lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccc(C)cc4)cc23)cc1OC
InChIKey: WSOTZUVCNVRMKZ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT D816V mutant (unknown origin)
Measurement: IC50 = 571.3 nM (pChEMBL 6.239999771118164)
Descriptors: MW 344.41, ALogP 5.22, HBA 3, HBD 1, PSA 47.14, QED 0.55
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(-c4ccc(OC)c(OC)c4)c3c2)cc1
InChIKey: BLMJBIFYLHAJRU-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT D816V mutant (unknown origin)
Measurement: IC50 = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 360.41, ALogP 4.92, HBA 4, HBD 1, PSA 56.37, QED 0.55
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2CCCCC2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: UHNYITHLNFUAIN-VTNASVEKSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of proteasome subunit beta-2i in human Raji cells using BODIPY- epoxomicin by fluorescent densitometry
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 586.73, ALogP 1.37, HBA 8, HBD 3, PSA 138.6, QED 0.28
Compound (SMILES): CC1=C(C(=O)N[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)Cc2ccccc21
InChIKey: ADBUEVSHEJICCM-LZNHGOJSSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of proteasome subunit beta-2i in human Raji cells using BODIPY- epoxomicin by fluorescent densitometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 618.73, ALogP 3.82, HBA 5, HBD 4, PSA 132.69, QED 0.18
Compound (SMILES): CC1=C(C(=O)N[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC2CCCCC2)C(=O)[C@@]2(C)CO2)Cc2ccccc21
InChIKey: HCSMZVMWZMSHSC-LZNHGOJSSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of proteasome subunit beta-2i in human Raji cells using BODIPY- epoxomicin by fluorescent densitometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 624.78, ALogP 4.54, HBA 5, HBD 4, PSA 132.69, QED 0.22
Compound (SMILES): CC(Nc1cccc(Cl)c1F)c1cc(C(=O)NCCN(C)C)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: GOYGSVJFUAFYBM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta assessed as depletion of ATP substrate by Ultra Glo luciferase assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 517.01, ALogP 2.79, HBA 8, HBD 2, PSA 91.21, QED 0.48
Compound (SMILES): CC(Nc1ccc(F)cc1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: ZCIKFKXYSZCGTE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta assessed as depletion of ATP substrate by Ultra Glo luciferase assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 439.49, ALogP 2.55, HBA 7, HBD 1, PSA 79.18, QED 0.66
Compound (SMILES): CC(Nc1ccc(F)c(F)c1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: HVSBKTAFBBXIGT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta assessed as depletion of ATP substrate by Ultra Glo luciferase assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 457.48, ALogP 2.68, HBA 7, HBD 1, PSA 79.18, QED 0.63
Compound (SMILES): C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: JWFASRFEZHUZFO-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta assessed as depletion of ATP substrate by Ultra Glo luciferase assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 457.48, ALogP 2.68, HBA 7, HBD 1, PSA 79.18, QED 0.63
Compound (SMILES): Cn1cc(-c2cc(C(O)(C(F)(F)F)C(F)(F)F)cnc2N2CCN(S(=O)(=O)c3ccc(N)nc3)CC2)cn1
InChIKey: HYRZJDXFIXBPRU-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 565.5, ALogP 2.28, HBA 9, HBD 2, PSA 130.47, QED 0.45
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3-c3cccnc3)CC2)cn1
InChIKey: WSCXEOSPTMGMGQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 562.5, ALogP 2.94, HBA 8, HBD 2, PSA 125.54, QED 0.46
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2CCCCC2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: UHNYITHLNFUAIN-ZMELPTPBSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of proteasome subunit beta-2i in human Raji cells using BODIPY- epoxomicin by fluorescent densitometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 586.73, ALogP 1.37, HBA 8, HBD 3, PSA 138.6, QED 0.28
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)C2=C(C)c3ccccc3C2)C(=O)N[C@@H](CC2CCCCC2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: SIXKXOYWBKFIOX-CIEAOGCXSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of proteasome subunit beta-2i in human Raji cells using BODIPY- epoxomicin by fluorescent densitometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 615.77, ALogP 4.07, HBA 6, HBD 3, PSA 126.13, QED 0.29
Compound (SMILES): C[C@@H](NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC1CCCCC1)C(=O)[C@@]1(C)CO1
