lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2ccccc2nc1-c1ccccc1
InChIKey: BUYMQKLWDAVPNE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Binding affinity to human PDE10A catalytic domain expressed in Escherichia coli BL21-Gold(DE3) after 15 mins by SPR inhibition in solution assay
Measurement: Kd = 424000 nM (pChEMBL 3.369999885559082)
Descriptors: MW 219.29, ALogP 4.21, HBA 1, HBD 0, PSA 12.89, QED 0.6
Compound (SMILES): O=C(O)c1c(O)c(-c2c[nH]c3ccccc23)nc2ccccc12
InChIKey: YGEYRAADRXSBCR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Binding affinity to human PDE10A catalytic domain expressed in Escherichia coli BL21-Gold(DE3) after 15 mins by SPR inhibition in solution assay
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 304.3, ALogP 3.79, HBA 3, HBD 3, PSA 86.21, QED 0.53
Compound (SMILES): NC(=O)CNc1nc(-c2ccc(Cl)cc2)nc2ccccc12
InChIKey: HOPSAPSAALABLK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Binding affinity to human PDE10A catalytic domain expressed in Escherichia coli BL21-Gold(DE3) after 15 mins by SPR inhibition in solution assay
Measurement: Kd = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 312.76, ALogP 2.85, HBA 4, HBD 2, PSA 80.9, QED 0.78
Compound (SMILES): Nc1ccc2[nH]c(-c3ccc(Cl)cc3)cc(=O)c2c1
InChIKey: QMKNCSGTEQBLFL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Binding affinity to human PDE10A catalytic domain expressed in Escherichia coli BL21-Gold(DE3) after 15 mins by SPR inhibition in solution assay
Measurement: Kd = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 270.72, ALogP 3.43, HBA 2, HBD 2, PSA 58.88, QED 0.67
Compound (SMILES): CCC(=O)Nc1ccc2nc(-c3ccccc3)cc(O)c2c1
InChIKey: GZIUQIVOZIEPMD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Binding affinity to human PDE10A catalytic domain expressed in Escherichia coli BL21-Gold(DE3) after 15 mins by SPR inhibition in solution assay
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.34, ALogP 3.96, HBA 3, HBD 2, PSA 62.22, QED 0.77
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCO3)[nH]c2ccccc12
InChIKey: XZLHQSQFBBOXIY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Binding affinity to human PDE10A catalytic domain expressed in Escherichia coli BL21-Gold(DE3) after 15 mins by SPR inhibition in solution assay
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 265.27, ALogP 2.92, HBA 3, HBD 1, PSA 51.32, QED 0.74
Compound (SMILES): Cc1nc2ccccc2c(C(=O)O)c1C
InChIKey: HBLZFANAJAJVRQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Binding affinity to human PDE10A catalytic domain expressed in Escherichia coli BL21-Gold(DE3) after 15 mins by SPR inhibition in solution assay
Measurement: Kd = 505000 nM (pChEMBL 3.299999952316284)
Descriptors: MW 201.22, ALogP 2.55, HBA 2, HBD 1, PSA 50.19, QED 0.77
Compound (SMILES): CN(C)Cc1c(-c2ccccc2)[nH]c2ccc(Cl)cc2c1=O
InChIKey: WJKFJLKNXBRDQI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Binding affinity to human PDE10A catalytic domain expressed in Escherichia coli BL21-Gold(DE3) after 15 mins by SPR inhibition in solution assay
Measurement: Kd = 102000 nM (pChEMBL 3.990000009536743)
Descriptors: MW 312.8, ALogP 3.91, HBA 2, HBD 1, PSA 36.1, QED 0.8
Compound (SMILES): Cc1noc(C)c1-c1cc(O)cc(C(O)c2ccccc2)c1
InChIKey: FEQUIPXIENTMJN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells preincubated for 30 mins followed by H4KAc4 peptide substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 295.34, ALogP 3.75, HBA 4, HBD 2, PSA 66.49, QED 0.77
Compound (SMILES): COc1cc(-c2c(C)noc2C)cc(C(O)c2ccccc2)c1
InChIKey: IRLYXIDQTLSACW-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to CREBBP bromodomain (unknown origin) using H3K56Ac peptide by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.37, ALogP 4.05, HBA 4, HBD 1, PSA 55.49, QED 0.79
Compound (SMILES): COCCOc1cc(-c2c(C)noc2C)cc(C(O)c2ccccc2)c1
InChIKey: ZYSXDENDCMWKPK-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to CREBBP bromodomain (unknown origin) using H3K56Ac peptide by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 353.42, ALogP 4.07, HBA 5, HBD 1, PSA 64.72, QED 0.65
