lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(OCCOCCOCCF)c4ccccc4n3)cc2)n1
InChIKey: VVUGGFBNYXDJON-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 542.61, ALogP 5.66, HBA 8, HBD 0, PSA 80.52, QED 0.17
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(OCCOCCOCCOCCF)c4ccccc4n3)cc2)n1
InChIKey: UKTRVHIJARRJFL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 586.66, ALogP 5.67, HBA 9, HBD 0, PSA 89.75, QED 0.13
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(NCCF)c4ccccc4n3)cc2)n1
InChIKey: ZKOWDUGTHJYVDX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 453.52, ALogP 5.66, HBA 6, HBD 1, PSA 64.86, QED 0.33
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(-n4cc(CCF)nn4)c4ccccc4n3)cc2)n1
InChIKey: WRLHTBBRLZXVDZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 505.56, ALogP 5.37, HBA 8, HBD 0, PSA 83.54, QED 0.28
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4cc3OCCF)cc2)n1
InChIKey: ZSZNQYWHHOOOCY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 454.51, ALogP 5.62, HBA 6, HBD 0, PSA 62.06, QED 0.3
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4cc(F)ccc4n3)cc2)n1
InChIKey: YLRYJAVQMZTDKA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 410.45, ALogP 5.42, HBA 5, HBD 0, PSA 52.83, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Nc2ncnc3ccccc23)cc1)Nc1cccc(Br)c1
InChIKey: MJTPRNMULDHJJJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) by radiometric protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.3, ALogP 5.78, HBA 4, HBD 3, PSA 78.94, QED 0.38
Compound (SMILES): O=C(Nc1ccc(Nc2ncnc3sccc23)cc1)Nc1cccc(Br)c1
InChIKey: BGHFCXDUPAVIJR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) by radiometric protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.33, ALogP 5.84, HBA 5, HBD 3, PSA 78.94, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1)Nc1cccc(Br)c1
InChIKey: CGWDFIYFJPIFIK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) by radiometric protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.42, ALogP 6.72, HBA 5, HBD 3, PSA 78.94, QED 0.29
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3ccccc23)cc1)Nc1cccc(Br)c1
InChIKey: MOEODMGOTIIAHE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR-2 after 1 hr using [gamma-32P]ATP
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 435.28, ALogP 5.83, HBA 4, HBD 2, PSA 76.14, QED 0.42
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3sccc23)cc1)Nc1cccc(Br)c1
InChIKey: PUIMLXYJXGFFNV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR-2 after 1 hr using [gamma-32P]ATP
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 441.31, ALogP 5.89, HBA 5, HBD 2, PSA 76.14, QED 0.41
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3sc4c(c23)CCCC4)cc1)Nc1cccc(Br)c1
InChIKey: GDCAJIUCFRKHLA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR after 1 hr using [gamma-32P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.4, ALogP 6.77, HBA 5, HBD 2, PSA 76.14, QED 0.33
Compound (SMILES): Cc1ccc2c(c1)nc1n2C[C@@](NC(=O)c2ccc(-n3cnc(C)n3)cc2Cl)(c2ccccc2)CC1
