lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CC(CC(C)C)Oc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: LBVHMPGWVRIKAI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH 6 to 6.3-induced activity by FLIPR assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 561.64, ALogP 5.87, HBA 5, HBD 2, PSA 97.39, QED 0.32
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1OC1CCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: ORDRPLSZMMSMSF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 489.49, ALogP 3.96, HBA 5, HBD 2, PSA 97.39, QED 0.55
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1OC1CCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: FUSMCWDQAUYKLV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 503.52, ALogP 4.35, HBA 5, HBD 2, PSA 97.39, QED 0.52
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1OC1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: UBMXEGSCJMWCHI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 517.55, ALogP 4.74, HBA 5, HBD 2, PSA 97.39, QED 0.49
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1OC1CCC(C(F)(F)F)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: MANSNVFOMQIECA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 585.54, ALogP 5.53, HBA 5, HBD 2, PSA 97.39, QED 0.4
Compound (SMILES): CC1CCC(Oc2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: RRGLFNVNVCTGLA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 531.57, ALogP 4.99, HBA 5, HBD 2, PSA 97.39, QED 0.47
Compound (SMILES): COc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: GQAUQWFJPZSLGA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of pH 6 to 6.3-induced activity by FLIPR assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 449.43, ALogP 3.04, HBA 5, HBD 2, PSA 97.39, QED 0.63
Compound (SMILES): CCOc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: IOWKVIUANBLICR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 463.45, ALogP 3.43, HBA 5, HBD 2, PSA 97.39, QED 0.58
Compound (SMILES): CCCOc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: BYNYDTWPAMVZGY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 477.48, ALogP 3.82, HBA 5, HBD 2, PSA 97.39, QED 0.54
Compound (SMILES): CCCCOc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: KQDFGAUDKXWAOV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 491.51, ALogP 4.21, HBA 5, HBD 2, PSA 97.39, QED 0.38
Compound (SMILES): CCCCCOc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: VINDVVXFEAXDEX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 505.53, ALogP 4.6, HBA 5, HBD 2, PSA 97.39, QED 0.34
Compound (SMILES): CCCCCCOc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: AWDQHTZYTOLTKR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 519.56, ALogP 4.99, HBA 5, HBD 2, PSA 97.39, QED 0.3
Compound (SMILES): CCCCCCOc1nc(C(F)(F)F)ccc1CNC(=O)[C@@H](C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: AWDQHTZYTOLTKR-HNNXBMFYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin-induced activity by FLIPR assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 519.56, ALogP 4.99, HBA 5, HBD 2, PSA 97.39, QED 0.3
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1ccc(F)cc1
InChIKey: QZZBJIXIULKRDH-JOCHJYFZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human full length MMP9 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate measured up to 120 mins by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 481.51, ALogP 3.53, HBA 4, HBD 4, PSA 128.36, QED 0.31
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1ccc(I)cc1
InChIKey: MLTDQJFAHZGYPI-JOCHJYFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate measured up to 120 mins by fluorescence assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 589.41, ALogP 4, HBA 4, HBD 4, PSA 128.36, QED 0.23
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1
InChIKey: MSXPXCLRTNXLCH-HSZRJFAPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate measured up to 120 mins by fluorescence assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 493.54, ALogP 3.4, HBA 5, HBD 4, PSA 137.59, QED 0.28
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1ccc(OC(F)(F)F)cc1
InChIKey: GTWOZLUSMOSBEV-JOCHJYFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate measured up to 120 mins by fluorescence assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 547.51, ALogP 4.29, HBA 5, HBD 4, PSA 137.59, QED 0.25
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1
InChIKey: GGDZUSVGHHPSCC-RUZDIDTESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate measured up to 120 mins by fluorescence assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 521.6, ALogP 4.18, HBA 5, HBD 4, PSA 137.59, QED 0.25
Compound (SMILES): CC(C)COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1
InChIKey: XCZGTSRWCUGQHZ-AREMUKBSSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate measured up to 120 mins by fluorescence assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 535.62, ALogP 4.43, HBA 5, HBD 4, PSA 137.59, QED 0.22