Compound (SMILES): Cc1noc(C)c1-c1cc(OCCO)cc(C(O)c2ccccc2)c1
InChIKey: VQOCJLDTMVDROS-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to CREBBP bromodomain (unknown origin) using H3K56Ac peptide by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 339.39, ALogP 3.41, HBA 5, HBD 2, PSA 75.72, QED 0.72
Compound (SMILES): Cc1noc(C)c1-c1cc(O)cc(C(=O)c2ccccc2)c1
InChIKey: LLCUDNVKDVHKCZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 bromodomain 1 using H4Ac4 peptide by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 293.32, ALogP 3.9, HBA 4, HBD 1, PSA 63.33, QED 0.74
Compound (SMILES): Cc1noc(C)c1-c1cc(O)cc([C@H](O)c2ccccc2)c1
InChIKey: FEQUIPXIENTMJN-GOSISDBHSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to CREBBP bromodomain (unknown origin) using H3K56Ac peptide by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 295.34, ALogP 3.75, HBA 4, HBD 2, PSA 66.49, QED 0.77
Compound (SMILES): CCOc1cc(-c2c(C)noc2C)cc(C(O)c2cccc(Cl)c2)c1
InChIKey: MQGBOKFUDGFFAB-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to CREBBP bromodomain (unknown origin) using H3K56Ac peptide by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 357.84, ALogP 5.09, HBA 4, HBD 1, PSA 55.49, QED 0.69
Compound (SMILES): CCOc1cc(-c2c(C)noc2C)cc(C(O)c2cccc(F)c2)c1
InChIKey: NJLYYCZSPVZXGR-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to CREBBP bromodomain (unknown origin) using H3K56Ac peptide by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 341.38, ALogP 4.58, HBA 4, HBD 1, PSA 55.49, QED 0.74
Compound (SMILES): CCOc1cc(-c2c(C)noc2C)cc(C(O)c2ccc(Cl)cc2)c1
InChIKey: XTVVTHPHTBWLMF-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to CREBBP bromodomain (unknown origin) using H3K56Ac peptide by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 357.84, ALogP 5.09, HBA 4, HBD 1, PSA 55.49, QED 0.69
Compound (SMILES): CCOc1cc(-c2c(C)noc2C)cc(C(O)c2ccc(F)cc2)c1
InChIKey: NCTNOXNXLUNROT-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to CREBBP bromodomain (unknown origin) using H3K56Ac peptide by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 341.38, ALogP 4.58, HBA 4, HBD 1, PSA 55.49, QED 0.74
Compound (SMILES): CCOc1cc(-c2c(C)noc2C)cc(C(O)c2ccccc2)c1
InChIKey: YJOGWEAGBDOZON-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to CREBBP bromodomain (unknown origin) using H3K56Ac peptide by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 323.39, ALogP 4.44, HBA 4, HBD 1, PSA 55.49, QED 0.75
Compound (SMILES): CC(=O)Oc1cc(-c2c(C)noc2C)cc(C(O)c2ccccc2)c1
InChIKey: BLNKHZBHJDYSGF-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to CREBBP bromodomain (unknown origin) using H3K56Ac peptide by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 337.38, ALogP 3.97, HBA 5, HBD 1, PSA 72.56, QED 0.58
Compound (SMILES): Cc1noc(C)c1-c1cc(O)cc([C@@H](O)c2ccccc2)c1
InChIKey: FEQUIPXIENTMJN-SFHVURJKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human N-His-tagged BRD4 bromodomain 1 by surface plasmon resonance analysis
Measurement: Kd = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 295.34, ALogP 3.75, HBA 4, HBD 2, PSA 66.49, QED 0.77
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncn(Cc3ccc(C#N)cc3)c2c1
InChIKey: MLWRFWIMTXIJLC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain-1 (unknown origin) by AlphaScreen assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 328.38, ALogP 4.23, HBA 5, HBD 0, PSA 67.64, QED 0.56
Compound (SMILES): FC(F)(F)c1ccnc(N2CCNCC2)c1
InChIKey: GRKRSFCFKGOSNB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]dihydroalprenolol from human wild type beta1 adrenergic receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 231.22, ALogP 1.51, HBA 3, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): FC(F)(F)c1ccnc(N2CCNCC2)n1
InChIKey: WBJVPAABGFBMJQ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]dihydroalprenolol from human wild type beta1 adrenergic receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 232.21, ALogP 0.91, HBA 4, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): Clc1cc(Cl)cc(N2CCNCC2)c1