InChIKey: FMJXPOZPHSABSV-LCFAYYECSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of proteasome subunit beta-2i in human Raji cells using BODIPY- epoxomicin by fluorescent densitometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 595.74, ALogP 1.85, HBA 7, HBD 4, PSA 145.16, QED 0.26
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)C2=C(C)c3ccccc3C2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: ZMKRLIQLFDZOLS-CIEAOGCXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteosome beta 5 in human MOLT4 cells by ELISA
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 609.72, ALogP 3.34, HBA 6, HBD 3, PSA 126.13, QED 0.26
Compound (SMILES): CC1=C(C(=O)N[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc2ccccc2)Cc2ccccc21
InChIKey: FPVBNNFRXFWSAH-MLOMRDSWSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of proteasome subunit beta-2i in human Raji cells using BODIPY- epoxomicin by fluorescent densitometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 638.79, ALogP 4.02, HBA 5, HBD 4, PSA 137.23, QED 0.19
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@H](C)NC(=O)CN=[N+]=[N-])C(=O)N[C@@H](CC1CCCCC1)C(=O)[C@@]1(C)CO1
InChIKey: BYGWQGGWZMNGGA-MDEFBCHOSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of proteasome subunit beta-1i in human RPMI8226 cells using BODIPY-NC001 by fluorescent densitometry
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 611.69, ALogP 2.53, HBA 7, HBD 3, PSA 185.97, QED 0.11
Compound (SMILES): CCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(CO[Si](C)(C)C(C)(C)C)CO1
InChIKey: OHYPIFPQEYUPDQ-RLSLOFABSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of proteasome subunit beta-1i in human Raji cells using BODIPY- epoxomicin by fluorescent densitometry
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 484.75
Compound (SMILES): CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3cccc(Oc4ccccc4)c3)ccc2O1
InChIKey: FVEHYQSBYVXTOO-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of human ABHD6 expressed in HEK293T cell membranes assessed as reduction in glycerol production using 2-arachidonoyl glycerol substrate
Measurement: Ki = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 481.57, ALogP 4.86, HBA 5, HBD 1, PSA 93.14, QED 0.49
Compound (SMILES): CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3ccc(Oc4ccccc4)cc3)ccc2O1
InChIKey: FOEGBOXMDBPYEV-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6WQJ1
Assay: Inhibition of MB064 labeling of DAGLalpha in mouse brain homogenates by activity based protein profiling assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 481.57, ALogP 4.86, HBA 5, HBD 1, PSA 93.14, QED 0.49
Compound (SMILES): CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)ccc2O1
InChIKey: SJMLZXITFYDBMT-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of human ABHD6 expressed in HEK293T cell membranes assessed as reduction in glycerol production using 2-arachidonoyl glycerol substrate
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 550.56, ALogP 5.27, HBA 6, HBD 1, PSA 106.03, QED 0.41
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCCc1ccc(F)cc1
InChIKey: SFPSQBFPUCFLEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor by liquid scintillation counting
Measurement: Ki = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 387.93, ALogP 5.32, HBA 2, HBD 1, PSA 23.47, QED 0.68
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCOc1ccc(F)cc1
InChIKey: AWIYLVWAILOVMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor by liquid scintillation counting
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 389.9, ALogP 4.76, HBA 3, HBD 1, PSA 32.7, QED 0.72
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCSc1ccc(F)cc1
InChIKey: MPWWGTFDWDZHRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor by liquid scintillation counting
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 405.97, ALogP 5.48, HBA 3, HBD 1, PSA 23.47, QED 0.51
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCSc1cccc(F)c1
InChIKey: QOECKZUXJGSVMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor by liquid scintillation counting
Measurement: Ki = 917 nM (pChEMBL 6.039999961853027)
Descriptors: MW 405.97, ALogP 5.48, HBA 3, HBD 1, PSA 23.47, QED 0.51
Compound (SMILES): OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCSc1ccccc1F
InChIKey: QHLAPIQLWATZKM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor by liquid scintillation counting
Measurement: Ki = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 405.97, ALogP 5.48, HBA 3, HBD 1, PSA 23.47, QED 0.51
Compound (SMILES): O=C1Cc2ccccc2N1CC/C=C/CCN1CCc2ccccc2C1