InChIKey: FUFZNIPCWZLVGH-MUUNZHRXSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: TBD: TBD
Measurement: IC50 = 2.61 nM (pChEMBL 8.579999923706055)
Descriptors: MW 497, ALogP 5.16, HBA 6, HBD 1, PSA 77.63, QED 0.37
Compound (SMILES): Cn1ncc(-c2ccncc2)c1-c1ccc(OCc2cc(OCCF)c3ccccc3n2)cc1
InChIKey: URXNAPHTFHSBQM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 454.51, ALogP 5.62, HBA 6, HBD 0, PSA 62.06, QED 0.3
Compound (SMILES): Cn1ncc(-c2ccncc2)c1-c1ccc(OCc2cc(OCCOCCF)c3ccccc3n2)cc1
InChIKey: ZZIXDIYDBIJQIM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 498.56, ALogP 5.64, HBA 7, HBD 0, PSA 71.29, QED 0.22
Compound (SMILES): Cn1ncc(-c2ccncc2)c1-c1ccc(OCc2cc(OCCOCCOCCF)c3ccccc3n2)cc1
InChIKey: GLFACMAFGVDYNJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 8360 nM (pChEMBL 5.079999923706055)
Descriptors: MW 542.61, ALogP 5.66, HBA 8, HBD 0, PSA 80.52, QED 0.17
Compound (SMILES): Cn1ncc(-c2ccncc2)c1-c1ccc(OCc2cc(OCCOCCOCCOCCF)c3ccccc3n2)cc1
InChIKey: QYRGLBJGSBKUII-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 586.66, ALogP 5.67, HBA 9, HBD 0, PSA 89.75, QED 0.13
Compound (SMILES): Cn1ncc(-c2ccncc2)c1-c1ccc(OCc2cc(NCCF)c3ccccc3n2)cc1
InChIKey: KHTTXEUOVUGUNY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 453.52, ALogP 5.66, HBA 6, HBD 1, PSA 64.86, QED 0.33
Compound (SMILES): Cn1ncc(-c2ccncc2)c1-c1ccc(OCc2cc(-n3cc(CCF)nn3)c3ccccc3n2)cc1
InChIKey: VGNZBEMBWAXVEK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 505.56, ALogP 5.37, HBA 8, HBD 0, PSA 83.54, QED 0.28
Compound (SMILES): N#Cc1ccnc(Nc2cc(C3CCN(C4COC4)CC3)n(C3CCCC3)n2)c1
InChIKey: GMTAOJMPNXLKJI-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4 (unknown origin) using KFMMTPpYVVTR substrate incubated for 1 hr measured by MpTPpYV probe-based fluorescence polarization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 392.51, ALogP 3.59, HBA 7, HBD 1, PSA 79, QED 0.84
Compound (SMILES): Cc1cccc(C(=O)c2cccc(/C(=N/NC(N)=S)c3cccc(C)c3)c2)c1
InChIKey: YDGLKZFQXLIQQJ-NJNXFGOHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Biological Assay: Recombinant human procathepsin K was obtained from Enzo Life Sciences. Activation of the proenzyme was performed in 32.5 mM sodium acetate pH 3.5, EDTA 1 mM, NaCl 500 mM, human procathepsin K 5.5 uM, at room temperature. Activation times were optimized and varied between 35 and 150 minutes. Cathepsin K was preincubated with test compounds at various concentrations for 5 minutes at 25C. The assay was initiated by addition of substrate Z-Phe-Arg-aminomethylcoumarin ("Z-F-R-AMC" Bacchem) and the final assay conditions were 1.5 nM cathepsin K, 50 uM Z-F-R-AMC, 150 mM sodium acetate pH 5.5, 2.5 mM EDTA (Omnipure), 2.5 mM DTT (EMD), 0.01% BRIJ 35 (Sigma), and 4.0% DMSO (Acros). Test compounds were serially diluted with DMSO and water to include a final concentration range of 10 uM to 10 pM. The reaction was monitored fluorometrically for 5 minutes at 25C. using black 96-well Corning 3686 assay microplates with a Thermo Fluoroskan Ascent FL microplate reader.
