lovingscience/chembl-v37-raw-activities huggingface dataset:
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 = 280 nM (pChEMBL 6.550000190734863)
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(S(=O)(=O)C1CC1)C2
InChIKey: YVVXUESAUMDUNI-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 = 844 nM (pChEMBL 6.070000171661377)
Descriptors: MW 489.99, ALogP 2.87, HBA 8, HBD 1, PSA 117.44, QED 0.66
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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 485.97, ALogP 4.31, HBA 8, HBD 1, PSA 109.6, QED 0.68
Compound (SMILES): COc1ccc(CCOC(=O)C2(c3ccccc3)CCN(C)CC2)cc1OC
InChIKey: LREPVNCKBAPXFF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells after 2 hrs by liquid scintillation spectrometry analysis
Measurement: Ki = 6950 nM (pChEMBL 5.159999847412109)
Descriptors: MW 383.49, ALogP 3.45, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): COc1ccc(CCOC(=O)C2(c3ccccc3)CCN(C)CC2)cc1
InChIKey: OPURXCGDAMNMQI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells after 2 hrs by liquid scintillation spectrometry analysis
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 353.46, ALogP 3.44, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): COc1ccc(CCNC(=O)C2(c3ccccc3)CCN(C)CC2)cc1OC
InChIKey: WFVHJKOXFHWPIC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells after 2 hrs by liquid scintillation spectrometry analysis
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.5, ALogP 3.03, HBA 4, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): COc1ccc(CCNC(=O)C2(c3ccccc3)CCN(C)CC2)cc1
InChIKey: YSGQXZGDFDFWGM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells after 2 hrs by liquid scintillation spectrometry analysis
Measurement: Ki = 6970 nM (pChEMBL 5.159999847412109)
Descriptors: MW 352.48, ALogP 3.02, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): COc1ccc(CCC(=O)OCC2(c3ccccc3)CCN(C)CC2)cc1OC
InChIKey: YXGVPWUJZGXZLR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells after 2 hrs by liquid scintillation spectrometry analysis
Measurement: Ki = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 397.52, ALogP 3.84, HBA 5, HBD 0, PSA 48, QED 0.63
Compound (SMILES): COc1ccc(CCC(=O)OCC2(c3ccccc3)CCN(C)CC2)cc1
InChIKey: MOXAZUHAPUILEZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells after 2 hrs by liquid scintillation spectrometry analysis
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 367.49, ALogP 3.83, HBA 4, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): COc1ccc(CCC(=O)NCC2(c3ccccc3)CCN(C)CC2)cc1OC
InChIKey: GXZBAYCWADAORP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells after 2 hrs by liquid scintillation spectrometry analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 396.53, ALogP 3.42, HBA 4, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): COc1ccc(CCC(=O)NCC2(c3ccccc3)CCN(C)CC2)cc1
InChIKey: SFGNFMORMGLQMU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells after 2 hrs by liquid scintillation spectrometry analysis
Measurement: Ki = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 366.51, ALogP 3.41, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): COc1ccc(CCNC(=O)OCC2(c3ccccc3)CCN(C)CC2)cc1OC
InChIKey: IIMVXAUGGZVGEA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells after 2 hrs by liquid scintillation spectrometry analysis
Measurement: Ki = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 412.53, ALogP 3.64, HBA 5, HBD 1, PSA 60.03, QED 0.72
Compound (SMILES): COc1ccc(CCOC(=O)NCC2(c3ccccc3)CCN(C)CC2)cc1
InChIKey: IHSFSTYDYRRQHL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells after 2 hrs by liquid scintillation spectrometry analysis
Measurement: Ki = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 382.5, ALogP 3.63, HBA 4, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): COc1ccc(CCNC(=O)NCC2(c3ccccc3)CCN(C)CC2)cc1OC
InChIKey: CWMNPHKHIXRHRR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells after 2 hrs by liquid scintillation spectrometry analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 411.55, ALogP 3.21, HBA 4, HBD 2, PSA 62.83, QED 0.7
Compound (SMILES): COc1ccc(CCNC(=O)NCC2(c3ccccc3)CCN(C)CC2)cc1
InChIKey: LLZBHPGNKFIHAD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells after 2 hrs by liquid scintillation spectrometry analysis
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 381.52, ALogP 3.2, HBA 3, HBD 2, PSA 53.6, QED 0.77
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: Binding affinity to recombinant full length human CYP51 expressed in Escherichia coli incubated for 30 sec using [3H] labelled substrate by HPLC analysis
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
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) by cell based assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
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 recombinant human IDO1 assessed as conversion of N-formylkynurenine to kynurenine incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
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), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat liver KMO using [3,5-3H]-kynurenine substrate
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51657
Assay: Inhibition of recombinant rat 17beta HSD1 expressed in HEK293 cells using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
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: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51656
Assay: Inhibition of recombinant mouse 17beta HSD1 expressed in HEK293 cells using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
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: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51656
Assay: Inhibition of recombinant mouse 17beta HSD1 expressed in HEK293 cells using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
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: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51656
Assay: Inhibition of recombinant mouse 17beta HSD1 expressed in HEK293 cells using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 463.53, ALogP 4.87, HBA 5, HBD 1, PSA 74.68, QED 0.53
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)N[C@@H](Cc2ccc(-c3ccc(Cl)cc3)cc2)C1=O