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1ccnc(F)c1
InChIKey: LABDSZDDNFHLIV-HXUWFJFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate measured up to 120 mins by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 482.49, ALogP 2.93, HBA 5, HBD 4, PSA 141.25, QED 0.28
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1ccc(F)nc1
InChIKey: RYJGACKGNMUBMP-HXUWFJFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human full length MMP9 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate measured up to 120 mins by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 482.49, ALogP 2.93, HBA 5, HBD 4, PSA 141.25, QED 0.28
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1cccnc1F
InChIKey: HRNGMFYSJLHLOC-HXUWFJFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate measured up to 120 mins by fluorescence assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 482.49, ALogP 2.93, HBA 5, HBD 4, PSA 141.25, QED 0.28
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1cc(F)ccn1
InChIKey: CJDLHVDTFICCKV-OAQYLSRUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate measured up to 120 mins by fluorescence assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 482.49, ALogP 2.93, HBA 5, HBD 4, PSA 141.25, QED 0.3
Compound (SMILES): O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: TZMCLEOCJWIHKF-JOCHJYFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate measured up to 120 mins by fluorescence assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 454.94, ALogP 4.46, HBA 3, HBD 3, PSA 99.26, QED 0.38
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1
InChIKey: YYUVVXFBDREZPQ-HSZRJFAPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate measured up to 120 mins by fluorescence assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 466.52, ALogP 3.94, HBA 5, HBD 3, PSA 117.72, QED 0.34
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3ccc4c(c3)[C@]3(CC4)C[C@H]3C(=O)O)cc2[C@@H]2CCCC2(C)C)c1
InChIKey: XPLWBHWPOUEOSJ-GSZYCOFVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 (unknown origin)
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 514.64, ALogP 7.66, HBA 3, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): O=C(CNS(=O)(=O)c1ccccc1)NO
InChIKey: QTUCHEGSWFEUBW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 230.25, ALogP -0.53, HBA 4, HBD 3, PSA 95.5, QED 0.48
Compound (SMILES): O=C(CNS(=O)(=O)CCc1ccccc1)NO
InChIKey: CWDYQHCEZVYJNX-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 258.3, ALogP -0.35, HBA 4, HBD 3, PSA 95.5, QED 0.48
Compound (SMILES): O=C(NO)[C@H]1CCCN1S(=O)(=O)CCc1ccccc1
InChIKey: FTQOZDRDOVWSBK-GFCCVEGCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 298.36, ALogP 0.53, HBA 4, HBD 2, PSA 86.71, QED 0.61
Compound (SMILES): COc1ccc(CCS(=O)(=O)NCC(=O)NO)cc1
InChIKey: LMKSZZKXCRCXFM-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 288.33, ALogP -0.34, HBA 5, HBD 3, PSA 104.73, QED 0.47
Compound (SMILES): COc1ccc(CCS(=O)(=O)N2CCC[C@H]2C(=O)NO)cc1
InChIKey: BLXHYKZAZZIQOC-ZDUSSCGKSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 328.39, ALogP 0.54, HBA 5, HBD 2, PSA 95.94, QED 0.59
Compound (SMILES): O=C(CNS(=O)(=O)CCc1ccc(Oc2ccccc2)cc1)NO
InChIKey: JXZUMXBHWMKALL-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 350.4, ALogP 1.45, HBA 5, HBD 3, PSA 104.73, QED 0.49
Compound (SMILES): O=C(NO)[C@H]1CCCN1S(=O)(=O)CCc1ccc(Oc2ccccc2)cc1
InChIKey: PLJKONSYASWBHO-GOSISDBHSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 390.46, ALogP 2.32, HBA 5, HBD 2, PSA 95.94, QED 0.56
Compound (SMILES): O=C(O)CNS(=O)(=O)CCc1ccc(-c2ccccc2)cc1
InChIKey: AMHJUVNJSCPYSD-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 319.38, ALogP 1.9, HBA 3, HBD 2, PSA 83.47, QED 0.82
Compound (SMILES): O=C(NO)[C@H]1CCCN1S(=O)(=O)CCc1ccc(-c2ccccc2)cc1
InChIKey: UIMOJSHBVUUXAE-GOSISDBHSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 374.46, ALogP 2.2, HBA 4, HBD 2, PSA 86.71, QED 0.6
Compound (SMILES): O=C(CNS(=O)(=O)CCc1ccc2c(c1)OCO2)NO
InChIKey: AQWIHDVVCANJLS-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 302.31, ALogP -0.62, HBA 6, HBD 3, PSA 113.96, QED 0.48
Compound (SMILES): O=C(NO)[C@@H]1CCCN1S(=O)(=O)CCc1ccc2c(c1)OCO2
InChIKey: XYXRFODFDUOQKS-NSHDSACASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 342.37, ALogP 0.26, HBA 6, HBD 2, PSA 105.17, QED 0.59
Compound (SMILES): O=C(CNS(=O)(=O)CCc1ccc(Cl)s1)NO
InChIKey: DOZFSSIRRROWRF-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 298.77, ALogP 0.37, HBA 5, HBD 3, PSA 95.5, QED 0.52
Compound (SMILES): O=C(O)CNS(=O)(=O)CCc1ccc(Cl)s1
InChIKey: OEXQBZKLEMTXMU-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 283.76, ALogP 0.95, HBA 4, HBD 2, PSA 83.47, QED 0.81
Compound (SMILES): O=C(NO)[C@@H]1CCCN1S(=O)(=O)CCc1ccc(Cl)s1
InChIKey: YJKZJSXUMXIJNB-VIFPVBQESA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 338.84, ALogP 1.24, HBA 5, HBD 2, PSA 86.71, QED 0.62