InChIKey: LISGMSBYRAXPJH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from recombinant muscarinic M4 receptor (unknown origin) expressed in CHOK1 cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 231.13, ALogP 2.4, HBA 2, HBD 1, PSA 15.27, QED 0.8
Compound (SMILES): Clc1ccc(N2CCNCC2)cc1Cl
InChIKey: PXFJLKKZSWWVRX-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]dihydroalprenolol from human wild type beta1 adrenergic receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 231.13, ALogP 2.4, HBA 2, HBD 1, PSA 15.27, QED 0.8
Compound (SMILES): Cc1ccc(N2CCNCC2)cc1C
InChIKey: SFLNVAVCCYTHCQ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]dihydroalprenolol from human wild type beta1 adrenergic receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 190.29, ALogP 1.71, HBA 2, HBD 1, PSA 15.27, QED 0.73
Compound (SMILES): Cc1cccc(N2CCNCC2)c1C
InChIKey: LIKXJDINUMWKQA-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]dihydroalprenolol from human wild type beta1 adrenergic receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 190.29, ALogP 1.71, HBA 2, HBD 1, PSA 15.27, QED 0.73
Compound (SMILES): FC(F)(F)c1cc(N2CCNCC2)cc(C(F)(F)F)c1
InChIKey: KBJABLNQZCSKGE-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]dihydroalprenolol from human wild type beta1 adrenergic receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 298.23, ALogP 3.13, HBA 2, HBD 1, PSA 15.27, QED 0.8
Compound (SMILES): COc1cc(OC)cc(N2CCNCC2)c1
InChIKey: COWMQOCYJSUFSB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]dihydroalprenolol from human wild type beta1 adrenergic receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 222.29, ALogP 1.11, HBA 4, HBD 1, PSA 33.73, QED 0.83
Compound (SMILES): c1csc(-c2cccc3ccc(N4CCNCC4)nc23)c1
InChIKey: SLYWAVTYQHNNRI-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]dihydroalprenolol from human wild type beta1 adrenergic receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 295.41, ALogP 3.37, HBA 4, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): Cc1cc(N2CCNCC2)c2ccccc2n1
InChIKey: XYBLCORUTWKJOI-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]dihydroalprenolol from human wild type beta1 adrenergic receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 227.31, ALogP 1.95, HBA 3, HBD 1, PSA 28.16, QED 0.81
Compound (SMILES): CSc1nc(N2CCNCC2)c2sc3c(c2n1)CCCC3
InChIKey: CYTGUIYGDYGBIQ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]dihydroalprenolol from human wild type beta1 adrenergic receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 320.49, ALogP 2.7, HBA 6, HBD 1, PSA 41.05, QED 0.68
Compound (SMILES): Cc1nc(N2CCNCC2)c2c3c(sc2n1)CC(C)CC3
InChIKey: SVALUENWPLKUMZ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]dihydroalprenolol from human wild type beta1 adrenergic receptor expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 302.45, ALogP 2.53, HBA 5, HBD 1, PSA 41.05, QED 0.88
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)C(C)C)[C@@H](C)O)C(C)C
InChIKey: PEWZYMBFKWLSRY-DTOYZPSDSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Binding affinity to synthetic peptide mimicking HER2 subdomain 4 (unknown origin) by fluorescence spectroscopic analysis
Measurement: Kd = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 1044.13
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: PSHVUWQDKQSMKD-IGTKGKTRSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Binding affinity to synthetic peptide mimicking HER2 subdomain 4 (unknown origin) by fluorescence spectroscopic analysis
Measurement: Kd = 174.1 nM (pChEMBL 6.760000228881836)
Descriptors: MW 1420.57
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: GQMDREREILAIQL-FFGXGXRESA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Binding affinity to synthetic peptide mimicking HER2 subdomain 4 (unknown origin) by fluorescence spectroscopic analysis
Measurement: Kd = 446.2 nM (pChEMBL 6.349999904632568)
Descriptors: MW 1515.7
Compound (SMILES): c1ccc2c(c1)c1c(n2Cc2ccc(Cn3c4c(c5ccccc53)CCC4)cc2)CCC1
InChIKey: BNHWRSBSILXSEH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate after 3 mins by spectrophotometric analysis
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 416.57, ALogP 6.67, HBA 2, HBD 0, PSA 9.86, QED 0.31
