GDTIPNINUYSPCT-NRFANRHFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Activity at human beta-1 adrenergic receptor expressed in CHO cells by stimulation of cAMP production
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 411.89, ALogP 3.84, HBA 5, HBD 4, PSA 94.48, QED 0.4
Compound (SMILES): COc1cc(/C=C/c2ccccc2O)cc(OC)c1
InChIKey: NSIZYZYQIQDNNW-BQYQJAHWSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Antiproliferative activity against human K562 cell line expressing Bcr-Abl
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 256.3, ALogP 3.58, HBA 3, HBD 1, PSA 38.69, QED 0.85
Compound (SMILES): NC(=O)c1c(CO)no[n+]1[O-]
InChIKey: IPHRXVUYWVWSTP-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta2 receptor in guinea pig tracheal rings assessed as myorelaxing activity on carbachol-induced contraction in presence of propranolol
Measurement: EC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 159.1, ALogP -2.1, HBA 5, HBD 2, PSA 116.29, QED 0.48
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C(N)=O)cc3)CC2)c2ccc(C)c(Cl)c2)CC1
InChIKey: ASSJTMUEFHUKMJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 553.15, ALogP 4.68, HBA 4, HBD 1, PSA 86.95, QED 0.49
Compound (SMILES): Cn1c(=O)nc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc21
InChIKey: HLRRHIITKGDLDO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to hERG stably transfected in HEK293 cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 426.9, ALogP 3.39, HBA 7, HBD 1, PSA 68.62, QED 0.69
Compound (SMILES): Cn1c(=O)nc(NC2CCN(Cc3ccc4ncccc4c3)CC2)c2cc(Cl)ccc21
InChIKey: SSWQTWONAQNZGC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to hERG stably transfected in HEK293 cells
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 433.94, ALogP 4.21, HBA 6, HBD 1, PSA 63.05, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C#N)Cc1ccc(C(F)(F)F)cc1
InChIKey: NACLTILEMHZADB-SFTDATJTSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.48, ALogP 4.6, HBA 4, HBD 2, PSA 91.22, QED 0.57
Compound (SMILES): CCCCCCCCc1cccc2c1CC[C@@H](CO)NC(=O)[C@H](C(C)C)N2C
InChIKey: IDVIOLNZWSXZGL-REWPJTCUSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Displacement of [3H]phorbol 12,13-dibutyrate from PKC beta-C1A
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 388.6, ALogP 4.47, HBA 3, HBD 2, PSA 52.57, QED 0.61
Compound (SMILES): O=c1nc(NC2CCN(Cc3ccc4ccccc4c3)CC2)c2cc(Cl)ccc2n1CC(F)(F)F
InChIKey: PHCHRPWAMGPRTQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to hERG stably transfected in HEK293 cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 500.95, ALogP 5.84, HBA 5, HBD 1, PSA 50.16, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C#N)COC(C)(C)C
InChIKey: HTRJYWNEPLFXGA-MSOLQXFVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 389.5, ALogP 3.15, HBA 5, HBD 2, PSA 100.45, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C#N)COCc1ccccc1
InChIKey: BMFYRFFIWZYPGT-YADHBBJMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S
Measurement: IC50 = 969 nM (pChEMBL 6.010000228881836)
Descriptors: MW 423.51, ALogP 3.55, HBA 5, HBD 2, PSA 100.45, QED 0.58
Compound (SMILES): CCOC(=O)C1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
InChIKey: TVFMBJYYWFCDRX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Displacement of [125I]I309 from human CCR8 expressed in L1.2 cells
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 339.44, ALogP 4.25, HBA 4, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCCCC3)cc2)c2ccccc2n1
InChIKey: VRUYZVHIDJWWTM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 447.54, ALogP 4.45, HBA 5, HBD 3, PSA 100.55, QED 0.37
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C(=O)OC(C)(C)C)CC3)cc2)c2ccccc2n1