InChIKey: ZTJGIOBVCNIDTE-OWOJBTEDSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 expressed in HEK-293 cells after 120 mins by scintillation spectrometry
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 346.47, ALogP 3.97, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): O=C1Cc2ccccc2N1CC/C=C/CCN1CC[C@H]2CCCC[C@@H]2C1
InChIKey: STLOWRIFEMHPHS-QTNQTPCRSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 expressed in HEK-293 cells after 120 mins by scintillation spectrometry
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 352.52, ALogP 4.42, HBA 2, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): Cc1ccc(O)cc1-n1c(N)c(C(N)=O)c2nc3ccccc3nc21
InChIKey: ZHMCGBRGDVCXLS-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal human recombinant PKMYT1 (76 to 362 residues) expressed in Escherichia coli (DE3) RIL preincubated with compound for 15 mins in presence of ATP followed by 1 hr incubation by ADP-glo luminescence assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 333.35, ALogP 2.27, HBA 6, HBD 3, PSA 120.05, QED 0.52
Compound (SMILES): CN1CCN(C(=O)c2cncnc2Oc2cc(Cl)ccc2Cl)c2ccccc21
InChIKey: NHEYHWKFXOLIOV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsome
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 415.28, ALogP 4.67, HBA 5, HBD 0, PSA 58.56, QED 0.62
Compound (SMILES): CN1CCN(C(=O)c2cnc(O)nc2Oc2cc(Cl)ccc2Cl)c2ccccc21
InChIKey: ONHFEABHFHNJOU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsome
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 431.28, ALogP 4.38, HBA 6, HBD 1, PSA 78.79, QED 0.66
Compound (SMILES): CN1CCN(C(=O)C2(C(=O)Nc3cc(Cl)ccc3Cl)CC2)c2ccccc21
InChIKey: KWWIBMICKVLCQR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsome
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 404.3, ALogP 4.2, HBA 3, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): O=C(Cn1c(CCNC(=O)c2ccccc2)nc2ccccc21)Nc1ccc2c(c1)CCC2
InChIKey: LOOXCVLUAQARJE-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at recombinant human NOD2 expressed in HEK293 cells assessed as inhibition of MDP-induced IL8 release measured after 24 hrs by HTRF assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 438.53, ALogP 4.14, HBA 4, HBD 2, PSA 76.02, QED 0.46
Compound (SMILES): COc1ccc(CC(=O)NC(=N)N[C@H](Cc2ccccc2)C(=O)NCCN2C(=O)c3ccccc3C2=O)cc1OC
InChIKey: ZVHZJFRBDYJHEP-HSZRJFAPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In-Vitro Fluorescence Assay: In order to identify modulators of cathepsin D activity, a continuous enzymatic test was carried out with a synthetic peptide which carries a fluorescent group (MCA=(7-methoxycoumarin-4-yl)acetyl) which is quenched by energy transfer from a Dpn (2,4 dinitrophenyl) group on the same molecule, in Greiner 384-well nb microtitre plates. Cleavage of the peptidic substrate by cathepsin D causes an increase in the fluorescence intensity. In order to determine the efficacy of substances, the time-dependent increase in the fluorescence intensity in the presence of the substance was compared with the time-dependent increase in fluorescence in the absence of substances. The reference substance used was pepstatin A (Sigma-Aldrich). The substrate used was MCA-GKPILFFRLK(Dnp)d-RNH2 (Enzo Life Sciences, Lörrach). The enzyme employed was cathepsin D isolated from the human liver (Sigma-Aldrich) in a final concentration of 1.4 nM. The test was carried out in 100 mM sodium acetate buffer, 1.25% (v/v) of DMSO, 0.25% (w/v) of Chaps, pH 5.5. 2 μl of each substance solution with serially diluted substance concentration were added to in each case 4 μl of cathepsin D solution and incubated at room temperature for 10 min. The reaction was started by addition of 2 μl of substrate solution (final concentration 5 μM). After carrying out a starting-point fluorescence measurement (excitation wavelength 340 nm/emission wavelength 450 nm) using an Envision multilabel reader (Perkin Elmer), the reaction was incubated at room temperature for 60 min. The amount of peptide fragment cleaved off during the reaction time was subsequently measured by determination of the increase in the fluorescence intensity at 450 nm (excitation wavelength 340 nm).
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 557.61, ALogP 1.91, HBA 7, HBD 4, PSA 149.92, QED 0.16
Compound (SMILES): COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)cc1OC
InChIKey: IZIUZEPBXLRZLW-JOCHJYFZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D in bovine cartilage explants assessed as reduction in sulphated GAGs level after 3 days by spectrophotometric 1,9-dimethylmethylene blue shift assay based glycosaminoglycan release method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 534.61, ALogP 2.83, HBA 7, HBD 4, PSA 131, QED 0.21