Measurement: IC50 = 1034 nM (pChEMBL 5.989999771118164)
Descriptors: MW 387.51, ALogP 4.12, HBA 3, HBD 2, PSA 67.48, QED 0.3
Compound (SMILES): CCCCC(NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: UAHFGYDRQSXQEB-DZZRGNEZSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5 receptor expressed in HEK293 cells after 2 hrs by cAMP alpha screen assay
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 1646.87
Compound (SMILES): O=c1ccc2c([C@@H](O)CNCCc3ccc(CCN4CCC(Cn5cnc([C@](O)(c6ccccc6)C6CCCCC6)n5)CC4)cc3)ccc(O)c2[nH]1
InChIKey: OLYUOAVKDLVFLJ-PIFUBOJPSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at muscarinic M4 receptor (unknown origin)
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 704.92, ALogP 5.46, HBA 9, HBD 5, PSA 139.53, QED 0.1
Compound (SMILES): Cc1c(Nc2ccc(C#N)cc2Cl)ncnc1OC1CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIKey: KVLGFMVRLPXNIB-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by fluorescence analysis
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 485.97, ALogP 4.6, HBA 8, HBD 1, PSA 109.6, QED 0.67
Compound (SMILES): Cc1c(Nc2ccc(C#N)cc2Cl)ncnc1OC1C2COCC1CN(C(=O)OC(C)(C)C)C2
InChIKey: ZHODOKDBUPKJHF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by fluorescence analysis
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 485.97, ALogP 4.31, HBA 8, HBD 1, PSA 109.6, QED 0.68
Compound (SMILES): O=C(N[C@@H](Cn1ccnc1)c1ccc(-c2ccc(F)cc2)cc1F)c1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIKey: YTJXXDVLDUKYHV-LJAQVGFWSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Inhibition of recombinant full length human CYP51 expressed in Escherichia coli incubated for 1 min using [3H] lanosterol as substrate by HPLC analysis
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 547.57, ALogP 6.72, HBA 6, HBD 1, PSA 85.84, QED 0.23
Compound (SMILES): OC(CC1c2ccccc2-c2cncn21)C1CCCCC1
InChIKey: YTRRAUACYORZLX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 282.39, ALogP 3.78, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): O=C(CC1c2ccccc2-c2cncn21)C1CCCCC1
InChIKey: HSQQWDUUFGXQKN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells incubated for 24 hrs
Measurement: EC50 = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 280.37, ALogP 3.99, HBA 3, HBD 0, PSA 34.89, QED 0.85
Compound (SMILES): O=C(O)C1CC1C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: ZBRKMOHDGFGXLN-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of KMO (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 259.09, ALogP 2.9, HBA 2, HBD 1, PSA 54.37, QED 0.85
Compound (SMILES): O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3OC(F)(F)F)c2)s1)c1c(F)ccc(O)c1F
InChIKey: VPUOBTGZCXRQOY-UHFFFAOYSA-N
Target: Estradiol 17-beta-dehydrogenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62730
Assay: Inhibition of rat liver microsomal 17beta HSD2 using unlabeled- and labelled [2,4,6,7-3H]-E2 as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 555.5, ALogP 6.33, HBA 6, HBD 2, PSA 92.7, QED 0.21
Compound (SMILES): O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3C(F)(F)F)c2)s1)c1c(F)ccc(O)c1F
InChIKey: XPRMXEDUCYZGTN-UHFFFAOYSA-N
Target: Estradiol 17-beta-dehydrogenase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51658
Assay: Inhibition of mouse liver microsomal 17beta HSD2 using unlabeled- and labelled [2,4,6,7-3H]-E2 as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 539.5, ALogP 6.45, HBA 5, HBD 2, PSA 83.47, QED 0.22
Compound (SMILES): Cc1cc(NS(=O)(=O)C2CC2)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)c1
InChIKey: ARYRCGSUJZWHTF-UHFFFAOYSA-N
Target: Estradiol 17-beta-dehydrogenase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51658
Assay: Inhibition of mouse liver microsomal 17beta HSD2 using unlabeled- and labelled [2,4,6,7-3H]-E2 as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 449.5, ALogP 4.84, HBA 5, HBD 2, PSA 83.47, QED 0.53
Compound (SMILES): Cc1cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc(N(C)S(=O)(=O)C2CC2)c1