InChIKey: ISGKPJSIGMKCEK-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 548.64, ALogP 4.52, HBA 7, HBD 3, PSA 130.09, QED 0.29
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CC(C(N)=O)C1
InChIKey: GVCKAAILNIXCRU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MAPK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.86, ALogP 3.09, HBA 6, HBD 2, PSA 93.37, QED 0.64
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](CCCC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YVOYRMXNVINXII-ULSNPNCNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 912.06, ALogP 1.11, HBA 10, HBD 11, PSA 317.03, QED 0.04
Compound (SMILES): Oc1ncnc2cc(-c3ccccc3)sc12
InChIKey: XSAILWORLBSSMS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67526 nM (pChEMBL 4.171000003814697)
Descriptors: MW 228.28, ALogP 3.06, HBA 4, HBD 1, PSA 46.01, QED 0.7
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCNCC3)cc2)c2ccccc2n1
InChIKey: BODLESUVCQEUII-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 448.52, ALogP 2.87, HBA 6, HBD 4, PSA 112.58, QED 0.33
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DWHRPZRXNRDAQF-KCTXSUAESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 946.08, ALogP 1.16, HBA 10, HBD 11, PSA 317.03, QED 0.04
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(CCS(C)(=O)=O)CC3)cc2)c2ccccc2n1
InChIKey: MJYOLQLJRBLLML-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 554.67, ALogP 2.63, HBA 8, HBD 3, PSA 137.93, QED 0.26
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN[C@H](C)C(N)=O
InChIKey: KXECKMQQRGBPLK-SNVBAGLBSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MAPK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.85, ALogP 3.14, HBA 6, HBD 3, PSA 102.16, QED 0.56
Compound (SMILES): O=C(O)c1cccc(-c2ccccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: LVEWBMDPAYFEFT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP450 2C9
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 414.89, ALogP 6.95, HBA 2, HBD 1, PSA 46.53, QED 0.37
Compound (SMILES): O=C(O)c1cccc(-c2ncccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: KDRGQJRCUVUELE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP450 2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 415.88, ALogP 6.35, HBA 3, HBD 1, PSA 59.42, QED 0.4
Compound (SMILES): COc1cc(/C=C/c2cccc(OC)c2O)cc(OC)c1
InChIKey: VWIJWYTVLATTPJ-BQYQJAHWSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Antiproliferative activity against human K562 cell line expressing Bcr-Abl
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 286.33, ALogP 3.59, HBA 4, HBD 1, PSA 47.92, QED 0.85
Compound (SMILES): CC(=C(C#N)C#N)c1ccc2cc(N(C)CCF)ccc2c1
InChIKey: IAVCEBMLYVGBLA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: In Vitro Inhibition Assay: Table 5: Fresh solutions of the test compounds (2.5 mM in DMSO) are diluted in PBS pH7.4, at concentrations between 0.5 nM and 5 μM in the presence of α-syn (200 nM), Aβ1-42 (500 nM) or Tau (200 nM) fibres and ThT 500 nM in a final 2 mL volume. The samples are incubated for 1 h at room temperature (RT) to reach equilibrium. The binding of ThT to α-syn, Aβ1-42 or Tau fibres is measured by fluorescence (excitation: 440 nm, emission: 480 nm). Inhibition of ThT binding by increasing concentrations of each test compound is measured by fluorescence reduction. Due to the partial superposition between the emission spectra of some compounds and ThT, the compounds are also incubated with α-syn, Aβ1-42 or Tau fibers in the absence of ThT. For each concentration, the fluorescence values in the absence of ThT are subtracted from those in the presence of ThT. The results are expressed as a percentage of the maximum fluorescence value of the ThT measured in the absence of a competitor (100% bind).
