lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@@H]1C[C@@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: JFUBTJMMAHQVJI-DJSGYFEHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.34, ALogP 1.86, HBA 4, HBD 2, PSA 67.17, QED 0.89
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3cnc4c(N)ncnc43)cc2)cc1
InChIKey: INQBVHWEOAKYED-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.56, ALogP 4.83, HBA 8, HBD 3, PSA 128.57, QED 0.34
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3cnc(C)c3)cc2)cc1
InChIKey: HEQHRPBZBOEOFA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.54, ALogP 5.62, HBA 5, HBD 2, PSA 76.77, QED 0.44
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3ccnc3)cc2)cc1
InChIKey: UFUDJJBHRBMKDD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 414.51, ALogP 5.31, HBA 5, HBD 2, PSA 76.77, QED 0.48
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3cnnc3)cc2)cc1
InChIKey: QWBIFVYQZVMANV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 415.5, ALogP 4.7, HBA 6, HBD 2, PSA 89.66, QED 0.51
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3nnc(S)n3C)cc2)cc1
InChIKey: LCGWKKYPAXXXPK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.6, ALogP 5.21, HBA 7, HBD 3, PSA 89.66, QED 0.36
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3cnc(Cl)c3Cl)cc2)cc1
InChIKey: FJBJLLWDMQHEBQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.4, ALogP 6.61, HBA 5, HBD 2, PSA 76.77, QED 0.34
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3cncc3C)cc2)cc1
InChIKey: JSUVAYVYZLLXNX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.54, ALogP 5.62, HBA 5, HBD 2, PSA 76.77, QED 0.44
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3csnn3)cc2)cc1
InChIKey: IRSCZNCGMYWXAY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.55, ALogP 5.64, HBA 6, HBD 2, PSA 84.73, QED 0.44
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3nnnc3C)cc2)cc1
InChIKey: LLLIYKLRWQOPGZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.52, ALogP 4.41, HBA 7, HBD 2, PSA 102.55, QED 0.5
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3cnco3)cc2)cc1
InChIKey: FSWRFMXJBKPOTE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.5, ALogP 5.78, HBA 5, HBD 2, PSA 84.98, QED 0.44
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3cnnn3)cc2)cc1
InChIKey: QGUGSIVNZPWVQH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.49, ALogP 4.1, HBA 7, HBD 2, PSA 102.55, QED 0.52
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3nncn3C)cc2)cc1
InChIKey: HDCHOQUOIZCTAU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.53, ALogP 4.92, HBA 6, HBD 2, PSA 89.66, QED 0.48
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3cccnc3)cc2)cc1
InChIKey: JMQOIKOCLOMDPW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.54, ALogP 6.18, HBA 4, HBD 2, PSA 71.84, QED 0.41
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(N)nc3)cc2)cc1
InChIKey: LRUCJVKBTVPLFN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.55, ALogP 5.77, HBA 5, HBD 3, PSA 97.86, QED 0.38
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccncc3)cc2)cc1
InChIKey: FDJZQQFTZNUNEI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.54, ALogP 6.18, HBA 4, HBD 2, PSA 71.84, QED 0.41
Compound (SMILES): COc1cc(OC)nc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc2)n1
InChIKey: KUBYYBWHXPIUIM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.58, ALogP 5.6, HBA 7, HBD 2, PSA 103.19, QED 0.37
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc2)cn1
InChIKey: SXSHRCRPTWSWQT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.56, ALogP 6.19, HBA 5, HBD 2, PSA 81.07, QED 0.38
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(OCc4ccccc4)nc3)cc2)cc1
InChIKey: OCMTUPKQSOGIPJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.66, ALogP 7.76, HBA 5, HBD 2, PSA 81.07, QED 0.22
Compound (SMILES): COc1ccc2c(c1)CC1c3cc(OC)c(Cl)cc3CCN1C2
InChIKey: MTAWQOIMTSBLBR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]-SCH 23390 from dopamine D1 receptor in rat striatal membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1813 nM (pChEMBL 5.739999771118164)
Descriptors: MW 329.83, ALogP 4.01, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): Oc1ccc2c(c1)CC1c3cc(O)c(Cl)cc3CCN1C2