InChIKey: HXDPJZZZCAYSRL-UHFFFAOYSA-N
Target: Estradiol 17-beta-dehydrogenase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51658
Assay: Inhibition of mouse liver microsomal 17beta HSD2 using unlabeled- and labelled [2,4,6,7-3H]-E2 as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 463.53, ALogP 4.87, HBA 5, HBD 1, PSA 74.68, QED 0.53
Compound (SMILES): O=C1NCCc2ccc(F)cc21
InChIKey: YEFGFHFWYZFNDW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by fluorescence analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 165.17, ALogP 1.11, HBA 1, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): O=C1NCCc2ccc(Br)cc21
InChIKey: DRDDOAWCDDBYHZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by fluorescence analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 226.07, ALogP 1.74, HBA 1, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): O=C1NCCc2ccc(C(F)(F)F)cc21
InChIKey: PWZSJDNHPNHZMD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by fluorescence analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 215.17, ALogP 1.99, HBA 1, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): Cc1cc(C(=O)N2CCC3(CCN(C(=O)OC(C)(C)C)C3)CC2C)cc2cn[nH]c12
InChIKey: GVBCUWFZVPUNCH-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 preincubated for 10 mins followed by acetyl-CoA/KHCO3/[14C]-NaHCO3/ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 412.53, ALogP 4.12, HBA 4, HBD 1, PSA 78.53, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC(CO)(CO)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: DCLAUMXJFMZEKA-UWJYYQICSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) co-incubated with substrate and protein
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.91, ALogP 3.45, HBA 5, HBD 2, PSA 83.83, QED 0.73
Compound (SMILES): CC1(C)OCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: KKFRXIHTRCQMHV-CYFREDJKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Electrochemiluminescence (ECL)-Based Immunoassay: To measure γ-secretase activity, membranes were incubated at 37° C. for 1 h in 50 μL of buffer containing 20 mM Hepes (pH 7.0) and 2 mM EDTA. At the end of the incubation, Aβ 40 and Aβ 42 were measured using an electrochemiluminescence (ECL)-based immunoassay. Aβ 40 was identified with antibody pairs TAG-G2-10 and biotin-W02, while Aβ 42 was identified with TAG-G2-11 and biotin-4G8. The ECL signal was measured using an ECL-M8 instrument (IGEN International, Inc.) according to the manufacturer's instructions.
Measurement: IC50 = 66.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 498.98, ALogP 5.25, HBA 5, HBD 0, PSA 61.83, QED 0.57
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCC[C@]3(CCOC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: LWHLEVWRUZVAKD-BWAGFHJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 454.92, ALogP 4.89, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC3(COC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: OHQWUKZYZSMZAC-UWJYYQICSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 440.9, ALogP 4.5, HBA 4, HBD 0, PSA 52.6, QED 0.69
Compound (SMILES): O=C1OCC[C@]12CCC[C@@]1(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]21
InChIKey: AZSDCDNUQDIYHT-HSQYWUDLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) preincubated with protein for 30 mins followed by substrate addition
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.91, ALogP 4.41, HBA 5, HBD 0, PSA 69.67, QED 0.61
Compound (SMILES): O=S1(=O)CCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CC1
InChIKey: HWLVLRSTFUBCSW-CVDCTZTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 517.02, ALogP 4.67, HBA 5, HBD 0, PSA 77.51, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC3(CCSCC3)[C@@H]1COc1c(F)ccc(F)c12
InChIKey: RDBWLFGMGXLTQD-CVDCTZTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 485.02, ALogP 5.99, HBA 4, HBD 0, PSA 43.37, QED 0.52
Compound (SMILES): O=S(=O)(N1CC[C@]2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)C1)C(F)(F)F