Compound (SMILES): COc1cc(CNC(=O)[C@@H](CC2CCCCC2)NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)ccc1F
InChIKey: BJXPQZHOHBSDED-JOCHJYFZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D in bovine cartilage explants assessed as reduction in sulphated GAGs level after 3 days by spectrophotometric 1,9-dimethylmethylene blue shift assay based glycosaminoglycan release method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 528.63, ALogP 3.69, HBA 6, HBD 4, PSA 121.77, QED 0.26
Compound (SMILES): COc1cc(CNC(=O)[C@@H](CC(C)C)NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)ccc1F
InChIKey: DMSOTNGMODOHJR-LJQANCHMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D in bovine cartilage explants assessed as reduction in sulphated GAGs level after 3 days by spectrophotometric 1,9-dimethylmethylene blue shift assay based glycosaminoglycan release method
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 488.56, ALogP 2.77, HBA 6, HBD 4, PSA 121.77, QED 0.29
Compound (SMILES): COc1cc(CNC(=O)[C@@H](CC2CCCCC2)NC(=N)NC(=O)Cc2cc(OC)c(OC)cc2Br)ccc1F
InChIKey: ASRZOKKKEGIGOW-JOCHJYFZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D in bovine cartilage explants assessed as reduction in sulphated GAGs level after 3 days by spectrophotometric 1,9-dimethylmethylene blue shift assay based glycosaminoglycan release method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 607.52, ALogP 4.45, HBA 6, HBD 4, PSA 121.77, QED 0.22
Compound (SMILES): C#CCOc1ccc2oc(=O)ccc2c1
InChIKey: BJPVWUGQYQUNTC-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 69.2 nM (pChEMBL 7.159999847412109)
Descriptors: MW 200.19, ALogP 1.8, HBA 3, HBD 0, PSA 39.44, QED 0.55
Compound (SMILES): CCN(CCC(=O)NCCCNc1c2c(nc3ccccc13)CCCC2)C1CCCCC1
InChIKey: GDXNXPQGVOTDDZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor complex by Lineweaver-Burk plot
Measurement: Ki = 80.4 nM (pChEMBL 7.090000152587891)
Descriptors: MW 436.64, ALogP 5.08, HBA 4, HBD 2, PSA 57.26, QED 0.51
Compound (SMILES): CCN(CCC(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2)C1CCCCC1
InChIKey: MNXZMODOWBSHCE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor complex by Lineweaver-Burk plot
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 450.67, ALogP 5.47, HBA 4, HBD 2, PSA 57.26, QED 0.45
Compound (SMILES): O=C(Cc1cc(=O)oc2cc(O)ccc12)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: NZAHEPIMJGOXMA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor complex by Lineweaver-Burk plot
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 471.56, ALogP 4.48, HBA 6, HBD 3, PSA 104.46, QED 0.26
Compound (SMILES): O=C(Cc1cc(=O)oc2cc(O)ccc12)NNC(=S)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: LSJUOQUGCKLCKO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor complex by Lineweaver-Burk plot
Measurement: Ki = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 474.54, ALogP 3.49, HBA 6, HBD 4, PSA 116.49, QED 0.2
Compound (SMILES): O=C(Cc1cc(=O)oc2cc(O)ccc12)N/N=C1\SCC(=O)N1c1c2c(nc3ccccc13)CCCC2
InChIKey: RIKRBQRHKWZGBG-IKPAITLHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor complex by Lineweaver-Burk plot
Measurement: Ki = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 514.56, ALogP 3.64, HBA 8, HBD 2, PSA 125.1, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN=C2c2ccc(F)cc2)cc1
InChIKey: JGUIZDSDTXOOHV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 9726 nM (pChEMBL 5.010000228881836)
Descriptors: MW 319.36, ALogP 1.74, HBA 4, HBD 1, PSA 75.76, QED 0.94
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN=C2c2ccc(Cl)cc2)cc1
InChIKey: XEDQBNJZQCYXQJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 8142 nM (pChEMBL 5.090000152587891)
Descriptors: MW 335.82, ALogP 2.25, HBA 4, HBD 1, PSA 75.76, QED 0.93
Compound (SMILES): C=CCN1C(=O)C=C(C)OS1(=O)=O
InChIKey: STJZIODHBBRVOP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped flow CO2 hydration method
Measurement: Ki = 114.4 nM (pChEMBL 6.940000057220459)
Descriptors: MW 203.22, ALogP 0.18, HBA 4, HBD 0, PSA 63.68, QED 0.6
Compound (SMILES): C=CCOC1=NS(=O)(=O)OC(C)=C1
InChIKey: FXVFRXSUGVKOEK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped flow CO2 hydration method
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 203.22, ALogP 0.77, HBA 4, HBD 0, PSA 64.96, QED 0.62
Compound (SMILES): C#CCOC1=NS(=O)(=O)OC(C)=C1
InChIKey: RGEJTOGJSXQUFN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped flow CO2 hydration method
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 201.2, ALogP 0.21, HBA 4, HBD 0, PSA 64.96, QED 0.57