Compound (SMILES): c1ccc2c(c1)c1c(n2Cc2ccc(Cn3c4c(c5ccccc53)CCCC4)cc2)CCCC1
InChIKey: CNHPXUMQURIPRN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate after 3 mins by spectrophotometric analysis
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 444.62, ALogP 7.45, HBA 2, HBD 0, PSA 9.86, QED 0.27
Compound (SMILES): c1ccc2c(c1)c1c(n2Cc2ccc(Cn3c4c(c5ccccc53)CCCCC4)cc2)CCCCC1
InChIKey: BSLXQBLJOATMCG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate after 3 mins by spectrophotometric analysis
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 472.68, ALogP 8.23, HBA 2, HBD 0, PSA 9.86, QED 0.23
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(Cl)cc3)CC2)CC1
InChIKey: PEFXHWPKZZFRAK-QUCCMNQESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 532.45, ALogP 3.64, HBA 5, HBD 1, PSA 107.34, QED 0.61
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(Br)cc3)CC2)CC1
InChIKey: QSXYSASUDCLWJZ-QUCCMNQESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 576.9, ALogP 3.75, HBA 5, HBD 1, PSA 107.34, QED 0.56
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(I)cc3)CC2)CC1
InChIKey: LZMAJHHQCOIDMA-QUCCMNQESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 623.9, ALogP 3.59, HBA 5, HBD 1, PSA 107.34, QED 0.5
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(Cl)cc3F)CC2)CC1
InChIKey: QVGYSJCNSFMHHA-UZLBHIALSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 550.44, ALogP 3.78, HBA 5, HBD 1, PSA 107.34, QED 0.59
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(Br)cc3F)CC2)CC1
InChIKey: WEONHJMJFWYVHT-UZLBHIALSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 594.89, ALogP 3.89, HBA 5, HBD 1, PSA 107.34, QED 0.55
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(I)cc3F)CC2)CC1
InChIKey: NLFFQMNSKGRRRW-UZLBHIALSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 641.89, ALogP 3.73, HBA 5, HBD 1, PSA 107.34, QED 0.48
Compound (SMILES): O=C(NOCCO)c1ccc(F)c(F)c1Nc1ccc(Cl)cc1F
InChIKey: PUJBAKCTNFPEDJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 360.72, ALogP 3.15, HBA 4, HBD 3, PSA 70.59, QED 0.55
Compound (SMILES): O=C(NOCCO)c1ccc(F)c(F)c1Nc1ccc(Br)cc1F
InChIKey: CURXCMQCYWQMMR-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 405.17, ALogP 3.26, HBA 4, HBD 3, PSA 70.59, QED 0.51
Compound (SMILES): CCc1ccc2ccc(=O)oc2c1C(C)=O
InChIKey: IDRJSKMKXYHQDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 216.24, ALogP 2.56, HBA 3, HBD 0, PSA 47.28, QED 0.57
Compound (SMILES): CCCc1ccc2ccc(=O)oc2c1C(C)=O
InChIKey: USPPBJJLPVMWRA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 230.26, ALogP 2.95, HBA 3, HBD 0, PSA 47.28, QED 0.6
Compound (SMILES): C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc2nn3c(c2c1)OCc1cc(Cl)ccc1-3)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: RFMBNSKASMXQKA-IKFDLPIHSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of sPLA2-IIA (unknown origin)-integrin alphaVbeta3 interaction in human K562 cells pretreated for 30 mins to immobilized sPLA2 before adding cells by phosphatase assay
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 1108.61
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)c1cc(-c2sc(NC(=O)c3ccccc3)nc2C)n[nH]1)C(=O)O
InChIKey: UYWDJZOARTZSAE-SCVYSYFFSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of sPLA2-IIA (unknown origin)-integrin alphaVbeta3 interaction in human K562 cells pretreated for 30 mins to immobilized sPLA2 before adding cells by phosphatase assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 813.89, ALogP 3, HBA 10, HBD 9, PSA 277.46, QED 0.06
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)sc1-c1cc(C(=O)NCC(=O)N[C@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)O)[nH]n1
InChIKey: NRNWXFVQQFEKGP-KTDPBYDISA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of sPLA2-IIA (unknown origin)-integrin alphaVbeta3 interaction in human K562 cells pretreated for 30 mins to immobilized sPLA2 before adding cells by phosphatase assay
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 943.91, ALogP -3.35, HBA 15, HBD 15, PSA 456.37, QED 0.02
Compound (SMILES): O=[N+]([O-])CBr