InChIKey: CJOFMPAUHPDCBS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]-SCH 23390 from dopamine D1 receptor in rat striatal membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 301.77, ALogP 3.41, HBA 3, HBD 2, PSA 43.7, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CC1c3cc(OCc4ccccc4)c(OCc4ccccc4)cc3CCN1C2
InChIKey: URBGRKGOMMSWMO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]-SCH 23390 from dopamine D1 receptor in rat striatal membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 40607 nM (pChEMBL 4.389999866485596)
Descriptors: MW 477.6, ALogP 6.51, HBA 4, HBD 0, PSA 30.93, QED 0.3
Compound (SMILES): COc1ccc2c(c1)CC1c3cc(O)c(O)cc3CCN1C2
InChIKey: QENRDSSNVLVQMF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]-SCH 23390 from dopamine D1 receptor in rat striatal membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1108 nM (pChEMBL 5.960000038146973)
Descriptors: MW 297.35, ALogP 2.76, HBA 4, HBD 2, PSA 52.93, QED 0.79
Compound (SMILES): COc1ccc2c(c1)CC1c3cc4c(cc3CCN1C2)OCO4
InChIKey: JSCUCCUETPUNRT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]-SCH 23390 from dopamine D1 receptor in rat striatal membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 2373 nM (pChEMBL 5.619999885559082)
Descriptors: MW 309.37, ALogP 3.08, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): COc1ccc2c(c1)CC1c3cc(OC)c(OC)cc3CCN1C2
InChIKey: HQWHBNSOZIKJSG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]-SCH 23390 from dopamine D1 receptor in rat striatal membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 4314 nM (pChEMBL 5.369999885559082)
Descriptors: MW 325.41, ALogP 3.37, HBA 4, HBD 0, PSA 30.93, QED 0.87
Compound (SMILES): COc1cc2c(cc1OC)C1Cc3cccc(OC)c3CN1CC2
InChIKey: BIWCHVGMGDYNNS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]-SCH 23390 from dopamine D1 receptor in rat striatal membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 3927 nM (pChEMBL 5.409999847412109)
Descriptors: MW 325.41, ALogP 3.37, HBA 4, HBD 0, PSA 30.93, QED 0.87
Compound (SMILES): Oc1ccc2c(c1)CC1c3cc(O)c(O)cc3CCN1C2
InChIKey: RIEBJAWIEINKIS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]-SCH 23390 from dopamine D1 receptor in rat striatal membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 2962 nM (pChEMBL 5.53000020980835)
Descriptors: MW 283.33, ALogP 2.46, HBA 4, HBD 3, PSA 63.93, QED 0.65
Compound (SMILES): Oc1cc2c(cc1O)C1Cc3cccc(O)c3CN1CC2
InChIKey: SJCUJBCYBXGZOY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]-SCH 23390 from dopamine D1 receptor in rat striatal membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 3775 nM (pChEMBL 5.420000076293945)
Descriptors: MW 283.33, ALogP 2.46, HBA 4, HBD 3, PSA 63.93, QED 0.65
Compound (SMILES): Oc1ccc2c(c1)CC1c3cc4c(cc3CCN1C2)OCO4
InChIKey: BJEUYJVVERSDAG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]-SCH 23390 from dopamine D1 receptor in rat striatal membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 32999 nM (pChEMBL 4.480000019073486)
Descriptors: MW 295.34, ALogP 2.78, HBA 4, HBD 1, PSA 41.93, QED 0.81
Compound (SMILES): Oc1cccc2c1CN1CCc3cc4c(cc3C1C2)OCO4
InChIKey: VNNDXBUBKOYLIM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]-SCH 23390 from dopamine D1 receptor in rat striatal membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 295.34, ALogP 2.78, HBA 4, HBD 1, PSA 41.93, QED 0.81
Compound (SMILES): Cl.O=C(Cc1ccc(OC2CCNCC2)cc1OCCF)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: HFIBXPRICKKJTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor by competitive binding assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 509.62, ALogP 3.68, HBA 5, HBD 1, PSA 71.11, QED 0.59
Compound (SMILES): COc1cc(C)c(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O
InChIKey: LRJIEZPKWFBSEJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant DYRK1A expressed in Escherichia coli using [gamma-33P]ATP after 30 mins
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 513.5, ALogP 5.47, HBA 9, HBD 3, PSA 123, QED 0.27
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Oc1cc(I)c(N)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: COMKIAKFPLNXEK-GGBXHWPASA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 3.01 nM (pChEMBL 8.520000457763672)
Descriptors: MW 755.6, ALogP 5.66, HBA 10, HBD 2, PSA 135.77, QED 0.12