Compound (SMILES): CC1=CC(OCC#N)=NS(=O)(=O)O1
InChIKey: YLSJFAIUHLKODO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped flow CO2 hydration method
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 202.19, ALogP 0.1, HBA 5, HBD 0, PSA 88.75, QED 0.6
Compound (SMILES): CC(=O)CN1C(=O)C=C(C)OS1(=O)=O
InChIKey: UONGHJMLZKSCRB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped flow CO2 hydration method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 219.22, ALogP -0.42, HBA 5, HBD 0, PSA 80.75, QED 0.63
Compound (SMILES): CC(=O)COC1=NS(=O)(=O)OC(C)=C1
InChIKey: XKYXBFJJUICKDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped flow CO2 hydration method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 219.22, ALogP 0.17, HBA 5, HBD 0, PSA 82.03, QED 0.66
Compound (SMILES): CCOC(=O)CN1C(=O)C=C(C)OS1(=O)=O
InChIKey: ZQTQKPGGXJMGJC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped flow CO2 hydration method
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 249.24, ALogP -0.44, HBA 6, HBD 0, PSA 89.98, QED 0.63
Compound (SMILES): CCOC(=O)COC1=NS(=O)(=O)OC(C)=C1
InChIKey: GXUFZUKCBVLTBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped flow CO2 hydration method
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 249.24, ALogP 0.14, HBA 6, HBD 0, PSA 91.26, QED 0.66
Compound (SMILES): CC1=CC(=O)N(Cc2ccccc2[N+](=O)[O-])S(=O)(=O)O1
InChIKey: ACBFQLARQWFZLU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped flow CO2 hydration method
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 298.28, ALogP 1.1, HBA 6, HBD 0, PSA 106.82, QED 0.61
Compound (SMILES): CC1=CC(OCc2ccccc2[N+](=O)[O-])=NS(=O)(=O)O1
InChIKey: GYSYOZZFLHSOSX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped flow CO2 hydration method
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 298.28, ALogP 1.69, HBA 6, HBD 0, PSA 108.1, QED 0.62
Compound (SMILES): CC1=CC(=O)N(Cc2cccc([N+](=O)[O-])c2)S(=O)(=O)O1
InChIKey: KBGOJRMOFZLHSG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped flow CO2 hydration method
Measurement: Ki = 266.6 nM (pChEMBL 6.570000171661377)
Descriptors: MW 298.28, ALogP 1.1, HBA 6, HBD 0, PSA 106.82, QED 0.61
Compound (SMILES): CC1=CC(OCc2cccc([N+](=O)[O-])c2)=NS(=O)(=O)O1
InChIKey: GSNJBZLYQBPNQU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped flow CO2 hydration method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 298.28, ALogP 1.69, HBA 6, HBD 0, PSA 108.1, QED 0.62
Compound (SMILES): CC1=CC(OCc2ccccc2Br)=NS(=O)(=O)O1
InChIKey: GQZLGRRVAKMING-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped flow CO2 hydration method
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 332.17, ALogP 2.54, HBA 4, HBD 0, PSA 64.96, QED 0.83
Compound (SMILES): CC1=CC(=O)N(Cc2cccc(Br)c2)S(=O)(=O)O1
InChIKey: TUBFVHATPUIESO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped flow CO2 hydration method
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 332.17, ALogP 1.96, HBA 4, HBD 0, PSA 63.68, QED 0.83
Compound (SMILES): CC1=CC(=O)N(Cc2ccccc2F)S(=O)(=O)O1
InChIKey: GJIIUANEOVNEDJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped flow CO2 hydration method
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 271.27, ALogP 1.33, HBA 4, HBD 0, PSA 63.68, QED 0.81
Compound (SMILES): CC1=CC(=O)N(Cc2cccc(F)c2)S(=O)(=O)O1
InChIKey: GUPXEGIUUNRLST-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped flow CO2 hydration method
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 271.27, ALogP 1.33, HBA 4, HBD 0, PSA 63.68, QED 0.81
Compound (SMILES): CC1=CC(OCc2cccc(F)c2)=NS(=O)(=O)O1
InChIKey: SFDZJNGLOLLYOG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped flow CO2 hydration method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 271.27, ALogP 1.92, HBA 4, HBD 0, PSA 64.96, QED 0.82
Compound (SMILES): CC1=CC(=O)N(Cc2c(F)cccc2F)S(=O)(=O)O1
InChIKey: BPKVXAKFVAFVAU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped flow CO2 hydration method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 289.26, ALogP 1.47, HBA 4, HBD 0, PSA 63.68, QED 0.83
Compound (SMILES): Cc1c(C(=O)NCCCCNCc2ccc(CNCCCCNC(=O)c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3C)cc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: DYXKDMRDRFIOPR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H] CP-55,940 from human CB2 receptor expressed in HEK cells at 10 uM after 3 hrs by scintillation counting
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 1005.71