Compound (SMILES): O=C(O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1
InChIKey: UYVXUYVAIIWBSW-LURJTMIESA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay
Measurement: Ki = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 295.77, ALogP 1.64, HBA 4, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1Cc1ccccc1-c1cccnc1
InChIKey: WCQPZKBEGJASRO-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EPHB4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 561.09, ALogP 6.82, HBA 5, HBD 1, PSA 61.61, QED 0.26
Compound (SMILES): N#Cc1ccc(-c2cc3c(o2)C(=O)N(Cc2ccccc2-c2cncnc2)c2ccc(N4CCNCC4)cc2C3)cc1
InChIKey: LEXOCJKTBRIGNK-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) phosphorylation using TAMRA labeled peptide as substrate incubated 30 mins before substrate addition measured after 30 mins
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 552.64, ALogP 5.44, HBA 7, HBD 1, PSA 98.29, QED 0.31
Compound (SMILES): Cc1cccc(-c2nc(-c3ccc([S+](C)[O-])cc3)[nH]c2-c2ccncc2)c1
InChIKey: MQMPXSFPENXIAB-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Kinase Assay : Table 2: The p38 MAPK IC50 values of selected compounds except IM-32 to IM-44 were determined using the HitHunter p38 MAP kinase binding assay from DiscoveRx Corporation (Fremont, Calif., USA). The p38 MAPK IC50 values of IM-32 to IM-44 and the CK1 IC50 values of selected compounds were determined using LanthaScreen Eu kinase binding assay from Invitrogen (Life Technologies, Carlsbad, Calif., USA). The assays were performed following the manufacturers' protocols in white 384-well plates (Cat. No. 3572; Corning Incorporated, Corning, N.Y., USA). SB203580 was used as the control in all assays. For the HitHunter p38 MAP kinase binding assay the compounds were dissolved in DMSO (5 mM stocks) and diluted to a final concentration of 2% (vol/vol) DMSO for all assays. Recombinant GST-tagged active p38α MAP kinase enzyme (Millipore, Billerica, Mass., USA) was used for the HitHunter p38 MAP kinase binding assay. For the LanthaScreen Eu kinase binding assay the compounds were dissolved in DMSO (5 mM stocks) and diluted to a final concentration of 1% (vol/vol) DMSO for all assays. Each data point was done in triplicate. The assay was run using JANUS Automated Workstation according to the protocol developed using WinPREP software (Perkin Elmer Inc., Waltham, Mass., USA). Tecan Infinite® M1000 microplate reader (Tecan Group Ltd., Minnedorf, Switzerland) was used for luminescence measurements (HitHunter p38 MAP kinase binding assay) and fluorescence measurements (LanthaScreen Eu kinase binding assay; ex=340 nm, em=665, 615 nm). All data analysis was performed using GraphPad Prism 5 software (GraphPad Software Inc.). Inhibition curves and IC50 values were generated by nonlinear regression analysis and data represent mean±SEM.
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 373.48, ALogP 4.85, HBA 3, HBD 1, PSA 64.63, QED 0.52
Compound (SMILES): C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(C3=CCOCC3)[nH]2)cc1
InChIKey: GKDZPOYCEMCTRX-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Kinase Assay : Table 2: The p38 MAPK IC50 values of selected compounds except IM-32 to IM-44 were determined using the HitHunter p38 MAP kinase binding assay from DiscoveRx Corporation (Fremont, Calif., USA). The p38 MAPK IC50 values of IM-32 to IM-44 and the CK1 IC50 values of selected compounds were determined using LanthaScreen Eu kinase binding assay from Invitrogen (Life Technologies, Carlsbad, Calif., USA). The assays were performed following the manufacturers' protocols in white 384-well plates (Cat. No. 3572; Corning Incorporated, Corning, N.Y., USA). SB203580 was used as the control in all assays. For the HitHunter p38 MAP kinase binding assay the compounds were dissolved in DMSO (5 mM stocks) and diluted to a final concentration of 2% (vol/vol) DMSO for all assays. Recombinant GST-tagged active p38α MAP kinase enzyme (Millipore, Billerica, Mass., USA) was used for the HitHunter p38 MAP kinase binding assay. For the LanthaScreen Eu kinase binding assay the compounds were dissolved in DMSO (5 mM stocks) and diluted to a final concentration of 1% (vol/vol) DMSO for all assays. Each data point was done in triplicate. The assay was run using JANUS Automated Workstation according to the protocol developed using WinPREP software (Perkin Elmer Inc., Waltham, Mass., USA). Tecan Infinite® M1000 microplate reader (Tecan Group Ltd., Minnedorf, Switzerland) was used for luminescence measurements (HitHunter p38 MAP kinase binding assay) and fluorescence measurements (LanthaScreen Eu kinase binding assay; ex=340 nm, em=665, 615 nm). All data analysis was performed using GraphPad Prism 5 software (GraphPad Software Inc.). Inhibition curves and IC50 values were generated by nonlinear regression analysis and data represent mean±SEM.