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Oc1cc(F)c(N)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: JOQWVMCVMXGTEL-GGBXHWPASA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 2.21 nM (pChEMBL 8.65999984741211)
Descriptors: MW 647.7, ALogP 5.19, HBA 10, HBD 2, PSA 135.77, QED 0.18
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Oc1cc(Cl)c(N)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: JYLKCYCSAPATAU-GGBXHWPASA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 664.15, ALogP 5.7, HBA 10, HBD 2, PSA 135.77, QED 0.16
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Oc1cc(Br)c(N)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: NZCOORCBEAYOEU-GGBXHWPASA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 1.83 nM (pChEMBL 8.739999771118164)
Descriptors: MW 708.6, ALogP 5.81, HBA 10, HBD 2, PSA 135.77, QED 0.16
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Oc1cc(F)c(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: ACXDGKMEJQEPQL-GGBXHWPASA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 648.68, ALogP 5.31, HBA 10, HBD 2, PSA 129.98, QED 0.23
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Oc1cc(Cl)c(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: JQJZNCUOABLNTK-GGBXHWPASA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-stimulated Ca2+ uptake
Measurement: Ki = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 665.14, ALogP 5.83, HBA 10, HBD 2, PSA 129.98, QED 0.21
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Oc1cc(Br)c(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: CKOAXTRPVVJVKO-GGBXHWPASA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-stimulated Ca2+ uptake
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 709.59, ALogP 5.94, HBA 10, HBD 2, PSA 129.98, QED 0.2
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Oc1ccc(N)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: DTWRWAXRRYWFLI-IHCAOMGNSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 629.71, ALogP 5.05, HBA 10, HBD 2, PSA 135.77, QED 0.19
Compound (SMILES): C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Oc1ccc(NS(C)(=O)=O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: FTPRWOQWHYHBOA-HEMDJKHQSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 707.8, ALogP 4.84, HBA 11, HBD 2, PSA 155.92, QED 0.21
Compound (SMILES): COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](N[C@H](C)c3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: JZTFFTMPOGLVCG-CBZQJITBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 574.68, ALogP 4.66, HBA 6, HBD 3, PSA 99.8, QED 0.23
Compound (SMILES): COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cc(C(C)(C)C)ccc3F)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: PZJIORSTWTVMPM-UZRFBLNJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 578.64, ALogP 4.24, HBA 6, HBD 3, PSA 99.8, QED 0.23
Compound (SMILES): COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cccc(C(C)(C)CO)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: ZAUGVKYIEPVOOO-CGBBJANDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 576.65, ALogP 3.07, HBA 7, HBD 4, PSA 120.03, QED 0.18
Compound (SMILES): COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cccc(C(C)(C)O)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: OFDBSOZDYKJEFG-CAALGAHQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 562.63, ALogP 3.03, HBA 7, HBD 4, PSA 120.03, QED 0.2
Compound (SMILES): COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cccc(OC(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: VDLAKWBRPSVZBP-XPLIUGCLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 562.63, ALogP 3.59, HBA 7, HBD 3, PSA 109.03, QED 0.22
Compound (SMILES): COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cccc(OC(F)(F)F)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: OOOLZCKPVRMIHJ-QKDGCWAWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 588.54, ALogP 3.7, HBA 7, HBD 3, PSA 109.03, QED 0.22
Compound (SMILES): COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cnn(CC(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: HRIOTEGBWIQIPA-ZZSUWZICSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 564.65, ALogP 3.05, HBA 8, HBD 3, PSA 117.62, QED 0.23