InChIKey: DNPRVXJGNANVCZ-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of Escherichia coli MurA C115D mutant expressed in Escherichia coli BL21(lambdaDE3) using UNAG and PEP as substrate incubated for 10 mins prior to PEP addition measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 139.94, ALogP 0.62, HBA 2, HBD 0, PSA 43.14, QED 0.23
Compound (SMILES): O=[N+]([O-])/C(Br)=C/c1ccc(Br)o1
InChIKey: MJPPGVVIDGQOQT-HWKANZROSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of Escherichia coli MurA C115D mutant expressed in Escherichia coli BL21(lambdaDE3) using UNAG and PEP as substrate incubated for 10 mins prior to PEP addition measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 296.9, ALogP 3.01, HBA 3, HBD 0, PSA 56.28, QED 0.48
Compound (SMILES): O=[N+]([O-])/C=C/c1ccc(Br)o1
InChIKey: ZPOIRJXWLVUIPT-ONEGZZNKSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of Escherichia coli MurA C115D mutant expressed in Escherichia coli BL21(lambdaDE3) using UNAG and PEP as substrate incubated for 10 mins prior to PEP addition measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 218.01, ALogP 2.29, HBA 3, HBD 0, PSA 56.28, QED 0.56
Compound (SMILES): CCCCCCOS(N)(=O)=O
InChIKey: BJLJBRCPDABXCA-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 181.26, ALogP 0.79, HBA 3, HBD 1, PSA 69.39, QED 0.62
Compound (SMILES): CCCC(CCC)COS(N)(=O)=O
InChIKey: FPKSHVRFEGQGCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 209.31, ALogP 1.42, HBA 3, HBD 1, PSA 69.39, QED 0.69
Compound (SMILES): COC(=O)[C@H](C)NS(=O)(=O)NC(=O)OC(C)(C)C
InChIKey: GNCCTDKUYQRHGJ-LURJTMIESA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 282.32, ALogP -0.09, HBA 6, HBD 2, PSA 110.8, QED 0.7
Compound (SMILES): COc1cccc2nc(C#Cc3ccccc3)ccc12
InChIKey: JKTIXUXRNOXCFC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 61700 nM (pChEMBL 4.210000038146973)
Descriptors: MW 259.31, ALogP 3.64, HBA 2, HBD 0, PSA 22.12, QED 0.62
Compound (SMILES): COc1cccc2nc(C#Cc3cccnc3)ccc12
InChIKey: DLCTXPGSSFTQPB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 65300 nM (pChEMBL 4.179999828338623)
Descriptors: MW 260.3, ALogP 3.04, HBA 3, HBD 0, PSA 35.01, QED 0.63
Compound (SMILES): C(#Cc1ccc2ccccc2n1)c1ccccn1
InChIKey: IRXAEZFKUGBIIX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 230.27, ALogP 3.03, HBA 2, HBD 0, PSA 25.78, QED 0.55
Compound (SMILES): Brc1cccc2nc(C#Cc3ccccn3)ccc12
InChIKey: QUNXIQXRXOIXOR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 309.17, ALogP 3.79, HBA 2, HBD 0, PSA 25.78, QED 0.59
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(CCc3ccccn3)[nH]c2n1
InChIKey: IHMGTTHADPULSV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGF-induced VEGFR1 phosphorylation in human A498 cells overexpressing Flt-1 pretreated for 60 mins prior to VEGF addition measured after 10 mins by phosphotyrosine ELISA cytoblot analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 409.29, ALogP 4.23, HBA 5, HBD 3, PSA 92.51, QED 0.46
Compound (SMILES): Nc1nc(Nc2ccc(F)c(Br)c2)c2cc(CCc3ccccn3)[nH]c2n1
InChIKey: CYPPOEGHMPBJMF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGF-induced VEGFR1 phosphorylation in human A498 cells overexpressing Flt-1 pretreated for 60 mins prior to VEGF addition measured after 10 mins by phosphotyrosine ELISA cytoblot analysis
Measurement: IC50 = 93600 nM (pChEMBL 4.03000020980835)
Descriptors: MW 427.28, ALogP 4.37, HBA 5, HBD 3, PSA 92.51, QED 0.44
Compound (SMILES): C#Cc1cccc(Nc2nc(N)nc3[nH]c(CCc4ccccn4)cc23)c1
InChIKey: ZTFKHKPWTHOZSC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced VEGFR2 phosphorylation in human U251 cells overexpressing Flk-1 pretreated for 60 mins prior to VEGF addition measured after 10 mins by phosphotyrosine ELISA cytoblot analysis
Measurement: IC50 = 43600 nM (pChEMBL 4.360000133514404)
Descriptors: MW 354.42, ALogP 3.45, HBA 5, HBD 3, PSA 92.51, QED 0.48
Compound (SMILES): Cc1cc2c(cc1N)n(C)c(=O)n2C
InChIKey: DHPXTEFKFUCWDK-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to human ATAD2 (979 to 1108 aa) expressed in Escherichia coli BL21 (DE3) by SOFAST-HMQC NMR spectroscopy