InChIKey: OQKABKQHXVJGKK-XCZPVHLTSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Competitive binding affinity to Mcl-1 (unknown origin) preincubated for 30 mins followed by 5-FAM-Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 667.53, ALogP 5.15, HBA 7, HBD 2, PSA 155.79, QED 0.13
Compound (SMILES): O=C(NS(=O)(=O)c1cccc([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)N[C@@H](Cc2ccc(-c3ccc(Cl)cc3)cc2)C1=O
InChIKey: LPRJNULURVOLPV-NSOVKSMOSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Competitive binding affinity to Bcl-2 (unknown origin) preincubated for 30 mins followed by 5-FAM-Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 633.08, ALogP 4.49, HBA 7, HBD 2, PSA 155.79, QED 0.15
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)[C@H](Cc2ccccc2)N2C(=O)N[C@@H](Cc3ccc(-c4cccc(C)c4)cc3)C2=O)cc1
InChIKey: NQCKTLVJCZRTNE-KYJUHHDHSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Competitive binding affinity to Bcl-2 (unknown origin) preincubated for 30 mins followed by 5-FAM-Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 581.69, ALogP 4.55, HBA 5, HBD 2, PSA 112.65, QED 0.28
Compound (SMILES): Cc1cccc(-c2ccc(C[C@@H]3NC(=O)N([C@@H](Cc4ccccc4)C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)C3=O)cc2)c1
InChIKey: RKJXISLZPZCUCS-YTMVLYRLSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Competitive binding affinity to Bcl-2 (unknown origin) preincubated for 30 mins followed by 5-FAM-Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 647.11, ALogP 4.8, HBA 7, HBD 2, PSA 155.79, QED 0.14
Compound (SMILES): O=Cc1ccc(-c2ccc(C[C@@H]3NC(=O)N([C@@H](Cc4ccccc4)C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)C3=O)cc2)cc1
InChIKey: PBLHMWGKXSXLDD-YTMVLYRLSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Competitive binding affinity to Bcl-2 (unknown origin) preincubated for 30 mins followed by 5-FAM-Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 661.09, ALogP 4.31, HBA 8, HBD 2, PSA 172.86, QED 0.1
Compound (SMILES): O=C1NCCc2ccc(F)cc21
InChIKey: YEFGFHFWYZFNDW-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of PARP-10 (unknown origin) mediated ADP-ribosylation of SRPK2 by fluorescence analysis using 3 uM SRPK2 as a substrate
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: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of PARP-10 (unknown origin) mediated ADP-ribosylation of SRPK2 by fluorescence analysis using 3 uM SRPK2 as a substrate
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: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of PARP-10 (unknown origin) mediated ADP-ribosylation of SRPK2 by fluorescence analysis using 3 uM SRPK2 as a substrate
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 = 9300 nM (pChEMBL 5.03000020980835)
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 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 = 11500 nM (pChEMBL 4.940000057220459)
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: 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 = 12 nM (pChEMBL 7.920000076293945)
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 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
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 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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) co-incubated with substrate and protein
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 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
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: 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 = 8 nM (pChEMBL 8.100000381469727)
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 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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 40 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): Cc1ccccc1N1C(=O)/C(=C/c2cccc(OCc3ccc(C(=O)O)cc3)c2)SC1=S
InChIKey: SBUUWMLPOCXDGC-HMAPJEAMSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 461.56, ALogP 5.68, HBA 5, HBD 1, PSA 66.84, QED 0.38
Compound (SMILES): COc1ccccc1N1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)cc2)SC1=S
InChIKey: SYALXDPIEWWOEL-HMAPJEAMSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 477.56, ALogP 5.38, HBA 6, HBD 1, PSA 76.07, QED 0.36
Compound (SMILES): COc1ccccc1N1C(=O)/C(=C/c2cccc(OCc3ccc(C(=O)O)cc3)c2)SC1=S
InChIKey: QLPXUPVIXOBYSH-HMAPJEAMSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 477.56, ALogP 5.38, HBA 6, HBD 1, PSA 76.07, QED 0.36
Compound (SMILES): CCCCCCCCCCc1ccc(-c2noc([C@@H]3CCCN3C(=N)N)n2)cc1
InChIKey: DJZTVNJMUOGWHU-FQEVSTJZSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Scintillation Proximity Assay: SphK activity was measured by a scintillation proximity assay as previously described [1], the disclosure of which is incorporated herein. Briefly, recombinant SphK1 or SphK2 were expressed in Sf9 insect cells, crude homogenates were prepared and incubated in 96 well FlashPlates (Perkin-Elmer) in a buffer containing D-erythro-sphingosine and γ-[33P]ATP. The [33P]S1P product, which adheres to the plate wall, was quantified by scintillation counting. To assay ceramide kinase or diacylglycerol kinases, the recombinant proteins were incubated with γ-[32P]ATP and substrate (C6 ceramide or 1-Ohexadecyl-2-acetyl-sn-glycerol, respectively) and the lipid product, after recovery by organic extraction, was resolved by thin layer chromatography, detected by autoradiography, and quantified by liquid scintillation counting. These assays were performed with and without a fixed concentration of inhibitor and its effect on KM and Vmax determined.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 397.57, ALogP 5.45, HBA 4, HBD 2, PSA 92.03, QED 0.3
Compound (SMILES): CN(C)c1ccc(/C=C2\C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H](O6)C2=O)cc1
InChIKey: XJFPKGBBIGGHTH-BTUBRQENSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69,593 from human kappa opioid receptor expressed in CHO cell membranes by microbeta scintillation counting analysis
Measurement: Ki = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 472.59, ALogP 3.28, HBA 6, HBD 2, PSA 73.24, QED 0.67
Compound (SMILES): O=C1c2ccccc2CN1C1CCN(CC(O)COc2cccc(C(F)(F)F)c2)CC1
InChIKey: TTWDLOQNOSMNMX-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
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 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
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 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