Compound (SMILES): COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cc(CC(C)(C)C)on3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: BNFJJDOJXXRZDV-NAOLWSJMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 565.63, ALogP 3.38, HBA 8, HBD 3, PSA 125.83, QED 0.23
Compound (SMILES): COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cc(C(C)(C)C)ccn3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: PMIMNVFAGLMWQP-NNWAQCLVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 561.64, ALogP 3.5, HBA 7, HBD 3, PSA 112.69, QED 0.24
Compound (SMILES): COc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N
InChIKey: YDLJWZHCJHGQOV-MMIABTCFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 448.6, ALogP 3.15, HBA 5, HBD 3, PSA 90.57, QED 0.47
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2C[S@+]([O-])C[C@@H](Cc3cc(F)c(N)c(OCC(F)(F)F)c3)[C@@H]2O)c1
InChIKey: JJZNHUUZTYYRMQ-KYJTYKTMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 516.6, ALogP 4.09, HBA 5, HBD 3, PSA 90.57, QED 0.29
Compound (SMILES): COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: FIUDDEQHPBHZBI-XPLIUGCLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 560.65, ALogP 4.1, HBA 6, HBD 3, PSA 99.8, QED 0.24
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2C[S@+]([O-])C[C@@H](Cc3cc(F)c(N)c(O[C@H](CO)C(F)(F)F)c3)[C@@H]2O)c1
InChIKey: KVJZSBQIJYQMHT-STZPNVHWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 546.63, ALogP 3.45, HBA 6, HBD 4, PSA 110.8, QED 0.23
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2C[S@+]([O-])C[C@@H](Cc3cc(O)c(N)c(F)c3)[C@@H]2O)c1
InChIKey: KNBBTCRFFYVMIG-CTLVIRCOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 434.58, ALogP 2.85, HBA 5, HBD 4, PSA 101.57, QED 0.33
Compound (SMILES): [2H]C([2H])(N[C@H]1C[S@+]([O-])C[C@@H](Cc2cc(F)c(N)c(O[C@H](COC)C(F)(F)F)c2)[C@@H]1O)c1cccc(C(C)(C)C)c1
InChIKey: FIUDDEQHPBHZBI-CPTQHNDESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 560.65, ALogP 4.1, HBA 6, HBD 3, PSA 99.8, QED 0.24
Compound (SMILES): COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cccc(C(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: WHGCVYRLVFZOSN-JUZXMZQFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 546.63, ALogP 3.93, HBA 6, HBD 3, PSA 99.8, QED 0.24
Compound (SMILES): CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(N[C@H]2CC[C@H](C(=O)N3CCC(O)CC3)CC2)n1
InChIKey: NXWXUDHOUKWAQU-MEMLXQNLSA-N
Target: Myosin light chain kinase family member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YV6
Assay: Binding affinity to SgK085 (unknown origin)
Measurement: Kd = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 555.7, ALogP 3.19, HBA 9, HBD 2, PSA 126.65, QED 0.39
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](Nc2nccc(-n3nnc4ccccc43)n2)CC1
InChIKey: JANAZDXNIOBICQ-HDJSIYSDSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 assessed as inhibition of GST-tagged ATF2 (19 to 96) phosphorylation incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 351.41, ALogP 2.07, HBA 7, HBD 2, PSA 97.62, QED 0.75
Compound (SMILES): O[C@H]1CC[C@H](Nc2nccc(-n3nnc4ccccc43)n2)CC1
InChIKey: KFIDJSXUJCJHQB-HAQNSBGRSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 assessed as inhibition of GST-tagged ATF2 (19 to 96) phosphorylation incubated for 10 mins prior to substrate addition measured after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 310.36, ALogP 1.93, HBA 7, HBD 2, PSA 88.75, QED 0.77
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-n3nnc4ccccc43)n2)CC1
InChIKey: JSQNZBQJTQNCFK-JOCQHMNTSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant CDK2/GST-tagged cyclin E expressed in baculovirus infected insect cells assessed as inhibition of 6XHis-tagged retinoblastoma protein (386 to 928) phosphorylation after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 387.47, ALogP 1.48, HBA 8, HBD 2, PSA 114.69, QED 0.68
Compound (SMILES): O=C(CCc1c(Cl)cccc1Cl)Nc1nnc2n1CCS2
InChIKey: DJNXWSQAIXTYAO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal GST-tagged TNKS2 (unknown origin) expressed in baculovirus infected sf21 cells after 60 mins by LC-MS analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 343.24, ALogP 3.26, HBA 5, HBD 1, PSA 59.81, QED 0.93
Compound (SMILES): O=C(CCc1cccc(Cl)c1Cl)Nc1nnc2n1CCS2