Compound (SMILES): Cc1c(C(=O)NCCCCNCc2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: QQEVIUNXMFLAMF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H] CP-55,940 from human CB2 receptor expressed in HEK cells at 10 uM after 3 hrs by scintillation counting
Measurement: Ki = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 541.91, ALogP 7.11, HBA 4, HBD 2, PSA 58.95, QED 0.21
Compound (SMILES): Cc1c(C(=O)NCCCCCCCCNCc2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: ONBPONFRDDTIII-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H] CP-55,940 from human CB2 receptor expressed in HEK cells at 10 uM after 3 hrs by scintillation counting
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 598.02, ALogP 8.67, HBA 4, HBD 2, PSA 58.95, QED 0.14
Compound (SMILES): CC1=CC(=O)N(Cc2ccc(C#N)cc2)S(=O)(=O)O1
InChIKey: JVZURBDGHMCQTR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped flow CO2 hydration method
Measurement: Ki = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 278.29, ALogP 1.07, HBA 5, HBD 0, PSA 87.47, QED 0.81
Compound (SMILES): CC1=CC(=O)N(CC(=O)c2ccccc2)S(=O)(=O)O1
InChIKey: FATGRSGTHGRNLV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped flow CO2 hydration method
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 281.29, ALogP 0.88, HBA 5, HBD 0, PSA 80.75, QED 0.77
Compound (SMILES): CC1=CC(OCC(=O)c2ccccc2)=NS(=O)(=O)O1
InChIKey: OXMJYOFQUURVNY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped flow CO2 hydration method
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 281.29, ALogP 1.46, HBA 5, HBD 0, PSA 82.03, QED 0.78
Compound (SMILES): CC1=CC(=O)N(CC(=O)c2cccc([N+](=O)[O-])c2)S(=O)(=O)O1
InChIKey: GPFJEIGENNWDHM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 by stopped flow CO2 hydration method
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 326.29, ALogP 0.78, HBA 7, HBD 0, PSA 123.89, QED 0.45
Compound (SMILES): O=C(CC(=O)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1)Nc1ccc(F)cc1
InChIKey: LILXUVCZUBSSFA-ZDLGFXPLSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of Aurora C (unknown origin) using H-LRRASLG substrate by radioisotope-based P81 filter-binding assay
Measurement: IC50 = 67.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 404.4, ALogP 3.61, HBA 3, HBD 4, PSA 103.09, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)CC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)cc1
InChIKey: KYUVHMJSNAFPKK-ODLFYWEKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 (unknown origin) using EAIYAAPFAKKK substrate by radioisotope-based P81 filter-binding assay
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 416.44, ALogP 3.48, HBA 4, HBD 4, PSA 112.32, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)CC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)O)c2C)cc1
InChIKey: LFKPJUFFMOTFRX-ODLFYWEKSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of Aurora C (unknown origin) using H-LRRASLG substrate by radioisotope-based P81 filter-binding assay
Measurement: IC50 = 153.5 nM (pChEMBL 6.809999942779541)
Descriptors: MW 488.5, ALogP 3.8, HBA 5, HBD 5, PSA 149.62, QED 0.25
Compound (SMILES): COc1ccc(NC(=O)CC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)NCCN3CCCC3)c2C)cc1
InChIKey: HYDSSXBBNYALNP-UQQQWYQISA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin) using EAIYAAPFAKKK substrate by radioisotope-based P81 filter-binding assay
Measurement: IC50 = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 584.68, ALogP 3.93, HBA 6, HBD 5, PSA 144.66, QED 0.18
Compound (SMILES): O=C1Nc2cc(NC(=O)c3c[nH]cc(-c4ccccc4F)c3=O)ccc2/C1=C/c1ccc[nH]1
InChIKey: QBOWGZQRUNUQGL-ZDLGFXPLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) using Vivid OOMR substrate
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 440.43, ALogP 4.25, HBA 3, HBD 4, PSA 106.85, QED 0.36
Compound (SMILES): COc1ccc2c(c1)NC1(CCN(C(=O)c3ccc(OC)c(N(C)C)c3)CC1)c1cccn1-2
InChIKey: CSGMIVCOTWOCPC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 channel expressed in HEK293 cells by whole cell voltage clamp technique
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 446.55, ALogP 4.12, HBA 6, HBD 1, PSA 58.97, QED 0.65
Compound (SMILES): NC1=NCC(C(=O)O)CC1
InChIKey: VUZAUNZSDCMUTH-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Agonist activity at human GABAA rho1 expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 142.16, ALogP -0.16, HBA 3, HBD 2, PSA 75.68, QED 0.53
Compound (SMILES): NC1=NCC(C(=O)O)CN1
InChIKey: PZWMQJZDDYQYGN-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Agonist activity at human GABAA rho1 expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 143.15, ALogP -1.39, HBA 4, HBD 3, PSA 87.71, QED 0.42