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 293.35, ALogP 4.07, HBA 3, HBD 0, PSA 50.82, QED 0.8
Compound (SMILES): O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: QJYNZEYHSMRWBK-NIKIMHBISA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of cow milk xanthine oxidase
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 940.68, ALogP 1.69, HBA 26, HBD 15, PSA 444.18, QED 0.05
Compound (SMILES): Oc1ccc(-c2ccccc2-c2cc(O)cc(O)c2)cc1
InChIKey: UGGGRFWZAHTXBI-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Antiproliferative activity against human K562 cell line expressing Bcr-Abl
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 278.31, ALogP 4.14, HBA 3, HBD 3, PSA 60.69, QED 0.66
Compound (SMILES): NC(=O)c1sc(-c2ccc(F)cc2)cc1N
InChIKey: VRUAXQODZDRLMI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 236.27, ALogP 2.24, HBA 3, HBD 2, PSA 69.11, QED 0.84
Compound (SMILES): CCCOn1c2ccc(Cl)cc2c(=O)c2c(C)nn(C)c21
InChIKey: APAXIHMQFUOISM-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TOPK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 305.77, ALogP 2.69, HBA 5, HBD 0, PSA 49.05, QED 0.75
Compound (SMILES): NC(=O)c1sc(-c2ccccc2)cc1N
InChIKey: DYRYDYQWWQHRQE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK alpha
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 218.28, ALogP 2.1, HBA 3, HBD 2, PSA 69.11, QED 0.81
Compound (SMILES): Cn1c(=O)nc(NC2CCN(Cc3ccc4ccccc4c3)CC2)c2cc(Cl)ccc21
InChIKey: QDLQBKBQLRPJEG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to hERG stably transfected in HEK293 cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 432.96, ALogP 4.82, HBA 5, HBD 1, PSA 50.16, QED 0.5
Compound (SMILES): c1ccc(-c2nc(-c3ccccc3)c3nc(C4CCCCC4)nc-3[nH]2)cc1
InChIKey: IGJKVZBNIOTBGI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 354.46, ALogP 5.69, HBA 3, HBD 1, PSA 54.46, QED 0.51
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(CCF)CC3)cc2)c2ccccc2n1
InChIKey: MCNQDQIVWJTIBW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 494.57, ALogP 3.55, HBA 6, HBD 3, PSA 103.79, QED 0.31
Compound (SMILES): CC(=O)N1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1
InChIKey: QRWVORUSUQDRRN-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 490.56, ALogP 3.13, HBA 6, HBD 3, PSA 120.86, QED 0.35
Compound (SMILES): C[C@H]([C@@H](c1ccc2cc(OCC3(C(=O)O)CCCC3)ccc2c1)n1ccnc1)N(C)C
InChIKey: JZBAXRLBKQTQQE-JPYJTQIMSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 421.54, ALogP 4.6, HBA 5, HBD 1, PSA 67.59, QED 0.58
Compound (SMILES): C[C@H]([C@@H](c1ccc2cc(OCC3(C(=O)O)CCCCC3)ccc2c1)n1ccnc1)N(C)C
InChIKey: VZAYORFJMPOFKB-DVECYGJZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 435.57, ALogP 4.99, HBA 5, HBD 1, PSA 67.59, QED 0.54
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: XMLJSDGQSNTHPG-TVUSJDTQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 910.04, ALogP 0.77, HBA 10, HBD 9, PSA 299.45, QED 0.05
Compound (SMILES): CCN(CC)CC(c1ccccc1Cl)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC2NCc3ccccc32)CC1
InChIKey: QLNOYTUKDZUEOD-QYEGGPJFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from cloned human MC4R expressed in HEK293 cells
Measurement: Ki = 107.4 nM (pChEMBL 6.96999979019165)
Descriptors: MW 636.67, ALogP 5.48, HBA 5, HBD 2, PSA 67.92, QED 0.28
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KJQHRGYUFQCLJG-KOPATMAISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 926.09, ALogP 1.45, HBA 10, HBD 10, PSA 308.24, QED 0.04
Compound (SMILES): CCN(CC)CC(c1ccccc1F)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2Cc3ccccc3C(C)(C)N2)CC1
InChIKey: HEILVIDOVAHKRM-QVGGVDQBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alpha-MSH from cloned human MC3R expressed in HEK293 cell
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 648.27, ALogP 5.18, HBA 5, HBD 2, PSA 67.92, QED 0.3
Compound (SMILES): CCC(=O)N1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1
InChIKey: SFSKPKLATIXRLH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 504.59, ALogP 3.52, HBA 6, HBD 3, PSA 120.86, QED 0.32
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCCC1
InChIKey: QAAOTANJKRXNSC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MAPK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.86, ALogP 4.77, HBA 5, HBD 1, PSA 50.28, QED 0.68