Measurement: Kd = 600000 nM (pChEMBL 3.2200000286102295)
Descriptors: MW 191.23, ALogP 0.77, HBA 4, HBD 1, PSA 52.95, QED 0.63
Compound (SMILES): COc1cc2c(cc1N)n(C)c(=O)n2C
InChIKey: FUANRVOPAVWOIK-UHFFFAOYSA-N
Target: Protein S100-B (SINGLE PROTEIN), Homo sapiens
UniProt: P04271
Assay: Inhibition of human S100B/human TAMRA-p53(367-388) interaction by fluorescence polarization assay
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 207.23, ALogP 0.47, HBA 5, HBD 1, PSA 62.18, QED 0.69
Compound (SMILES): Nc1cc(N2CCCCC2)ccc1N1CCCCC1
InChIKey: WAOUXZZNLNSGRH-UHFFFAOYSA-N
Target: Protein S100-B (SINGLE PROTEIN), Homo sapiens
UniProt: P04271
Assay: Inhibition of human S100B/human TAMRA-p53(367-388) interaction by fluorescence polarization assay
Measurement: Ki = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 259.4, ALogP 3.25, HBA 3, HBD 1, PSA 32.5, QED 0.83
Compound (SMILES): Oc1ccc(/N=C/C=N/c2ccc(O)cc2)cc1
InChIKey: ARIIAXPLJDKFOI-KAVGSWPWSA-N
Target: Protein S100-B (SINGLE PROTEIN), Homo sapiens
UniProt: P04271
Assay: Inhibition of human S100B/human TAMRA-p53(367-388) interaction by fluorescence polarization assay
Measurement: Ki = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 240.26, ALogP 3.2, HBA 4, HBD 2, PSA 65.18, QED 0.81
Compound (SMILES): Oc1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)cc1
InChIKey: VDLJAOBPFPHSPI-XSFVSMFZSA-N
Target: Protein S100-B (SINGLE PROTEIN), Homo sapiens
UniProt: P04271
Assay: Inhibition of human S100B/human TAMRA-p53(367-388) interaction by fluorescence polarization assay
Measurement: IC50 = 42100 nM (pChEMBL 4.380000114440918)
Descriptors: MW 288.35, ALogP 4.89, HBA 3, HBD 2, PSA 44.62, QED 0.67
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)cc1OCCCNCC(O)c1ccc(O)c(CO)c1
InChIKey: JYOXUGWDXPAIKN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2 assessed as decrease in cAMP hydrolysis preincubated with substrate prior to enzyme addition measured after 30 mins by colorimetric assay method
Measurement: IC50 = 1093 nM (pChEMBL 5.960000038146973)
Descriptors: MW 536.41, ALogP 3.94, HBA 8, HBD 5, PSA 133.17, QED 0.22
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)cc1OCCCCNCC(O)c1ccc(O)c(CO)c1
InChIKey: IYKHGFKULXXVLL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2 assessed as decrease in cAMP hydrolysis preincubated with substrate prior to enzyme addition measured after 30 mins by colorimetric assay method
Measurement: IC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 550.44, ALogP 4.33, HBA 8, HBD 5, PSA 133.17, QED 0.2
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)cc1OCCCCCNCC(O)c1ccc(O)c(CO)c1
InChIKey: KDJYNSNJQAGNGF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2 assessed as decrease in cAMP hydrolysis preincubated with substrate prior to enzyme addition measured after 30 mins by colorimetric assay method
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 564.47, ALogP 4.72, HBA 8, HBD 5, PSA 133.17, QED 0.18
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)cc1OCCCCCCNCC(O)c1ccc(O)c(CO)c1
InChIKey: JBHCVRFFLNUTIW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2 assessed as decrease in cAMP hydrolysis preincubated with substrate prior to enzyme addition measured after 30 mins by colorimetric assay method
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 578.49, ALogP 5.11, HBA 8, HBD 5, PSA 133.17, QED 0.16
Compound (SMILES): COc1ccc(C2=NN(CCNCC(O)c3ccc(O)c(CO)c3)C(=O)C3CCCCC23)cc1OC
InChIKey: WEDLHRUWVIHDGQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2 assessed as decrease in cAMP hydrolysis preincubated with substrate prior to enzyme addition measured after 30 mins by colorimetric assay method
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 497.59, ALogP 2.58, HBA 8, HBD 4, PSA 123.85, QED 0.37
Compound (SMILES): COc1ccc(C2=NN(CCCCNCC(O)c3ccc(O)c(CO)c3)C(=O)C3CCCCC23)cc1OC
InChIKey: LOLOJUCTWYOWPX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2 assessed as decrease in cAMP hydrolysis preincubated with substrate prior to enzyme addition measured after 30 mins by colorimetric assay method
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 525.65, ALogP 3.36, HBA 8, HBD 4, PSA 123.85, QED 0.31