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cc(-n3cc(-c4cc(OC)cc(OC)c4)nn3)ccc2O)c1
InChIKey: NAEAGLUMQZLQJC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using [33P]-ATP and 10 uM ATP after 2 hrs
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 474.47, ALogP 3.7, HBA 9, HBD 2, PSA 124.8, QED 0.39
Compound (SMILES): O=c1c2ccc(F)cc2sn1-c1ccc(F)cc1
InChIKey: XGDSSFHFTNABSE-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: Inhibition of phosphomannose isomerase (unknown origin)
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 263.27, ALogP 3.33, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cn3ccccc3n2)CC1
InChIKey: KDYAMWXNWWOJBI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity against human D3R expressed in CHO cells assessed as inhibition of quinpirole-induced mitogenesis after 24 hrs by [3H]thymidine uptake assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 407.52, ALogP 2.68, HBA 6, HBD 1, PSA 62.11, QED 0.58
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cn2ccccc2n1
InChIKey: NOUYXTFEXJHBRE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity against human D3R expressed in CHO cells assessed as inhibition of quinpirole-induced mitogenesis after 24 hrs by [3H]thymidine uptake assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 446.38, ALogP 3.97, HBA 5, HBD 1, PSA 52.88, QED 0.56
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cn2ccccc2n1
InChIKey: UDOZPIGWNKAYKX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity against D3R in human U2OS cells assessed as inhibition of (+)-PD128907-induced beta-arrestin translocation by beta-galactosidase based beta-arrestin recruitment assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 445.49, ALogP 3.69, HBA 5, HBD 1, PSA 52.88, QED 0.56
Compound (SMILES): O=C(NCCCCN1CCN(c2ccnc3ccccc23)CC1)c1cn2ccccc2n1
InChIKey: OWKWAFZWCZQWNM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity against human D3R expressed in CHO cells assessed as inhibition of quinpirole-induced mitogenesis after 24 hrs by [3H]thymidine uptake assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 428.54, ALogP 3.21, HBA 6, HBD 1, PSA 65.77, QED 0.46
Compound (SMILES): O=C(NCCCCN1CCN(c2ncnc3ccccc23)CC1)c1cn2ccccc2n1
InChIKey: HISGEOZMKTZBBP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity against human D3R expressed in CHO cells assessed as inhibition of quinpirole-induced mitogenesis after 24 hrs by [3H]thymidine uptake assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 429.53, ALogP 2.61, HBA 7, HBD 1, PSA 78.66, QED 0.46
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cn4ccccc4n3)CC2)cc(C(F)(F)F)n1
InChIKey: MGDSRFOVDPARJD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from wild type human D2R expressed in HEK293 cell membranes by gamma counting method
Measurement: Ki = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 503.57, ALogP 3.77, HBA 7, HBD 1, PSA 78.66, QED 0.49
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cc4ccccc4[nH]3)CC2)cc(C(F)(F)F)n1
InChIKey: BNYKYKBRFUPQSI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity against human D2LR expressed in CHOK1 cells assessed as inhibition of pergolide-induced beta-arrestin translocation by beta-galactosidase based beta-arrestin recruitment assay
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 502.59, ALogP 4.61, HBA 5, HBD 2, PSA 77.15, QED 0.46
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3nc4ccccc4[nH]3)CC2)cc(C(F)(F)F)n1
InChIKey: GZSHNIANTLMMJR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity against human D2R expressed in CHO cells assessed as inhibition of quinpirole-induced mitogenesis after 24 hrs by [3H]thymidine uptake assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 503.57, ALogP 4, HBA 6, HBD 2, PSA 90.04, QED 0.47
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cn4cccnc4n3)CC2)cc(C(F)(F)F)n1
InChIKey: RJRFHPUWQFNLFN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity against human D2R expressed in CHO cells assessed as inhibition of quinpirole-induced mitogenesis after 24 hrs by [3H]thymidine uptake assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 504.56, ALogP 3.17, HBA 8, HBD 1, PSA 91.55, QED 0.49
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cn4ccncc4n3)CC2)cc(C(F)(F)F)n1
InChIKey: VRHJRFPPAACNSV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity against human D2R expressed in CHO cells assessed as inhibition of quinpirole-induced mitogenesis after 24 hrs by [3H]thymidine uptake assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 504.56, ALogP 3.17, HBA 8, HBD 1, PSA 91.55, QED 0.49