InChIKey: APINASOTMBYJNI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal GST-tagged TNKS2 (unknown origin) expressed in baculovirus infected sf21 cells after 60 mins by LC-MS analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 343.24, ALogP 3.26, HBA 5, HBD 1, PSA 59.81, QED 0.93
Compound (SMILES): O=C(CCc1ccc(Cl)cc1Cl)Nc1nnc2n1CCS2
InChIKey: WPVANBBTWUUEFL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal GST-tagged TNKS2 (unknown origin) expressed in baculovirus infected sf21 cells after 60 mins by LC-MS analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 343.24, ALogP 3.26, HBA 5, HBD 1, PSA 59.81, QED 0.93
Compound (SMILES): [3H]C([3H])([3H])Oc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)cc1
InChIKey: TZKQFDIFVZAYER-RLXJOQACSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Binding affinity to human recombinant GPR35 expressed in CHO cells after 150 mins by liquid scintillation counting analysis
Measurement: Kd = 5.27 nM (pChEMBL 8.279999732971191)
Descriptors: MW 418.2, ALogP 3.51, HBA 5, HBD 2, PSA 105.84, QED 0.67
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccccc2)c1=O
InChIKey: GEASAYGDKVRAMO-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by fluorescence based microplate reader assay
Measurement: IC50 = 106.3 nM (pChEMBL 6.96999979019165)
Descriptors: MW 352.44, ALogP 1.01, HBA 6, HBD 1, PSA 73.26, QED 0.83
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3ccccc3n2)c1=O
InChIKey: UQXZWOAEVRHHOF-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 using Gly-pro-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 403.49, ALogP 1.56, HBA 7, HBD 1, PSA 86.15, QED 0.67
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3cc(Br)ccc3n2)c1=O
InChIKey: IRBQSRFDQHFUPM-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 using Gly-pro-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 482.38, ALogP 2.32, HBA 7, HBD 1, PSA 86.15, QED 0.58
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3cc(Cl)ccc3n2)c1=O
InChIKey: CBELSOBXHKFTDF-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 using Gly-pro-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 437.93, ALogP 2.21, HBA 7, HBD 1, PSA 86.15, QED 0.63
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3cc(F)ccc3n2)c1=O
InChIKey: QIHMOUKJDLOSDC-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 using Gly-pro-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 421.48, ALogP 1.7, HBA 7, HBD 1, PSA 86.15, QED 0.65
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3cc(C)ccc3n2)c1=O
InChIKey: QCTNBSORTFEAEF-LJQANCHMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 using Gly-pro-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 417.51, ALogP 1.87, HBA 7, HBD 1, PSA 86.15, QED 0.66
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3cc(OC)ccc3n2)c1=O
InChIKey: FJXWXOWWURDLGA-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 using Gly-pro-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 433.51, ALogP 1.57, HBA 8, HBD 1, PSA 95.38, QED 0.61
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3ccc(Cl)cc3n2)c1=O
InChIKey: MRWKTDPDQXVRSA-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A (unknown origin)
Measurement: IC50 = 46180 nM (pChEMBL 4.340000152587891)
Descriptors: MW 437.93, ALogP 2.21, HBA 7, HBD 1, PSA 86.15, QED 0.63
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3ccc(F)cc3n2)c1=O
InChIKey: LRJXBQIWFWQGFB-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 using Gly-pro-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 421.48, ALogP 1.7, HBA 7, HBD 1, PSA 86.15, QED 0.65
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cc(Cl)c3ccccc3n2)c1=O
InChIKey: UKAKHNHDUXRYCO-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP-4 using Gly-pro-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 437.93, ALogP 2.21, HBA 7, HBD 1, PSA 86.15, QED 0.63
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2nc(N)c(/[N+]([O-])=N/C#N)c(OCC3CCCCC3)n2)cc1
InChIKey: KRCMSHILTUKGTA-VYIQYICTSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 460.52, ALogP 2.74, HBA 10, HBD 3, PSA 181.45, QED 0.23
Compound (SMILES): N#C/N=[N+](\[O-])c1c(N)nc(Nc2ccc(S(=O)(=O)NCCO)cc2)nc1OCC1CCCCC1