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)CC(N)=O
InChIKey: ZKIVCEBHTQSSGM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MAPK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.85, ALogP 3.09, HBA 6, HBD 2, PSA 93.37, QED 0.63
Compound (SMILES): CC(C)(C#N)c1cc(-c2cccc(CN(C(=O)Nc3ccccc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIKey: XOGGQRYYRPKZIC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human GST-PDE4B
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 574.71, ALogP 7.35, HBA 5, HBD 1, PSA 103.16, QED 0.22
Compound (SMILES): CC(C)OC(=O)N(Cc1cccc(-c2cc(C(C)(C)C#N)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIKey: QGELAKDHJSCTHV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human GST-PDE4B
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 541.67, ALogP 6.66, HBA 6, HBD 0, PSA 100.36, QED 0.26
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C(=O)C(C)C)CC3)cc2)c2ccccc2n1
InChIKey: CBKSKDVWCOUHEC-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 518.61, ALogP 3.76, HBA 6, HBD 3, PSA 120.86, QED 0.31
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@H](C)C(N)=O
InChIKey: LIXBPKCPMMFCNP-LLVKDONJSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MAPK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.87, ALogP 3.48, HBA 6, HBD 2, PSA 93.37, QED 0.61
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@@H](C)C(N)=O
InChIKey: LIXBPKCPMMFCNP-NSHDSACASA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MAPK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.87, ALogP 3.48, HBA 6, HBD 2, PSA 93.37, QED 0.61
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1CN
InChIKey: GYDFJIXNQHSXKC-OUFKLWKOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor T94A mutant expressed in COS7 cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 523.34, ALogP 0.62, HBA 9, HBD 4, PSA 140.21, QED 0.35
Compound (SMILES): CC(=O)NC[C@H]1[C@@H](O)[C@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)O[C@@H]1CO
InChIKey: OSENSEKVJGLPRN-MXHNKVEKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor T94E mutant expressed in COS7 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 538.35, ALogP 1.05, HBA 9, HBD 4, PSA 134.42, QED 0.33
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CN1CCC[C@@H]1C(N)=O
InChIKey: VFRFZAHRSWUZQO-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MAPK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.88, ALogP 3.62, HBA 6, HBD 2, PSA 93.37, QED 0.62
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CN1CCC[C@H]1C(N)=O
InChIKey: VFRFZAHRSWUZQO-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MAPK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.88, ALogP 3.62, HBA 6, HBD 2, PSA 93.37, QED 0.62
Compound (SMILES): O=c1cc(NC2CCN(Cc3ccc4ccccc4c3)CC2)c2cc(Cl)ccc2n1Cc1ccccn1
InChIKey: SHCFFLWIRMAQPN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to hERG stably transfected in HEK293 cells
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 509.05, ALogP 6.33, HBA 5, HBD 1, PSA 50.16, QED 0.29
Compound (SMILES): CNC(=O)[C@@H](C)N(C)Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC
InChIKey: QWNVYGCSKJLQIT-GFCCVEGCSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MAPK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.9, ALogP 3.74, HBA 6, HBD 2, PSA 79.38, QED 0.59
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCC[C@H]1C(N)=O
InChIKey: SAERMKUGKADQHG-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MAPK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.88, ALogP 3.62, HBA 6, HBD 2, PSA 93.37, QED 0.62
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCC1C(N)=O
InChIKey: JUVXXGGZNUXNLD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MAPK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.86, ALogP 3.23, HBA 6, HBD 2, PSA 93.37, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CC(C)C
InChIKey: TYFTWYMXUWCOOB-YICLCXKGSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of post glutamyl peptide hydrolase-like proteasome activity of human 20S proteasome
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 618.77, ALogP 3.17, HBA 8, HBD 4, PSA 169, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: BPMUAMQLCMLJFZ-WEBJDVROSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 686.87, ALogP 3.62, HBA 8, HBD 4, PSA 169, QED 0.17