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cn4nc(Cl)ccc4n3)CC2)cc(C(F)(F)F)n1
InChIKey: VCZAICHKRVTUHW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity against human D2R expressed in CHO cells assessed as inhibition of quinpirole-induced mitogenesis after 24 hrs by [3H]thymidine uptake assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 539.01, ALogP 3.82, HBA 8, HBD 1, PSA 91.55, QED 0.46
Compound (SMILES): CN(C)Cc1c(C(=O)NCCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)[nH]c2ccccc12
InChIKey: DKBPQSXNYNGHQK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity against D3R in human U2OS cells assessed as inhibition of (+)-PD128907-induced beta-arrestin translocation by beta-galactosidase based beta-arrestin recruitment assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 559.68, ALogP 4.67, HBA 6, HBD 2, PSA 80.39, QED 0.37
Compound (SMILES): O=c1c2cc(OCCCN3CCCCCC3)ccc2nc2n1CCc1ccccc1-2
InChIKey: CMHSZUJWIWDLDH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 403.53, ALogP 4.26, HBA 5, HBD 0, PSA 47.36, QED 0.6
Compound (SMILES): O=c1c2cc(OCCCN3CCCC3)ccc2nc2n1CCc1ccccc1-2
InChIKey: HNMLEEQDOJHSLD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 375.47, ALogP 3.48, HBA 5, HBD 0, PSA 47.36, QED 0.64
Compound (SMILES): c1cc2c(cc1OCCCN1CCCCC1)CN1CCCC1=N2
InChIKey: UVYNECUSQBZMSD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human H3 receptor
Measurement: Ki = 76.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 313.45, ALogP 3.58, HBA 4, HBD 0, PSA 28.07, QED 0.78
Compound (SMILES): O=c1c2cc(OCCCN3CCCCC3)ccc2nc2n1Cc1ccccc1-2
InChIKey: GDJCEVNDAZNLPF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 375.47, ALogP 3.68, HBA 5, HBD 0, PSA 47.36, QED 0.5
Compound (SMILES): O=c1c2cc(OCCCN3CCCCCC3)ccc2nc2n1Cc1ccccc1-2
InChIKey: PAUUUEWXSGQDRD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 389.5, ALogP 4.07, HBA 5, HBD 0, PSA 47.36, QED 0.48
Compound (SMILES): O=c1c2cc(OCCCN3CCCC3)ccc2nc2n1Cc1ccccc1-2
InChIKey: QYRYFILGDDFGJJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 361.45, ALogP 3.29, HBA 5, HBD 0, PSA 47.36, QED 0.51
Compound (SMILES): CCN(CC)CCCOc1ccc2nc3n(c(=O)c2c1)Cc1ccccc1-3
InChIKey: MIPWRXSZLNVAKQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 363.46, ALogP 3.54, HBA 5, HBD 0, PSA 47.36, QED 0.47
Compound (SMILES): O=c1c2cc(OCCCN3CCc4ccccc4C3)ccc2nc2n1Cc1ccccc1-2
InChIKey: VKOZVVGTANTLFS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 423.52, ALogP 4.25, HBA 5, HBD 0, PSA 47.36, QED 0.4
Compound (SMILES): O=c1c2cc(OCCCn3ccnc3)ccc2nc2n1Cc1ccccc1-2
InChIKey: FNPVIOSBFNALDE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 9110 nM (pChEMBL 5.039999961853027)
Descriptors: MW 358.4, ALogP 3.09, HBA 6, HBD 0, PSA 61.94, QED 0.45
Compound (SMILES): O=c1c2cc(OCCCN3CCCCC3)ccc2nc2n1CCc1ccccc1-2
InChIKey: MIQVJQGPYICMPP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 389.5, ALogP 3.87, HBA 5, HBD 0, PSA 47.36, QED 0.62
Compound (SMILES): CCN(CC)CCCOc1ccc2nc3n(c(=O)c2c1)CCc1ccccc1-3
InChIKey: VCKXKSQVWHZQHR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 669 nM (pChEMBL 6.170000076293945)
Descriptors: MW 377.49, ALogP 3.73, HBA 5, HBD 0, PSA 47.36, QED 0.59
Compound (SMILES): O=c1c2cc(OCCCN3CCc4ccccc4C3)ccc2nc2n1CCc1ccccc1-2
InChIKey: WGNYJTRBJZWNOW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 437.54, ALogP 4.45, HBA 5, HBD 0, PSA 47.36, QED 0.43
Compound (SMILES): O=c1c2cc(OCCCn3ccnc3)ccc2nc2n1CCc1ccccc1-2
InChIKey: WYDAWNYRRQAAEA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 8680 nM (pChEMBL 5.059999942779541)
Descriptors: MW 372.43, ALogP 3.29, HBA 6, HBD 0, PSA 61.94, QED 0.5
Compound (SMILES): O=c1c2cc(OCCCN3CCCCC3)ccc2nc2n1CCCc1ccccc1-2
InChIKey: PFYRGBJRPBPVMS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 403.53, ALogP 4.26, HBA 5, HBD 0, PSA 47.36, QED 0.6
Compound (SMILES): O=c1c2cc(OCCCN3CCCCCC3)ccc2nc2n1CCCc1ccccc1-2
InChIKey: XSSSDRLEDOFMQY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 417.55, ALogP 4.65, HBA 5, HBD 0, PSA 47.36, QED 0.57
Compound (SMILES): O=c1c2cc(OCCCN3CCCC3)ccc2nc2n1CCCc1ccccc1-2
InChIKey: ILRYAGJOBSWSSP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 389.5, ALogP 3.87, HBA 5, HBD 0, PSA 47.36, QED 0.62
Compound (SMILES): CCN(CC)CCCOc1ccc2nc3n(c(=O)c2c1)CCCc1ccccc1-3
InChIKey: GLVFHGWUKQPBOF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 391.52, ALogP 4.12, HBA 5, HBD 0, PSA 47.36, QED 0.57
Compound (SMILES): O=c1c2cc(OCCCN3CCc4ccccc4C3)ccc2nc2n1CCCc1ccccc1-2
InChIKey: SRUBEYBHGYYIOR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 451.57, ALogP 4.84, HBA 5, HBD 0, PSA 47.36, QED 0.41