Compound (SMILES): COc1ccc(C2=NN(CCCCCNCC(O)c3ccc(O)c(CO)c3)C(=O)C3CCCCC23)cc1OC
InChIKey: PXPBZSMJNONRMS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2 assessed as decrease in cAMP hydrolysis preincubated with substrate prior to enzyme addition measured after 30 mins by colorimetric assay method
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 539.67, ALogP 3.75, HBA 8, HBD 4, PSA 123.85, QED 0.29
Compound (SMILES): COc1ccc(C2=NN(CCCCCCNCC(O)c3ccc(O)c(CO)c3)C(=O)C3CCCCC23)cc1OC
InChIKey: MQZFVRQZYSHTGJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2 assessed as decrease in cAMP hydrolysis preincubated with substrate prior to enzyme addition measured after 30 mins by colorimetric assay method
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 553.7, ALogP 4.14, HBA 8, HBD 4, PSA 123.85, QED 0.26
Compound (SMILES): COc1cc(C(C)C#Cc2c(C)nc(N)nc2N)cc(N2CCOCC2)c1
InChIKey: JQPNVLABZWBWEL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Streptococcus pyogenes
UniProt: J7IFZ2
Assay: Enzyme Inhibition Assay: Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aureus and S. pyogenes inhibition, and evaluated for mammalian cell toxicity.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 367.45, ALogP 1.95, HBA 7, HBD 2, PSA 99.52, QED 0.8
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1cc(OC)cc(N2CCOCC2)c1
InChIKey: DNZHKQMESCYJCG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 381.48, ALogP 2.2, HBA 7, HBD 2, PSA 99.52, QED 0.78
Compound (SMILES): COc1cc(-c2ccncc2)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: ULSWBNKDTMSHNY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 359.43, ALogP 3.18, HBA 6, HBD 2, PSA 99.94, QED 0.7
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1cc(OC)cc(-c2ccncc2)c1
InChIKey: KEPLBUUTAQCZOE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of methicillin-resistant Staphylococcus aureus DHFR F98Y mutant
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 373.46, ALogP 3.43, HBA 6, HBD 2, PSA 99.94, QED 0.68
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(-c2cccc3cnccc23)c1
InChIKey: IZQBFFXMDOOSIE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 409.49, ALogP 4.02, HBA 6, HBD 2, PSA 99.94, QED 0.49
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1cc(OC)cc(-c2cccc3cnccc23)c1
InChIKey: MGLLCDAARSVGLO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 423.52, ALogP 4.58, HBA 6, HBD 2, PSA 99.94, QED 0.47
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(-c2ccc3c(c2)OCCO3)c1
InChIKey: IRYPYLJABZFCQN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 416.48, ALogP 3.24, HBA 7, HBD 2, PSA 105.51, QED 0.63
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1cc(OC)cc(-c2ccc3c(c2)OCCO3)c1
InChIKey: OCUSHEZHCMEOMB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 430.51, ALogP 3.81, HBA 7, HBD 2, PSA 105.51, QED 0.61
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(NC23CC4CC(CC(C4)C2)C3)c(F)c1F
InChIKey: JWHCFABOVLDALW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 378.39, ALogP 3.27, HBA 3, HBD 2, PSA 72.19, QED 0.63
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SC2=S=Nn3c2nc2ccccc23)c(F)c1F
InChIKey: IZVPWZQAMQFEGX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 434.42, ALogP 2.55, HBA 6, HBD 1, PSA 90.34, QED 0.38
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(Sc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c(F)c1F
InChIKey: NDGFDPNDSCUUBM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 479.48, ALogP 5.1, HBA 4, HBD 2, PSA 88.84, QED 0.31
Compound (SMILES): CCCSc1ccc(S(N)(=O)=O)cc1
InChIKey: QFWWUTSCPNTDPO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 231.34, ALogP 1.84, HBA 3, HBD 1, PSA 60.16, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(SCCc2ccccc2)cc1
InChIKey: BIDLYFNXVUUEMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 293.41, ALogP 2.67, HBA 3, HBD 1, PSA 60.16, QED 0.86
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(Oc2ccccc2)c(F)c1F
InChIKey: ODAPZIQZQHNWJS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 321.25, ALogP 2.68, HBA 3, HBD 1, PSA 69.39, QED 0.7