InChIKey: LWXURRMEKPTBNZ-NFFVHWSESA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 490.55, ALogP 2.11, HBA 11, HBD 4, PSA 201.68, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCn2cc(CN(C)S(=O)(=O)c3ccc(F)cc3)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: PECBDMOWKLTTSB-HSZRJFAPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 598.68, ALogP 1.47, HBA 10, HBD 2, PSA 164.03, QED 0.22
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCN=[N+]=[N-])[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: ZTOBNNQGIRZHDO-CYBMUJFWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 355.42, ALogP 1.83, HBA 5, HBD 2, PSA 135.47, QED 0.24
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCn2cc(CCCF)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: XMVQXBAGOTVZDD-GOSISDBHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 441.53, ALogP 1.71, HBA 7, HBD 2, PSA 117.42, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCn2cc(COCCOCCOCCOCCOCCF)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: UCWSKTMFEWSSSI-AREMUKBSSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 633.74, ALogP 1.36, HBA 12, HBD 2, PSA 163.57, QED 0.1
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCn2cc(CCCCOc3cccnc3F)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: BDPAGEAOFNRCNJ-HSZRJFAPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 548.64, ALogP 2.74, HBA 9, HBD 2, PSA 139.54, QED 0.14
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CCN=[N+]=[N-])S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: WCHOGKFWHQMHQW-CQSZACIVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 403.44, ALogP 1.87, HBA 6, HBD 2, PSA 144.7, QED 0.19
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CCn1cc(CCCF)nn1)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: WTEZGXPTIFMTCH-LJQANCHMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 489.55, ALogP 1.75, HBA 8, HBD 2, PSA 126.65, QED 0.31
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CCn1cc(COCCOCCOCCOCCOCCF)nn1)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: MIKGRMSWGTVOSA-HHHXNRCGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 681.76, ALogP 1.4, HBA 13, HBD 2, PSA 172.8, QED 0.08
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CCn1cc(CCCCOc2cccnc2F)nn1)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: XJNFMEAYBQFDAS-XMMPIXPASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 596.66, ALogP 2.78, HBA 10, HBD 2, PSA 148.77, QED 0.1
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CCn1cc(CNS(=O)(=O)c2ccc(F)cc2)nn1)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: CMKYCYOBCXIZPF-HSZRJFAPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 616.67, ALogP 1.46, HBA 10, HBD 3, PSA 172.82, QED 0.17
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CCn1cc(CN(C)S(=O)(=O)c2ccc(F)cc2)nn1)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: NXCSXUBVRRHHLE-XMMPIXPASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 630.7, ALogP 1.81, HBA 10, HBD 2, PSA 164.03, QED 0.19
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CC#N)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: NTDGKPHATDVYNT-CQSZACIVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 373.41, ALogP 1.08, HBA 6, HBD 2, PSA 119.73, QED 0.38
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1cn(CCF)nn1)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: VPDOXKSDXTZFIX-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 461.49, ALogP 1.32, HBA 8, HBD 2, PSA 126.65, QED 0.36
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1cn(CCOCCOCCOCCF)nn1)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: ADDYZQRMSCIHFH-HSZRJFAPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 593.65, ALogP 1.37, HBA 11, HBD 2, PSA 154.34, QED 0.12
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1cn(CCOCCOCCOCCOc2cccnc2F)nn1)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: WUGYYDAXBPEKAI-HHHXNRCGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 686.74, ALogP 2.01, HBA 13, HBD 2, PSA 176.46, QED 0.06
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCN=[N+]=[N-])[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: OPJBQWSZZMIIHX-CYBMUJFWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 371.42, ALogP 1.53, HBA 6, HBD 2, PSA 144.7, QED 0.22