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: XMLJSDGQSNTHPG-WYLSNLDWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8(SO3) from human CCK2 receptor expressed in HEK293 cells
Measurement: IC50 = 0.2188 nM (pChEMBL 9.65999984741211)
Descriptors: MW 910.04, ALogP 0.77, HBA 10, HBD 9, PSA 299.45, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: WUQZWLVEKPBGGU-WXIXLNPNSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 578.78, ALogP 2.25, HBA 6, HBD 4, PSA 150.54, QED 0.24
Compound (SMILES): O=C(OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: QJYNZEYHSMRWBK-QWDWZKMOSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Fluorometric Plate Assay: To determine the efficacy of various synthesized PAI-1 inhibitor compounds, a fluorometric plate assay was carried out to measure the half maximal inhibitory concentration (IC50) of these compounds on recombinant active human PAI-1 in vitro. An IC50 is a measure of the effectiveness of a compound in inhibiting biological or biochemical function. Stated another way, IC50 represents the concentration of a drug that is required for 50% inhibition in vitro. The IC50 of various compounds was measured using a fluorometric plate assay as set out below, and the results are shown in Table 3.Recombinant active human PAI-1 (Molecular Innovations) (final 1 nM) was incubated for 15 min at 23 C. with increasing concentrations of each compound in 100 mM NaCl, 40 mM HEPES, 0.005% Tween-20, 10% DMSO, pH 7.8. Alternately, the assay has been carried out using low concentrations of DMSO (about 0.1% DMSO or less) in the buffer. In various aspects, the invention does not require a solvent, like DMSO.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 940.68, ALogP 1.69, HBA 26, HBD 15, PSA 444.18, QED 0.05
Compound (SMILES): CC(C)NC(=O)N(Cc1cc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)ccc1Cl)c1ccc(S(C)(=O)=O)cc1
InChIKey: UJFNOAVXTSKOEP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human GST-PDE4B
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 628.22, ALogP 6.36, HBA 6, HBD 1, PSA 113.51, QED 0.24
Compound (SMILES): CC(C)(c1cc(-c2cccc(NC(=O)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: HGDWTVWVCTUICT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of human GST-PDE4C
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 522.65, ALogP 4.84, HBA 6, HBD 1, PSA 110.27, QED 0.39
Compound (SMILES): CC(C)(c1cc(-c2cccc(C(=O)Nc3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: OBKIBWWNAYXLEM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human GST-PDE4B
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 522.65, ALogP 4.84, HBA 6, HBD 1, PSA 110.27, QED 0.39
Compound (SMILES): NC(=O)c1c[nH]c2ccccc12
InChIKey: LSGKMZLPZFPAIN-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 160.18, ALogP 1.27, HBA 1, HBD 2, PSA 58.88, QED 0.65
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCC[C@@H]1C(N)=O
InChIKey: SAERMKUGKADQHG-QGZVFWFLSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MAPK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.88, ALogP 3.62, HBA 6, HBD 2, PSA 93.37, QED 0.62
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1C[C@H](OC)C[C@@H]1C(N)=O
InChIKey: YFQAPABPZZSLEM-FZKQIMNGSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MAPK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.91, ALogP 3.25, HBA 7, HBD 2, PSA 102.6, QED 0.56
Compound (SMILES): CC(C)NC(=O)N(Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIKey: RKHSMIVCRGVSAI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human GST-PDE4B
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 593.77, ALogP 5.71, HBA 6, HBD 1, PSA 113.51, QED 0.28
Compound (SMILES): CCN(CC)CC(c1ccccc1F)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: PUBNSQFRKLLQSF-NWBPNMJXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alpha-MSH from cloned human MC3R expressed in HEK293 cell
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 620.21, ALogP 4.45, HBA 5, HBD 2, PSA 67.92, QED 0.33
Compound (SMILES): O=C(O)c1cccc(-n2cccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: SMRMPFQENVWDPO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP450 2C9
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 403.87, ALogP 6.07, HBA 3, HBD 1, PSA 51.46, QED 0.42