Measurement: IC50 = 5891 nM (pChEMBL 5.230000019073486)
Descriptors: MW 382.46, ALogP 4.42, HBA 3, HBD 1, PSA 60.97, QED 0.68
Compound (SMILES): Cc1cccc(-c2nc(-c3ccc([S+](C)[O-])cc3)[nH]c2C2=CCOCC2)c1
InChIKey: YICIDIWXXPLPQY-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Kinase Assay : Table 2: The p38 MAPK IC50 values of selected compounds except IM-32 to IM-44 were determined using the HitHunter p38 MAP kinase binding assay from DiscoveRx Corporation (Fremont, Calif., USA). The p38 MAPK IC50 values of IM-32 to IM-44 and the CK1 IC50 values of selected compounds were determined using LanthaScreen Eu kinase binding assay from Invitrogen (Life Technologies, Carlsbad, Calif., USA). The assays were performed following the manufacturers' protocols in white 384-well plates (Cat. No. 3572; Corning Incorporated, Corning, N.Y., USA). SB203580 was used as the control in all assays. For the HitHunter p38 MAP kinase binding assay the compounds were dissolved in DMSO (5 mM stocks) and diluted to a final concentration of 2% (vol/vol) DMSO for all assays. Recombinant GST-tagged active p38α MAP kinase enzyme (Millipore, Billerica, Mass., USA) was used for the HitHunter p38 MAP kinase binding assay. For the LanthaScreen Eu kinase binding assay the compounds were dissolved in DMSO (5 mM stocks) and diluted to a final concentration of 1% (vol/vol) DMSO for all assays. Each data point was done in triplicate. The assay was run using JANUS Automated Workstation according to the protocol developed using WinPREP software (Perkin Elmer Inc., Waltham, Mass., USA). Tecan Infinite® M1000 microplate reader (Tecan Group Ltd., Minnedorf, Switzerland) was used for luminescence measurements (HitHunter p38 MAP kinase binding assay) and fluorescence measurements (LanthaScreen Eu kinase binding assay; ex=340 nm, em=665, 615 nm). All data analysis was performed using GraphPad Prism 5 software (GraphPad Software Inc.). Inhibition curves and IC50 values were generated by nonlinear regression analysis and data represent mean±SEM.
Measurement: IC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 378.5, ALogP 4.59, HBA 3, HBD 1, PSA 60.97, QED 0.68
Compound (SMILES): Cc1cccc(-c2nc(-c3c(F)cccc3F)[nH]c2-c2ccncc2)c1
InChIKey: QEXCGBIQJWBHDU-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Kinase Assay : Table 2: The p38 MAPK IC50 values of selected compounds except IM-32 to IM-44 were determined using the HitHunter p38 MAP kinase binding assay from DiscoveRx Corporation (Fremont, Calif., USA). The p38 MAPK IC50 values of IM-32 to IM-44 and the CK1 IC50 values of selected compounds were determined using LanthaScreen Eu kinase binding assay from Invitrogen (Life Technologies, Carlsbad, Calif., USA). The assays were performed following the manufacturers' protocols in white 384-well plates (Cat. No. 3572; Corning Incorporated, Corning, N.Y., USA). SB203580 was used as the control in all assays. For the HitHunter p38 MAP kinase binding assay the compounds were dissolved in DMSO (5 mM stocks) and diluted to a final concentration of 2% (vol/vol) DMSO for all assays. Recombinant GST-tagged active p38α MAP kinase enzyme (Millipore, Billerica, Mass., USA) was used for the HitHunter p38 MAP kinase binding assay. For the LanthaScreen Eu kinase binding assay the compounds were dissolved in DMSO (5 mM stocks) and diluted to a final concentration of 1% (vol/vol) DMSO for all assays. Each data point was done in triplicate. The assay was run using JANUS Automated Workstation according to the protocol developed using WinPREP software (Perkin Elmer Inc., Waltham, Mass., USA). Tecan Infinite® M1000 microplate reader (Tecan Group Ltd., Minnedorf, Switzerland) was used for luminescence measurements (HitHunter p38 MAP kinase binding assay) and fluorescence measurements (LanthaScreen Eu kinase binding assay; ex=340 nm, em=665, 615 nm). All data analysis was performed using GraphPad Prism 5 software (GraphPad Software Inc.). Inhibition curves and IC50 values were generated by nonlinear regression analysis and data represent mean±SEM.