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCn2cc(CCCF)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: MFOJAATVHNHXKB-GOSISDBHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 457.53, ALogP 1.41, HBA 8, HBD 2, PSA 126.65, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCn2cc(COCCOCCOCCOCCOCCF)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: LTTRJMCJTUBEGF-AREMUKBSSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 649.74, ALogP 1.06, HBA 13, HBD 2, PSA 172.8, QED 0.09
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCn2cc(CCCCOc3cccnc3F)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: ZXGBSFAKYZEOPJ-HSZRJFAPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 564.64, ALogP 2.44, HBA 10, HBD 2, PSA 148.77, QED 0.12
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCn2cc(CNS(=O)(=O)c3ccc(F)cc3)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: SMKRBNFEFJZHAI-JOCHJYFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using 7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 584.65, ALogP 1.13, HBA 10, HBD 3, PSA 172.82, QED 0.2
Compound (SMILES): CCc1nc2c(Cc3ccc(C(=O)NO)cc3)cccc2c(=O)n1CCc1ccccc1
InChIKey: HPCPCLJRBNRLLW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) using Vivid OOMR as substrate
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 427.5, ALogP 3.91, HBA 5, HBD 2, PSA 84.22, QED 0.35
Compound (SMILES): Cc1nc2cccc(/C=C/C(=O)NO)c2c(=O)n1-c1ccccc1
InChIKey: KUKBDBQCXIHWRC-ZHACJKMWSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human recombinant HDAC10 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.34, ALogP 2.21, HBA 5, HBD 2, PSA 84.22, QED 0.44
Compound (SMILES): Cc1nc2ccc(/C=C/C(=O)NO)cc2c(=O)n1-c1ccccc1
InChIKey: JNOVVOHLHNGPOH-CSKARUKUSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human recombinant HDAC10 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 321.34, ALogP 2.21, HBA 5, HBD 2, PSA 84.22, QED 0.44
Compound (SMILES): Cc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1-c1ccccc1
InChIKey: MDTWRJDWPUJHKT-CSKARUKUSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human recombinant HDAC10 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 321.34, ALogP 2.21, HBA 5, HBD 2, PSA 84.22, QED 0.44
Compound (SMILES): Cc1nc2c(/C=C/C(=O)NO)cccc2c(=O)n1-c1ccccc1
InChIKey: STSNTVHQAOSMDW-ZHACJKMWSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human recombinant HDAC10 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 321.34, ALogP 2.21, HBA 5, HBD 2, PSA 84.22, QED 0.44
Compound (SMILES): Cc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1Cc1ccccc1
InChIKey: DROCPQHWNIUOQA-CSKARUKUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 335.36, ALogP 2.27, HBA 5, HBD 2, PSA 84.22, QED 0.44
Compound (SMILES): Cc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCc1ccccc1
InChIKey: NVEBAMFLYZFKKW-CSKARUKUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) using Vivid OOMR as substrate
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 349.39, ALogP 2.47, HBA 5, HBD 2, PSA 84.22, QED 0.42
Compound (SMILES): Cc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCc1c[nH]c2ccccc12
InChIKey: PYZKRYQFSYSEQK-VQHVLOKHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 388.43, ALogP 2.95, HBA 5, HBD 3, PSA 100.01, QED 0.28
Compound (SMILES): O=C(/C=C/c1ccc2c(=O)n(CCc3ccccc3)cnc2c1)NO
InChIKey: VAAWIYIVFTYJRI-VQHVLOKHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 335.36, ALogP 2.16, HBA 5, HBD 2, PSA 84.22, QED 0.43
Compound (SMILES): CCc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCc1ccccc1
InChIKey: AULBTEVAVDTQLP-PKNBQFBNSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 363.42, ALogP 2.72, HBA 5, HBD 2, PSA 84.22, QED 0.4
Compound (SMILES): CCc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCCc1ccccc1
InChIKey: OSGSDDYIACXJCX-ACCUITESSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 377.44, ALogP 3.11, HBA 5, HBD 2, PSA 84.22, QED 0.38
Compound (SMILES): CCc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1CCc1ccc(OC)cc1
InChIKey: DWWXXRKGLLUOGK-YRNVUSSQSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 expressed in baculovirus/sf9 cells using RHKKAc as substrate
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 393.44, ALogP 2.73, HBA 6, HBD 2, PSA 93.45, QED 0.37