Compound (SMILES): COc1ccc2c(c1)c(NC1CCN(Cc3ccc4c(c3)OCO4)CC1)cc(=O)n2C
InChIKey: BWWACMBLBNGFJZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to hERG stably transfected in HEK293 cells
Measurement: Ki = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 421.5, ALogP 3.35, HBA 7, HBD 1, PSA 64.96, QED 0.68
Compound (SMILES): Cn1c(=O)cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(OC(F)F)ccc21
InChIKey: LZVOCVBJCLTFOL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to hERG stably transfected in HEK293 cells
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 457.48, ALogP 3.95, HBA 7, HBD 1, PSA 64.96, QED 0.61
Compound (SMILES): CC(C)c1nc2[nH]c(-c3ccccc3)nc(-c3ccccc3)c-2n1
InChIKey: WOKKQPCDRVUEPM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 314.39, ALogP 4.76, HBA 3, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): O=c1nc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2n1CC(F)(F)F
InChIKey: AIVCREQIHBXHNV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to hERG stably transfected in HEK293 cells
Measurement: Ki = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 494.9, ALogP 4.42, HBA 7, HBD 1, PSA 68.62, QED 0.57
Compound (SMILES): CCCCCn1c(=O)nc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc21
InChIKey: VMFNUQHBZCMQRZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to hERG stably transfected in HEK293 cells
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 483.01, ALogP 5.05, HBA 7, HBD 1, PSA 68.62, QED 0.45
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KJQHRGYUFQCLJG-ACEPAJJMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 926.09, ALogP 1.45, HBA 10, HBD 10, PSA 308.24, QED 0.04
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LTNSZIYAGMZDDY-QMXRFRSXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 869.98, ALogP -0.06, HBA 10, HBD 11, PSA 317.03, QED 0.04
Compound (SMILES): CC(c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)N(C(=O)c1ccc(C(C)(C)O)cc1)c1ccc(S(C)(=O)=O)cc1
InChIKey: DAHVRHNHMXYVKR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human GST-PDE4B
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 684.88, ALogP 7.22, HBA 7, HBD 1, PSA 121.71, QED 0.17
Compound (SMILES): CC(c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)N(C(=O)c1cccnc1)c1ccc(S(C)(=O)=O)cc1
InChIKey: QIESARUEQVCDIR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human GST-PDE4B
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 627.79, ALogP 6.39, HBA 7, HBD 0, PSA 114.37, QED 0.2
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C)CC3)cc2)c2ccccc2n1
InChIKey: YVFLHFYMDLEMFY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 462.55, ALogP 3.21, HBA 6, HBD 3, PSA 103.79, QED 0.37
Compound (SMILES): CCN1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1
InChIKey: RBUVXLALMRWKQA-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 476.58, ALogP 3.6, HBA 6, HBD 3, PSA 103.79, QED 0.34
Compound (SMILES): Cn1c(=O)cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(OC(F)(F)F)ccc21
InChIKey: FQKQTHDSMSDWPI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to hERG stably transfected in HEK293 cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 475.47, ALogP 4.24, HBA 7, HBD 1, PSA 64.96, QED 0.6
Compound (SMILES): O=c1cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2n1Cc1ccccc1
InChIKey: JFKJLEGVSYQSFA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to hERG stably transfected in HEK293 cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 502.01, ALogP 5.51, HBA 6, HBD 1, PSA 55.73, QED 0.38
Compound (SMILES): CCCN1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1
InChIKey: ADROOOBIKREWPX-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 490.6, ALogP 3.99, HBA 6, HBD 3, PSA 103.79, QED 0.31
Compound (SMILES): O=c1cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2n1Cc1ccncc1
InChIKey: RMXXLBXAQDDMHW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to hERG stably transfected in HEK293 cells
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 503, ALogP 4.9, HBA 7, HBD 1, PSA 68.62, QED 0.4
Compound (SMILES): c1ccc(-c2nc(-c3ccccc3)c3nc(C4CCCC4)nc-3[nH]2)cc1
InChIKey: NDJOQVVSPLVIDN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 340.43, ALogP 5.3, HBA 3, HBD 1, PSA 54.46, QED 0.55