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 347.37, ALogP 5.39, HBA 2, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): Cc1cccc(-c2nc(-c3ccccc3F)[nH]c2-c2ccncc2)c1
InChIKey: SAVNTIGFSBRMSL-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Kinase Assay : Table 2: The p38 MAPK IC50 values of selected compounds except IM-32 to IM-44 were determined using the HitHunter p38 MAP kinase binding assay from DiscoveRx Corporation (Fremont, Calif., USA). The p38 MAPK IC50 values of IM-32 to IM-44 and the CK1 IC50 values of selected compounds were determined using LanthaScreen Eu kinase binding assay from Invitrogen (Life Technologies, Carlsbad, Calif., USA). The assays were performed following the manufacturers' protocols in white 384-well plates (Cat. No. 3572; Corning Incorporated, Corning, N.Y., USA). SB203580 was used as the control in all assays. For the HitHunter p38 MAP kinase binding assay the compounds were dissolved in DMSO (5 mM stocks) and diluted to a final concentration of 2% (vol/vol) DMSO for all assays. Recombinant GST-tagged active p38α MAP kinase enzyme (Millipore, Billerica, Mass., USA) was used for the HitHunter p38 MAP kinase binding assay. For the LanthaScreen Eu kinase binding assay the compounds were dissolved in DMSO (5 mM stocks) and diluted to a final concentration of 1% (vol/vol) DMSO for all assays. Each data point was done in triplicate. The assay was run using JANUS Automated Workstation according to the protocol developed using WinPREP software (Perkin Elmer Inc., Waltham, Mass., USA). Tecan Infinite® M1000 microplate reader (Tecan Group Ltd., Minnedorf, Switzerland) was used for luminescence measurements (HitHunter p38 MAP kinase binding assay) and fluorescence measurements (LanthaScreen Eu kinase binding assay; ex=340 nm, em=665, 615 nm). All data analysis was performed using GraphPad Prism 5 software (GraphPad Software Inc.). Inhibition curves and IC50 values were generated by nonlinear regression analysis and data represent mean±SEM.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 329.38, ALogP 5.25, HBA 2, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): Cc1cccc(-c2nc(-c3ccc(O)cc3)[nH]c2-c2ccncc2)c1
InChIKey: YYJPOMCMGUTTHB-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Kinase Assay : Table 2: The p38 MAPK IC50 values of selected compounds except IM-32 to IM-44 were determined using the HitHunter p38 MAP kinase binding assay from DiscoveRx Corporation (Fremont, Calif., USA). The p38 MAPK IC50 values of IM-32 to IM-44 and the CK1 IC50 values of selected compounds were determined using LanthaScreen Eu kinase binding assay from Invitrogen (Life Technologies, Carlsbad, Calif., USA). The assays were performed following the manufacturers' protocols in white 384-well plates (Cat. No. 3572; Corning Incorporated, Corning, N.Y., USA). SB203580 was used as the control in all assays. For the HitHunter p38 MAP kinase binding assay the compounds were dissolved in DMSO (5 mM stocks) and diluted to a final concentration of 2% (vol/vol) DMSO for all assays. Recombinant GST-tagged active p38α MAP kinase enzyme (Millipore, Billerica, Mass., USA) was used for the HitHunter p38 MAP kinase binding assay. For the LanthaScreen Eu kinase binding assay the compounds were dissolved in DMSO (5 mM stocks) and diluted to a final concentration of 1% (vol/vol) DMSO for all assays. Each data point was done in triplicate. The assay was run using JANUS Automated Workstation according to the protocol developed using WinPREP software (Perkin Elmer Inc., Waltham, Mass., USA). Tecan Infinite® M1000 microplate reader (Tecan Group Ltd., Minnedorf, Switzerland) was used for luminescence measurements (HitHunter p38 MAP kinase binding assay) and fluorescence measurements (LanthaScreen Eu kinase binding assay; ex=340 nm, em=665, 615 nm). All data analysis was performed using GraphPad Prism 5 software (GraphPad Software Inc.). Inhibition curves and IC50 values were generated by nonlinear regression analysis and data represent mean±SEM.