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCc2ccccc2)c(F)c1F
InChIKey: OHXLGCSDOPKBOU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 351.35, ALogP 3.18, HBA 3, HBD 1, PSA 60.16, QED 0.52
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(NCc2ccccc2)c(F)c1F
InChIKey: OLILEWSPHMMGID-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 334.29, ALogP 2.5, HBA 3, HBD 2, PSA 72.19, QED 0.67
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(NCCc2ccc(O)cc2)c(F)c1F
InChIKey: DBTMJCTWNCXRQA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 364.32, ALogP 2.25, HBA 4, HBD 3, PSA 92.42, QED 0.56
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCCc2ccccc2)c(F)c1F
InChIKey: QVTWNMKKLBUIIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 365.37, ALogP 3.23, HBA 3, HBD 1, PSA 60.16, QED 0.5
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCc2ccccc2)c(F)c1F
InChIKey: XJNXCEJSOGKOSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 397.37, ALogP 1.91, HBA 4, HBD 1, PSA 94.3, QED 0.62
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(N2CCOCC2)c(F)c1F
InChIKey: WLSLHJBYMHTPIA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 314.26, ALogP 0.73, HBA 4, HBD 1, PSA 72.63, QED 0.65
Compound (SMILES): Cc1cc(C)c(CSc2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)c(C)c1
InChIKey: BPYBAELOXGVWRV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 393.43, ALogP 4.11, HBA 3, HBD 1, PSA 60.16, QED 0.48
Compound (SMILES): Cc1cc(C)nc(Sc2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)n1
InChIKey: PKQIZTGHFBCYEN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 at 37 degC and pH 7.0 by isothermal titration calorimetry
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 367.35, ALogP 2.45, HBA 5, HBD 1, PSA 85.94, QED 0.51
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(Sc2nc3ccccc3s2)c(F)c1F
InChIKey: YVWIZEXTHJMGAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 394.4, ALogP 3.65, HBA 5, HBD 1, PSA 73.05, QED 0.54
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)cc(F)c1F
InChIKey: MYYBXTFMTDFNCM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 at 37 degC and pH 7.0 by isothermal titration calorimetry
Measurement: Kd = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 229.15, ALogP 0.89, HBA 2, HBD 1, PSA 60.16, QED 0.57
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: ZWVYQZBCSXCUOO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 247.14, ALogP 1.03, HBA 2, HBD 1, PSA 60.16, QED 0.46
Compound (SMILES): NNc1c(F)c(F)c(S(N)(=O)=O)c(F)c1F
InChIKey: LXAQZCRVFSTIKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 259.18, ALogP 0.18, HBA 4, HBD 3, PSA 98.21, QED 0.31
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(N/N=C/c2ccccc2)c(F)c1F
InChIKey: FONSQMSMSCXXDM-KPSZGOFPSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 347.29, ALogP 2.34, HBA 4, HBD 2, PSA 84.55, QED 0.39
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1F
InChIKey: DKTDBVHOWVECPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 incubated for 15 mins by stop flow CO2 hydration assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 305.27, ALogP 0.97, HBA 4, HBD 2, PSA 80.39, QED 0.49
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(F)c1F
InChIKey: WZGGLNWNBUCLIP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 at 37 degC and pH 7.0 by isothermal titration calorimetry
Measurement: Kd = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 337.27, ALogP -0.34, HBA 5, HBD 2, PSA 114.53, QED 0.58
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCC(=O)O)c(F)c1F
InChIKey: GIYUNGDCOATLAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 319.26, ALogP 1.07, HBA 4, HBD 2, PSA 97.46, QED 0.49
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCCC(=O)O)c(F)c1F
InChIKey: XFZIOQQKZKUFEN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 333.28, ALogP 1.46, HBA 4, HBD 2, PSA 97.46, QED 0.48
Compound (SMILES): CCc1ccc(-c2ccc3c(c2)-c2c(cnn2C)S(=O)(=O)N3C)cc1
InChIKey: ASUBFYXRDNJNOB-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.45, ALogP 3.46, HBA 4, HBD 0, PSA 55.2, QED 0.71