Compound (SMILES): CCS(=O)(=O)CCN1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1
InChIKey: CTANAKVMPKAIQD-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 568.7, ALogP 3.02, HBA 8, HBD 3, PSA 137.93, QED 0.24
Compound (SMILES): CC(C)(c1cc(-c2cccc(C(N)=O)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: UTBNQNSSWODNLN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of human GST-PDE4C
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 368.46, ALogP 3.28, HBA 4, HBD 1, PSA 90.12, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1)[C@@H](C)O
InChIKey: DOGIDQKFVLKMLQ-JTHVHQAWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 554.73, ALogP 1.16, HBA 7, HBD 4, PSA 157.44, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)CN1CCN(c2ccncc2)CC1)C(=O)N[C@H](C#N)COCc1ccccc1
InChIKey: UZCUBOSCRIAKSH-NOZRDPDXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 492.62, ALogP 1.96, HBA 7, HBD 2, PSA 110.59, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)C(=O)N[C@H](C#N)COCc1ccccc1
InChIKey: AMJZLJJCJXONIE-GGAORHGYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 486.01, ALogP 4.25, HBA 5, HBD 2, PSA 100.45, QED 0.47
Compound (SMILES): COc1cc(/C=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(OC)c1
InChIKey: MPUREFBGFHHVBA-MDZDMXLPSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Antiproliferative activity against human K562 cell line expressing Bcr-Abl
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.52, ALogP 6.17, HBA 3, HBD 1, PSA 38.69, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)C(C)(C)Nc1ccc(Cl)cc1)C(=O)N[C@H](C#N)COCc1ccccc1
InChIKey: FNBOJIGEVFOKBR-PKTZIBPZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 485.03, ALogP 4.29, HBA 5, HBD 3, PSA 103.25, QED 0.42
Compound (SMILES): Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cccc(C(=O)O)c1
InChIKey: CTWMOHWXXKFQHS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP450 2C9
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 417.89, ALogP 6.38, HBA 3, HBD 1, PSA 51.46, QED 0.4
Compound (SMILES): Cc1nn(C)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: AYKGPCNWPACUQV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 263.68, ALogP 2.09, HBA 5, HBD 1, PSA 60.05, QED 0.63
Compound (SMILES): Cn1nc(C(F)(F)F)c2c(=O)c3cc(Cl)ccc3n(O)c21
InChIKey: PAMZHNHIZCTSRT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 317.65, ALogP 2.8, HBA 5, HBD 1, PSA 60.05, QED 0.65
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DWHRPZRXNRDAQF-GEQJWKGNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 946.08, ALogP 1.16, HBA 10, HBD 11, PSA 317.03, QED 0.04
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)ccc1N
InChIKey: KLDLPUIJJYDCEE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human recombinant FLAG-IKKepsilon by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 212.25, ALogP 2.03, HBA 2, HBD 2, PSA 69.11, QED 0.75
Compound (SMILES): NC(=O)c1nc(-c2ccccc2)oc1N
InChIKey: UPWLRKVVLBSIPK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 203.2, ALogP 1.02, HBA 4, HBD 2, PSA 95.14, QED 0.76
Compound (SMILES): O=c1nc(NC2CC3CCC(C2)N3Cc2ccc3c(c2)OCO3)c2cc(Cl)ccc2n1CC(F)(F)F
InChIKey: TUISOQBOQRFWFJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to hERG stably transfected in HEK293 cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 520.94, ALogP 4.95, HBA 7, HBD 1, PSA 68.62, QED 0.51
Compound (SMILES): Cn1c(=O)nc(NC2CC3CCC(C2)N3Cc2ccc3c(c2)OCO3)c2cc(Cl)ccc21
InChIKey: HKBQLXYNZOLAHS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of MCH-mediated calcium release in whole IMR32 cells by FLIPR
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 452.94, ALogP 3.92, HBA 7, HBD 1, PSA 68.62, QED 0.65
Compound (SMILES): Cc1ccc(C[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)cc1
InChIKey: SZJOQLQJTCUDJZ-VXKWHMMOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.51, ALogP 3.89, HBA 4, HBD 2, PSA 91.22, QED 0.66
Compound (SMILES): COC[C@H](C)Oc1cc(O[C@@H](C)Cc2ccccc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: OCBMECSFDVUYQN-ROUUACIJSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH by spectrometry
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 464.52, ALogP 4.46, HBA 6, HBD 2, PSA 106.98, QED 0.43
Compound (SMILES): COc1cc(OC)cc(-c2ccc(-c3ccc(O)cc3)cc2)c1