InChIKey: OLJWGKMQUSBBIA-BWAGFHJFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) co-incubated with substrate and protein
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 586, ALogP 5.02, HBA 5, HBD 0, PSA 80.75, QED 0.47
Compound (SMILES): CP1(=O)OCC2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: HYGZSKLILPYKMS-LZYVTZSCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 518.9, ALogP 5.34, HBA 6, HBD 0, PSA 78.9, QED 0.5
Compound (SMILES): CP1(=O)OCC[C@]2(CCC[C@@]3(S(=O)(=O)c4ccc(Cl)cc4)c4c(F)ccc(F)c4OC[C@@H]23)CO1
InChIKey: CDKNJSXTOTWFRF-CKNGDLFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 532.93, ALogP 5.73, HBA 6, HBD 0, PSA 78.9, QED 0.46
Compound (SMILES): O=C1c2ccccc2CN1C1CCN(CC(O)COc2cccc(C(F)(F)F)c2)CC1
InChIKey: TTWDLOQNOSMNMX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse NaV1.7 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 434.46, ALogP 3.57, HBA 4, HBD 1, PSA 53.01, QED 0.76
Compound (SMILES): O=C1c2ccccc2CN1C1CCN(CC(O)COc2ccc(C(F)(F)F)cc2)CC1
InChIKey: IBIBCFGIOQIBHV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse NaV1.7 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 434.46, ALogP 3.57, HBA 4, HBD 1, PSA 53.01, QED 0.76
Compound (SMILES): COc1cc(C(F)(F)F)ccc1OCC(O)CN1CCC(N2Cc3ccccc3C2=O)CC1
InChIKey: YALYZRWQAGAROS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse NaV1.7 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 464.48, ALogP 3.57, HBA 5, HBD 1, PSA 62.24, QED 0.68
Compound (SMILES): O=C1c2ccccc2CN1C1CCN(CC(O)COCc2ccc(C(F)(F)F)cc2)CC1
InChIKey: VSBWCQACGPVKBT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse NaV1.7 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 448.49, ALogP 3.7, HBA 4, HBD 1, PSA 53.01, QED 0.7
Compound (SMILES): COc1cc(C(F)(F)F)ccc1COCC(O)CN1CCC(N2Cc3ccccc3C2=O)CC1.O=C(O)/C=C/C(=O)O
InChIKey: BAQUUINKTMAUEY-WLHGVMLRSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse NaV1.7 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 478.51, ALogP 3.71, HBA 5, HBD 1, PSA 62.24, QED 0.63
Compound (SMILES): O=C(NC1CCN(CC(O)COc2ccc(C(F)(F)F)cc2)CC1)c1ccccc1
InChIKey: LSHATFQUHCHGOI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse NaV1.7 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 422.45, ALogP 3.34, HBA 4, HBD 2, PSA 61.8, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1)C1CCN(CC(O)COc2ccc(C(F)(F)F)cc2)CC1
InChIKey: MQDHWFBAOKEPSN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse NaV1.7 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 422.45, ALogP 3.8, HBA 4, HBD 2, PSA 61.8, QED 0.71
Compound (SMILES): COc1cc(C(F)(F)F)ccc1COCC(O)CN1CCC(C(=O)Nc2ccccc2)CC1
InChIKey: IDTATHNFNARTJV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse NaV1.7 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 466.5, ALogP 3.94, HBA 5, HBD 2, PSA 71.03, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
InChIKey: ZUIXHSIMKQZYPV-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance analysis
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 612.69, ALogP 2.22, HBA 8, HBD 2, PSA 179.4, QED 0.24
Compound (SMILES): Cn1c(Nc2cccc(C(C)(C)C)c2)nc2cc(Oc3ccnc(-c4ncc[nH]4)c3)ccc21
InChIKey: LDACHLNBCOVNBL-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 438.54, ALogP 6.19, HBA 6, HBD 2, PSA 80.65, QED 0.34
Compound (SMILES): Cn1c(Nc2cccc(C(C)(C)C)c2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIKey: SCUGTCMSRMQNNQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 506.53, ALogP 7.21, HBA 6, HBD 2, PSA 80.65, QED 0.26
Compound (SMILES): COC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC(C)C)c2c1C
InChIKey: OGNWKFYJHNZTNC-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1a (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.43, ALogP 4.46, HBA 7, HBD 1, PSA 73.34, QED 0.66
Compound (SMILES): Cc1c(C(=O)O)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12
InChIKey: CRQZRBXFLRRAIQ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1a (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 361.4, ALogP 4.37, HBA 6, HBD 2, PSA 84.34, QED 0.7