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 327.39, ALogP 4.82, HBA 3, HBD 2, PSA 61.8, QED 0.57
Compound (SMILES): Cc1cccc(-c2nc(-c3ccc4ccccc4c3F)[nH]c2-c2ccncc2)c1
InChIKey: FSSVIZLKIGCSBI-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Kinase Assay : Table 2: The p38 MAPK IC50 values of selected compounds except IM-32 to IM-44 were determined using the HitHunter p38 MAP kinase binding assay from DiscoveRx Corporation (Fremont, Calif., USA). The p38 MAPK IC50 values of IM-32 to IM-44 and the CK1 IC50 values of selected compounds were determined using LanthaScreen Eu kinase binding assay from Invitrogen (Life Technologies, Carlsbad, Calif., USA). The assays were performed following the manufacturers' protocols in white 384-well plates (Cat. No. 3572; Corning Incorporated, Corning, N.Y., USA). SB203580 was used as the control in all assays. For the HitHunter p38 MAP kinase binding assay the compounds were dissolved in DMSO (5 mM stocks) and diluted to a final concentration of 2% (vol/vol) DMSO for all assays. Recombinant GST-tagged active p38α MAP kinase enzyme (Millipore, Billerica, Mass., USA) was used for the HitHunter p38 MAP kinase binding assay. For the LanthaScreen Eu kinase binding assay the compounds were dissolved in DMSO (5 mM stocks) and diluted to a final concentration of 1% (vol/vol) DMSO for all assays. Each data point was done in triplicate. The assay was run using JANUS Automated Workstation according to the protocol developed using WinPREP software (Perkin Elmer Inc., Waltham, Mass., USA). Tecan Infinite® M1000 microplate reader (Tecan Group Ltd., Minnedorf, Switzerland) was used for luminescence measurements (HitHunter p38 MAP kinase binding assay) and fluorescence measurements (LanthaScreen Eu kinase binding assay; ex=340 nm, em=665, 615 nm). All data analysis was performed using GraphPad Prism 5 software (GraphPad Software Inc.). Inhibition curves and IC50 values were generated by nonlinear regression analysis and data represent mean±SEM.
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 379.44, ALogP 6.41, HBA 2, HBD 1, PSA 41.57, QED 0.39
Compound (SMILES): O=C(O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2SCCC3)cc1
InChIKey: IUDNSMYYWXWADB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (78 to 508)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 377.47, ALogP 4.55, HBA 5, HBD 2, PSA 75.11, QED 0.68
Compound (SMILES): c1cc(N2CCOCC2)ccc1-c1cnc2c(-c3cn[nH]c3)cnn2c1
InChIKey: WCDLCPLAAKUJNY-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of ALK4 (unknown origin)
Measurement: IC50 = 5930 nM (pChEMBL 5.230000019073486)
Descriptors: MW 346.39, ALogP 2.62, HBA 6, HBD 1, PSA 71.34, QED 0.62
Compound (SMILES): c1ccc2c(-c3cnn4cc(-c5ccc(N6CCOCC6)cc5)cnc34)ccnc2c1
InChIKey: SZVLDZCYMADNPG-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of ALK3 (unknown origin)
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 407.48, ALogP 4.45, HBA 6, HBD 0, PSA 55.55, QED 0.44
Compound (SMILES): c1cc(N2CCNCC2)ccc1-c1cnc2c(-c3cn[nH]c3)cnn2c1
InChIKey: WMTXIPYJYDISKM-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of ALK4 (unknown origin)
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 345.41, ALogP 2.2, HBA 6, HBD 2, PSA 74.14, QED 0.6
Compound (SMILES): c1ccc(-c2cnn3cc(-c4ccc(N5CCNCC5)cc4)cnc23)cc1
InChIKey: WLXBZZLKNLKRKJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase Assay: Kinase assays were performed using the assay kit by Reaction Biology Corp (Malvern, Pa.). The compounds were tested at 10 concentrations by 3-fold serial dilutions starting at 30 μM. Staurosporin was used as a control nonspecific kinase inhibitor. In vitro kinase reactions using purified kinases were carried out in the presence of 10 μM ATP and test compounds.