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 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
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 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
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 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
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) assessed as thermal stabilization by sypro orange dye based thermal shift assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
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: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
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: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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: 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 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: 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 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: 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 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: 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 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: 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 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: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinA (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: 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 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: 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 = 1000 nM (pChEMBL 6)
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(N4CCCCC4)n3)cc2c1
InChIKey: OQIRNRXCCUYMFO-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA by fluorescence based assay using L-PyroGlu-Gly-Arg-pNA.HCl as substrate
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 319.41, ALogP 3.5, HBA 3, HBD 3, PSA 81.79, QED 0.51
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(C4(O)CCCCC4)n3)cc2c1
InChIKey: VXVYXKAPTSJLCT-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA by fluorescence based assay using L-PyroGlu-Gly-Arg-pNA.HCl as substrate
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA by fluorescence based assay using L-PyroGlu-Gly-Arg-pNA.HCl as substrate
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA by fluorescence based assay using L-PyroGlu-Gly-Arg-pNA.HCl as substrate
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 71.4 nM (pChEMBL 7.150000095367432)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 823 nM (pChEMBL 6.079999923706055)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 605 nM (pChEMBL 6.21999979019165)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 63.8 nM (pChEMBL 7.199999809265137)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 519 nM (pChEMBL 6.289999961853027)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 42.3 nM (pChEMBL 7.369999885559082)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 76.7 nM (pChEMBL 7.119999885559082)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 31.4 nM (pChEMBL 7.5)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 85.6 nM (pChEMBL 7.070000171661377)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 678 nM (pChEMBL 6.170000076293945)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 705 nM (pChEMBL 6.150000095367432)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 assessed as CO2 hydration activity by stopped-flow method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 338.43, ALogP 3.17, HBA 3, HBD 2, PSA 86.18, QED 0.72
Compound (SMILES): O=C(Cn1cc(CN(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)S(=O)(=O)c2cccc3cccnc23)nn1)Nc1ccc(C(=O)O)c(O)c1
InChIKey: GCWXIEBVWMNMSQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Competitive inhibition of GST-tagged PTP1B (unknown origin) by plate reader analysis using DiFMUP as substrate
Measurement: Ki = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 847.91, ALogP 5.74, HBA 12, HBD 5, PSA 245.45, QED 0.08
Compound (SMILES): CC1=CC(=O)C[C@@]2(C)[C@H]1CC[C@@]1(C)[C@H]2[C@@H](O)CC2=C([C@H](C)C[C@H](O)[C@@H](O)C(C)(C)O)CC[C@@]21C
InChIKey: DCYOPZMJKBYLCO-QJDZRUNDSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of FXR (unknown origin) transfected in HepG2 cells co-expressing pBSEP/pGL4.74 incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 5640 nM (pChEMBL 5.25)
Descriptors: MW 474.68, ALogP 4.32, HBA 5, HBD 4, PSA 97.99, QED 0.44
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2
InChIKey: MATYDNFWBAVIBC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Competitive inhibition of human recombinant AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 49.5 nM (pChEMBL 7.300000190734863)
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
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
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
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
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
Measurement: IC50 = 0.1 nM (pChEMBL 10)
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
Measurement: IC50 = 54.3 nM (pChEMBL 7.260000228881836)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR incubated for 2 hrs by Kinase-Glo luminescent kinase assay
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: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human full-length PDE4B1 using AM-Cyclic-3',5'-AMP after 60 mins by fluorescence polarization assay
Measurement: IC50 = 976 nM (pChEMBL 6.010000228881836)
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 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 = 4090 nM (pChEMBL 5.389999866485596)
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 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 = 460 nM (pChEMBL 6.340000152587891)
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 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 = 1010 nM (pChEMBL 6)
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 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 = 2220 nM (pChEMBL 5.650000095367432)
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 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 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 498.56, ALogP 5.64, HBA 7, HBD 0, PSA 71.29, QED 0.22