Compound (SMILES): Cc1c(C(N)=O)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12
InChIKey: SKMYKZYXPMRFNN-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1a (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 360.41, ALogP 3.77, HBA 6, HBD 2, PSA 90.13, QED 0.72
Compound (SMILES): CNC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC(C)C)c2c1C
InChIKey: ZGXLPGBXVQLLJW-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1a (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 374.44, ALogP 4.03, HBA 6, HBD 2, PSA 76.14, QED 0.71
Compound (SMILES): CCNC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC(C)C)c2c1C
InChIKey: QVHDOESZFDSEKS-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1a (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 388.47, ALogP 4.42, HBA 6, HBD 2, PSA 76.14, QED 0.65
Compound (SMILES): COCCNC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC(C)C)c2c1C
InChIKey: GOGWEKLFSKGXQA-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclinT1 (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 418.49, ALogP 4.05, HBA 7, HBD 2, PSA 85.37, QED 0.54
Compound (SMILES): COCCCNC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC(C)C)c2c1C
InChIKey: RYUUMGNHANZHLX-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1a (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 432.52, ALogP 4.44, HBA 7, HBD 2, PSA 85.37, QED 0.49
Compound (SMILES): CC(C)c1cccc(-c2cc3cc(C(=N)N)ccc3[nH]2)c1O
InChIKey: VEGYNLNZHWVEIZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin by fluorescence based assay using 100 uM Boc-Gln-Ala-Arg-7-amido-4-methyl coumarinhydrobromide as substrate
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 293.37, ALogP 3.95, HBA 2, HBD 4, PSA 85.89, QED 0.44
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(C4(O)CCCCC4)n3)cc2c1
InChIKey: VXVYXKAPTSJLCT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibition of bovine factor 10a by fluorescence based assay using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH as substrate
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 334.42, ALogP 3.67, HBA 3, HBD 4, PSA 98.78, QED 0.43
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(C4(F)CCCCC4)n3)cc2c1
InChIKey: PHVFHKZPZJRDRJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibition of bovine factor 10a by fluorescence based assay using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH as substrate
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 336.41, ALogP 4.64, HBA 2, HBD 3, PSA 78.55, QED 0.48
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(C4(O)CCCCC4)[n+]3[O-])cc2c1
InChIKey: CMQOQSPVFQTXTQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibition of bovine factor 10a by fluorescence based assay using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH as substrate
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 350.42, ALogP 2.9, HBA 3, HBD 4, PSA 112.83, QED 0.25
Compound (SMILES): COC(=O)c1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: LDVISLLDEAZEMG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 35.2 nM (pChEMBL 7.449999809265137)
Descriptors: MW 291.33, ALogP 1.79, HBA 4, HBD 1, PSA 86.46, QED 0.87
Compound (SMILES): CC(C)(C)OC(=O)c1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: IKUFKFYJNZPQLM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 44.9 nM (pChEMBL 7.349999904632568)
Descriptors: MW 333.41, ALogP 2.96, HBA 4, HBD 1, PSA 86.46, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: WVXCHHVMFRGCEL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 52.3 nM (pChEMBL 7.28000020980835)
Descriptors: MW 277.3, ALogP 1.7, HBA 3, HBD 2, PSA 97.46, QED 0.89
Compound (SMILES): NC(=O)c1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: GMVGWUYJGJHIMP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 276.32, ALogP 1.1, HBA 3, HBD 2, PSA 103.25, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(C(=O)NCCO)cc2)cc1
InChIKey: HHTRRLDKXBHKKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 320.37, ALogP 0.72, HBA 4, HBD 3, PSA 109.49, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: MBLDYEXWNFSKAI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 278.29, ALogP 1.91, HBA 4, HBD 1, PSA 103.3, QED 0.68
Compound (SMILES): Nc1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: OFWFFDCOBHXZME-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 248.31, ALogP 1.58, HBA 3, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(C(=O)c3ccccc3)cc2)cc1
InChIKey: LRYBCKXOOIKQND-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 337.4, ALogP 3.23, HBA 3, HBD 1, PSA 77.23, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(C(O)c3ccccc3)cc2)cc1
InChIKey: PQRZEEYLOZESIW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 81.1 nM (pChEMBL 7.090000152587891)
Descriptors: MW 339.42, ALogP 3.08, HBA 3, HBD 2, PSA 80.39, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(Cc3ccccc3)cc2)cc1
InChIKey: KAYOZHWGXYWOBM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 77.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 323.42, ALogP 3.59, HBA 2, HBD 1, PSA 60.16, QED 0.8
Compound (SMILES): COC(=O)c1ccc(C(=O)c2ccc(-c3ccc(S(N)(=O)=O)cc3)cc2)cc1
InChIKey: PTEZTFFZVPXLDK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 395.44, ALogP 3.02, HBA 5, HBD 1, PSA 103.53, QED 0.53
Compound (SMILES): COC(=O)c1ccc(C(O)c2ccc(-c3ccc(S(N)(=O)=O)cc3)cc2)cc1
InChIKey: SBXGYTFHVHPQTC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 397.45, ALogP 2.87, HBA 5, HBD 2, PSA 106.69, QED 0.64
Compound (SMILES): COC(=O)c1ccc(Cc2ccc(-c3ccc(S(N)(=O)=O)cc3)cc2)cc1
InChIKey: XMVBONCFTOUODA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 381.45, ALogP 3.38, HBA 4, HBD 1, PSA 86.46, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(C(=O)c3ccc(C(=O)O)cc3)cc2)cc1
InChIKey: FRYYMRSAZOXGSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 381.41, ALogP 2.93, HBA 4, HBD 2, PSA 114.53, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(C(O)c3ccc(C(=O)O)cc3)cc2)cc1
InChIKey: GTYOZBBDZYFUBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 93.9 nM (pChEMBL 7.03000020980835)
Descriptors: MW 383.43, ALogP 2.78, HBA 4, HBD 3, PSA 117.69, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(Cc3ccc(C(=O)O)cc3)cc2)cc1
InChIKey: PFJSFJUTXSUOTN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 90.8 nM (pChEMBL 7.039999961853027)
Descriptors: MW 367.43, ALogP 3.29, HBA 3, HBD 2, PSA 97.46, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(C(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIKey: CKFJOVKBQUDQTH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 70.6 nM (pChEMBL 7.150000095367432)
Descriptors: MW 382.4, ALogP 3.14, HBA 5, HBD 1, PSA 120.37, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(C(O)c3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIKey: ZQPGYUAIEBRJDA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 384.41, ALogP 2.99, HBA 5, HBD 2, PSA 123.53, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(Cc3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIKey: XKYITFDJLMPWLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 368.41, ALogP 3.5, HBA 4, HBD 1, PSA 103.3, QED 0.55
Compound (SMILES): Nc1ccc(C(=O)c2ccc(-c3ccc(S(N)(=O)=O)cc3)cc2)cc1
InChIKey: XKAQFZLONLOUSN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 352.42, ALogP 2.81, HBA 4, HBD 2, PSA 103.25, QED 0.56
Compound (SMILES): Nc1ccc(Cc2ccc(-c3ccc(S(N)(=O)=O)cc3)cc2)cc1
InChIKey: OAKZJHWEHHAVPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 338.43, ALogP 3.17, HBA 3, HBD 2, PSA 86.18, QED 0.72
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2
InChIKey: MATYDNFWBAVIBC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 592.22, ALogP 8.05, HBA 5, HBD 3, PSA 83.48, QED 0.2
Compound (SMILES): Nc1nc2[nH]c(CCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3)cc2c(=O)[nH]1
InChIKey: UNSSSMUKJOLMJV-LBPRGKRZSA-N
Target: Folate receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P14207