InChIKey: YFHSVEFGWHOYPM-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Antiproliferative activity against human K562 cell line expressing Bcr-Abl
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 306.36, ALogP 4.74, HBA 3, HBD 1, PSA 38.69, QED 0.76
Compound (SMILES): COc1ccc(-c2ccc(-c3cc(OC)cc(OC)c3)cc2)cc1
InChIKey: LKYITMGXEDSCKV-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Antiproliferative activity against human K562 cell line expressing Bcr-Abl
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.39, ALogP 5.05, HBA 3, HBD 0, PSA 27.69, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@H](C#N)COCc1ccccc1
InChIKey: DZMBJKYEIMVZSF-IRLDBZIGSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 432.52, ALogP 3.54, HBA 4, HBD 3, PSA 107.01, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2n1C)C(=O)N[C@H](C#N)COCc1ccccc1
InChIKey: ASGHMQMKSKMSAX-YADHBBJMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 446.55, ALogP 3.55, HBA 5, HBD 2, PSA 96.15, QED 0.5
Compound (SMILES): CCN(CC)CC(c1ccccc1F)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC2(C)NCc3ccccc32)CC1
InChIKey: XEJWRNRUPWQYOB-AIZFUAJFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alpha-MSH from cloned human MC3R expressed in HEK293 cell
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 634.24, ALogP 5.14, HBA 5, HBD 2, PSA 67.92, QED 0.29
Compound (SMILES): CC(C)(c1cc(-c2cccc(C(=O)Nc3ccccc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: APHANYYADPNRCL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human GST-PDE4B
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 444.56, ALogP 5.43, HBA 4, HBD 1, PSA 76.13, QED 0.45
Compound (SMILES): CC(C)NC(=O)N(Cc1cc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)ccc1F)c1ccc(S(C)(=O)=O)cc1
InChIKey: XPEZNWWCRUWHBE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human GST-PDE4B
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 611.76, ALogP 5.85, HBA 6, HBD 1, PSA 113.51, QED 0.27
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)c1cc(Cl)ccc1n2O
InChIKey: NLNVCPSZHKGGDI-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 325.76, ALogP 3.54, HBA 5, HBD 1, PSA 60.05, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)CN1CCC(c2ccccc2)CC1)C(=O)N[C@H](C#N)COCc1ccccc1
InChIKey: IVVYCBBKQYBPIG-SXOMAYOGSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 490.65, ALogP 3.62, HBA 5, HBD 2, PSA 94.46, QED 0.47
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: FJVIXLDHHTWOCN-MHZLTWQESA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human cloned CLR/RAMP1 receptor expressed in E10 cells measured as inhibition of CGRP-mediated cAMP production
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 590.61, ALogP 4.98, HBA 4, HBD 2, PSA 97.35, QED 0.45
Compound (SMILES): NC(=O)c1sc2ncccc2c1N
InChIKey: XZIZYTUIRQMBPN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 193.23, ALogP 0.98, HBA 4, HBD 2, PSA 82, QED 0.71
Compound (SMILES): Cc1cc(C)c2c(N)c(C(N)=O)sc2n1
InChIKey: SDMLKCQDZJOSDN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 221.28, ALogP 1.59, HBA 4, HBD 2, PSA 82, QED 0.77
Compound (SMILES): O=C(O)c1cccc(-n2cncc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: PGBMWNVGYFSLII-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP450 2C9
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 404.85, ALogP 5.47, HBA 4, HBD 1, PSA 64.35, QED 0.46
Compound (SMILES): O=C(O)c1cccc(-c2ccncc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: WSTSJUHYFOKDQM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP450 2C9
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 415.88, ALogP 6.35, HBA 3, HBD 1, PSA 59.42, QED 0.4
Compound (SMILES): COc1cc(/C=C/c2cc(Cl)ccc2O)cc(OC)c1
InChIKey: WGJAHEFNOWPDEC-ONEGZZNKSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Antiproliferative activity against human K562 cell line expressing Bcr-Abl
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.75, ALogP 4.23, HBA 3, HBD 1, PSA 38.69, QED 0.86
Compound (SMILES): COc1cc(/C=C/c2cc(OC)c(O)c(OC)c2)cc(OC)c1
InChIKey: NWBPDRBOIZARAC-AATRIKPKSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Antiproliferative activity against human K562 cell line expressing Bcr-Abl
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 316.35, ALogP 3.6, HBA 5, HBD 1, PSA 57.15, QED 0.83