Measurement: IC50 = 214.7 nM (pChEMBL 6.670000076293945)
Descriptors: MW 355.45, ALogP 3.47, HBA 5, HBD 1, PSA 45.46, QED 0.61
Compound (SMILES): c1cc(-c2cnn3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2cccnc2c1
InChIKey: BBDGBGOVJPEFBT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin)
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 406.49, ALogP 4.02, HBA 6, HBD 1, PSA 58.35, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(-c5ccnc6ccccc56)cnn4c3)cc2)CC1
InChIKey: XBGWAKUQSRNWMA-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of ALK3 (unknown origin)
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 420.52, ALogP 4.36, HBA 6, HBD 0, PSA 49.56, QED 0.43
Compound (SMILES): CC(C)Oc1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cc1
InChIKey: JMIFGARJSWXZSH-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of ALK3 (unknown origin)
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 380.45, ALogP 5.4, HBA 5, HBD 0, PSA 52.31, QED 0.42
Compound (SMILES): COc1ccc(-c2cnc3c(-c4cn[nH]c4)cnn3c2)cc1
InChIKey: IIYOBXCNRFSCBH-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Inhibition of ALK6 (unknown origin)
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 291.31, ALogP 2.79, HBA 5, HBD 1, PSA 68.1, QED 0.63
Compound (SMILES): CCOc1cc(C2NC(=O)NC(C)=C2C(C)=O)ccc1OCc1ccccc1Cl
InChIKey: MCDKOGIRLISIEM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Partial agonist activity at GST-fussed RORalpha (unknown origin) assessed as recruitment of TIF2-BAP protein after overnight incubation by pull down assay
Measurement: EC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 414.89, ALogP 4.53, HBA 4, HBD 2, PSA 76.66, QED 0.7
Compound (SMILES): O=C(O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1
InChIKey: LKPAOLJJSTXDIZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length human PDE4D2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 409.47, ALogP 3.23, HBA 6, HBD 2, PSA 109.25, QED 0.67
Compound (SMILES): NC(=O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1
InChIKey: JOQWKVDUCXMMFE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Kinetic Assay: Assays are performed in 96-well plates in a total volume of 200 μl/well. Compounds are dissolved in dimethylsulfoxide (DMSO) and added to plates in a volume of 10 μl followed by addition of 165 μl of assay mix. Plates are pre-incubated at 25° C. for 15 min and the reactions are initiated by the addition of 25 μl of cAMP followed by thorough mixing. Reaction rates are measured by monitoring the decrease in fluorescence using excitation at 355 nm and emission at 460 nm for a period of 10 min in a fluorescence plate reader. Initial rates (slopes) are determined from linear portions of the progress curves. Final concentrations of assay components are as follows: 50 mM Tris, pH 8, 10 mM MgCl2, 50 mM KCl, 2% DMSO, 5 mM tris(2-carboxyethyl)phosphine (TCEP), 0.4 mM phosphenolpyruvate (PEP), 0.01 mM NADH, 0.04 mM adenosine triphosphate (ATP), 0.004 mM cAMP, 7.5 units myokinase from yeast, 1.6 units pyruvate kinase, 2 units lactate dehydrogenase, and either 0.5 nM human PDE4D7 or 10 nM human PDE4B1. All data are percent normalized relative to controls and are presented as percent inhibition. An inhibitory concentration 50% (IC50) value is calculated by fitting of a sigmoidal dose response curve. Human PDE4D7 contained a mutation of serine 54 to aspartic acid to mimic activation by cAMP-dependent protein kinase A (PKA). Human PDE4B1 contained a corresponding mutation of serine 133 to aspartic acid to also mimic PKA activation.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 408.48, ALogP 2.63, HBA 6, HBD 2, PSA 115.04, QED 0.67
Compound (SMILES): CCCNC(=O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1
InChIKey: SNGBOYNSHPJXDH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Kinetic Assay: Assays are performed in 96-well plates in a total volume of 200 μl/well. Compounds are dissolved in dimethylsulfoxide (DMSO) and added to plates in a volume of 10 μl followed by addition of 165 μl of assay mix. Plates are pre-incubated at 25° C. for 15 min and the reactions are initiated by the addition of 25 μl of cAMP followed by thorough mixing. Reaction rates are measured by monitoring the decrease in fluorescence using excitation at 355 nm and emission at 460 nm for a period of 10 min in a fluorescence plate reader. Initial rates (slopes) are determined from linear portions of the progress curves. Final concentrations