Assay: Binding affinity to human FRbeta expressed in Chinese hamster D4 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay in presence of 200 nM folic acid
Measurement: IC50 = 557 nM (pChEMBL 6.25)
Descriptors: MW 447.47, ALogP 1.12, HBA 7, HBD 6, PSA 191.26, QED 0.27
Compound (SMILES): Nc1nc(N)c2c(CCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3)coc2n1
InChIKey: TUFOXZXSKHTTLC-NSHDSACASA-N
Target: Folate receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P14207
Assay: Binding affinity to human FRbeta expressed in Chinese hamster D4 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay in presence of 200 nM folic acid
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.47, ALogP 1.67, HBA 9, HBD 5, PSA 194.66, QED 0.3
Compound (SMILES): Nc1nc2[nH]c(CCCc3cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cs3)cc2c(=O)[nH]1
InChIKey: RMEHPWHLFJJYTB-ZDUSSCGKSA-N
Target: Folate receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P14207
Assay: Binding affinity to human FRbeta expressed in Chinese hamster D4 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay in presence of 200 nM folic acid
Measurement: IC50 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 447.47, ALogP 1.12, HBA 7, HBD 6, PSA 191.26, QED 0.27
Compound (SMILES): Nc1nc(N)c2c(CCCc3cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cs3)coc2n1
InChIKey: YSCGOYFEYRSGDL-LBPRGKRZSA-N
Target: Folate receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P14207
Assay: Binding affinity to human FRbeta expressed in Chinese hamster D4 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay in presence of 200 nM folic acid
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.47, ALogP 1.67, HBA 9, HBD 5, PSA 194.66, QED 0.3
Compound (SMILES): CN1CCN(C(=O)c2cccc(Cn3nnc4c3C(=O)c3ccccc3C4=O)c2)CC1
InChIKey: XHMWOYOVGULXFN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of recombinant mu-opioid receptor (unknown origin) expressed in CHO cells for 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.45, ALogP 1.49, HBA 7, HBD 0, PSA 88.4, QED 0.5
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(OC(F)F)c(OC3CCCC3)c2)cc1
InChIKey: DBNDIIUELFNMBG-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human PDE3B using AM-Cyclic-3',5'-AMP after 60 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.41, ALogP 4.55, HBA 4, HBD 1, PSA 56.79, QED 0.72
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(CF)c4ccccc4n3)cc2)n1
InChIKey: BVACTAKTUVQLNT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 424.48, ALogP 5.75, HBA 5, HBD 0, PSA 52.83, QED 0.35
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(CCCF)c4ccccc4n3)cc2)n1
InChIKey: OADIRORPIWSRQU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 452.53, ALogP 6.18, HBA 5, HBD 0, PSA 52.83, QED 0.28
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(OCCF)c4ccccc4n3)cc2)n1
InChIKey: SSDLYRZGRCSRIU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 454.51, ALogP 5.62, HBA 6, HBD 0, PSA 62.06, QED 0.3
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(COCCF)c4ccccc4n3)cc2)n1
InChIKey: RQTWVCYZTPSQMG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 468.53, ALogP 5.76, HBA 6, HBD 0, PSA 62.06, QED 0.26
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(OCCOCCF)c4ccccc4n3)cc2)n1
InChIKey: UWKQLVTVYOHHBY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 498.56, ALogP 5.64, HBA 7, HBD 0, PSA 71.29, QED 0.22
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(NCCF)c4ccccc4n3)cc2)n1
InChIKey: ZKOWDUGTHJYVDX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 453.52, ALogP 5.66, HBA 6, HBD 1, PSA 64.86, QED 0.33
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cc(-n4cc(CCF)nn4)c4ccccc4n3)cc2)n1
InChIKey: WRLHTBBRLZXVDZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B assessed as reduction of [3H]-cAMP hydrolysis preincubated for 5 mins followed by [3H]-cAMP addition measured after 20 mins by scintillation proximity assay
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 505.56, ALogP 5.37, HBA 8, HBD 0, PSA 83.54, QED 0.28