of assay components are as follows: 50 mM Tris, pH 8, 10 mM MgCl2, 50 mM KCl, 2% DMSO, 5 mM tris(2-carboxyethyl)phosphine (TCEP), 0.4 mM phosphenolpyruvate (PEP), 0.01 mM NADH, 0.04 mM adenosine triphosphate (ATP), 0.004 mM cAMP, 7.5 units myokinase from yeast, 1.6 units pyruvate kinase, 2 units lactate dehydrogenase, and either 0.5 nM human PDE4D7 or 10 nM human PDE4B1. All data are percent normalized relative to controls and are presented as percent inhibition. An inhibitory concentration 50% (IC50) value is calculated by fitting of a sigmoidal dose response curve. Human PDE4D7 contained a mutation of serine 54 to aspartic acid to mimic activation by cAMP-dependent protein kinase A (PKA). Human PDE4B1 contained a corresponding mutation of serine 133 to aspartic acid to also mimic PKA activation.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 450.56, ALogP 3.68, HBA 6, HBD 2, PSA 101.05, QED 0.57
Compound (SMILES): CCCCNC(=O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1
InChIKey: ZTZYWJBULLPCBI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length human PDE4D2 assessed as cAMP hydrolysis preincubated for 20 mins followed by cAMP addition measured after 30 mins
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 464.59, ALogP 4.07, HBA 6, HBD 2, PSA 101.05, QED 0.49
Compound (SMILES): O=C1NC2=C(CNC/C2=C\c2ccccc2)C(c2ccccc2)N1
InChIKey: OIVKBRUUWKWCSL-LFIBNONCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 68730 nM (pChEMBL 4.159999847412109)
Descriptors: MW 317.39, ALogP 2.98, HBA 2, HBD 3, PSA 53.16, QED 0.8
Compound (SMILES): Cc1ccccc1/C=C1\CNCC2=C1NC(=O)NC2c1ccccc1C
InChIKey: UXXWJZIPQGKJNW-GZTJUZNOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 40420 nM (pChEMBL 4.389999866485596)
Descriptors: MW 345.45, ALogP 3.6, HBA 2, HBD 3, PSA 53.16, QED 0.78
Compound (SMILES): O=C1NC2=C(CNC/C2=C\c2ccccc2Cl)C(c2ccccc2Cl)N1
InChIKey: XMOQGWZLFBHATR-UKTHLTGXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 24140 nM (pChEMBL 4.619999885559082)
Descriptors: MW 386.28, ALogP 4.29, HBA 2, HBD 3, PSA 53.16, QED 0.72
Compound (SMILES): O=C1NC2=C(CNC/C2=C\c2ccccc2F)C(c2ccccc2F)N1
InChIKey: PCXZWYXQTPSKMF-UKTHLTGXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 18590 nM (pChEMBL 4.730000019073486)
Descriptors: MW 353.37, ALogP 3.26, HBA 2, HBD 3, PSA 53.16, QED 0.78
Compound (SMILES): COc1ccccc1/C=C1\CNCC2=C1NC(=O)NC2c1ccccc1OC
InChIKey: DXATVGLTSADZAU-RVDMUPIBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 40230 nM (pChEMBL 4.389999866485596)
Descriptors: MW 377.44, ALogP 3, HBA 4, HBD 3, PSA 71.62, QED 0.77
Compound (SMILES): O=C1NC2=C(CNC/C2=C\c2cccc([N+](=O)[O-])c2)C(c2cccc([N+](=O)[O-])c2)N1
InChIKey: JAKNUHQZRLDCRU-VGOFMYFVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 28270 nM (pChEMBL 4.550000190734863)
Descriptors: MW 407.39, ALogP 2.8, HBA 6, HBD 3, PSA 139.44, QED 0.53
Compound (SMILES): O=C1NC2=C(CNC/C2=C\c2ccc(Br)cc2)C(c2ccc(Br)cc2)N1
InChIKey: AQMJEBNVIIWPNU-NTEUORMPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 15860 nM (pChEMBL 4.800000190734863)
Descriptors: MW 475.18, ALogP 4.51, HBA 2, HBD 3, PSA 53.16, QED 0.6
Compound (SMILES): Cc1ccc(/C=C2\CNCC3=C2NC(=O)NC3c2ccc(C)cc2)cc1
InChIKey: KXPNCAPANATAJP-WOJGMQOQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 46520 nM (pChEMBL 4.329999923706055)
Descriptors: MW 345.45, ALogP 3.6, HBA 2, HBD 3, PSA 53.16, QED 0.78
Compound (SMILES): O=C1NC2=C(CNC/C2=C\c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1
InChIKey: KKSPYLPVRMHOQR-NTEUORMPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 36840 nM (pChEMBL 4.429999828338623)
Descriptors: MW 386.28, ALogP 4.29, HBA 2, HBD 3, PSA 53.16, QED 0.72
Compound (SMILES): O=C1NC2=C(CNC/C2=C\c2ccc(F)cc2)C(c2ccc(F)cc2)N1
InChIKey: XYXCMPQYKULDMW-NTEUORMPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 44230 nM (pChEMBL 4.349999904632568)
Descriptors: MW 353.37, ALogP 3.26, HBA 2, HBD 3, PSA 53.16, QED 0.78
Compound (SMILES): O=C1NC2=C(CNC/C2=C\c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2Cl)N1
InChIKey: XTIGEJMXCSCVBM-VZUCSPMQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 29860 nM (pChEMBL 4.53000020980835)
Descriptors: MW 455.17, ALogP 5.6, HBA 2, HBD 3, PSA 53.16, QED 0.55
Compound (SMILES): O=C1NC2=C(CNC/C2=C\c2cccc3ccccc23)C(c2cccc3ccccc23)N1
InChIKey: HJLNAOWFRZQKHV-RCCKNPSSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 13160 nM (pChEMBL 4.880000114440918)
Descriptors: MW 417.51, ALogP 5.29, HBA 2, HBD 3, PSA 53.16, QED 0.42