lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)C3CCC3)CC2)C(=O)N1
InChIKey: TUQNORHNSISTNL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 476.53, ALogP 2.37, HBA 6, HBD 2, PSA 108.05, QED 0.64
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CSc3ccccc3)CC2)C(=O)N1
InChIKey: SRDYHGFRYLKSRU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 544.63, ALogP 3.37, HBA 7, HBD 2, PSA 108.05, QED 0.35
Compound (SMILES): CCOc1cc(OCC)cc(C(=O)N2CCCN(C3(c4ccc(Oc5ccccc5)cc4)C(=O)NC(=O)NC3=O)CC2)c1
InChIKey: UQMCTVPIBFCEDP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 586.65, ALogP 3.69, HBA 8, HBD 2, PSA 126.51, QED 0.36
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)c3ccc(OC(F)(F)F)cc3)CC2)C(=O)N1
InChIKey: IXXYMFNUAAIVKF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 582.54, ALogP 3.79, HBA 7, HBD 2, PSA 117.28, QED 0.43
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCC3CCCC3)CC2)C(=O)N1
InChIKey: ZTHKEEDWHVZQDO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 518.61, ALogP 3.54, HBA 6, HBD 2, PSA 108.05, QED 0.54
Compound (SMILES): CCOc1ccc(OCC)c(C(=O)N2CCCN(C3(c4ccc(Oc5ccccc5)cc4)C(=O)NC(=O)NC3=O)CC2)c1
InChIKey: NQGQRKWSZKBYDE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 586.65, ALogP 3.69, HBA 8, HBD 2, PSA 126.51, QED 0.36
Compound (SMILES): Cc1cc(C(=O)N2CCCN(C3(c4ccc(Oc5ccccc5)cc4)C(=O)NC(=O)NC3=O)CC2)cc(Cl)n1
InChIKey: YDTMRMDLJOKXKX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 548, ALogP 3.25, HBA 7, HBD 2, PSA 120.94, QED 0.37
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)N3CCNC3=O)CC2)C(=O)N1
InChIKey: ZPEQVNOXLLWMPR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 506.52, ALogP 1.19, HBA 7, HBD 3, PSA 140.39, QED 0.53
Compound (SMILES): Cc1c(C(=O)N2CCCN(C3(c4ccc(Oc5ccccc5)cc4)C(=O)NC(=O)NC3=O)CC2)oc2ccccc12
InChIKey: AXNVQQUJSUYTRG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 2.55 nM (pChEMBL 8.59000015258789)
Descriptors: MW 552.59, ALogP 3.94, HBA 7, HBD 2, PSA 121.19, QED 0.36
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)c3sc4cc(F)ccc4c3Cl)CC2)C(=O)N1
InChIKey: YVNVOGMCBLDQFU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 607.06, ALogP 4.9, HBA 7, HBD 2, PSA 108.05, QED 0.31
Compound (SMILES): Cc1cc(C(=O)N2CCCN(C3(c4ccc(Oc5ccccc5)cc4)C(=O)NC(=O)NC3=O)CC2)c(C)o1
InChIKey: XYTCENJSUIYBRC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 516.55, ALogP 3.1, HBA 7, HBD 2, PSA 121.19, QED 0.5
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)c3cnc4ccccc4n3)CC2)C(=O)N1
InChIKey: UYQVBRVYZIDHBO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 550.58, ALogP 2.83, HBA 8, HBD 2, PSA 133.83, QED 0.36
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)Cc3cccs3)CC2)C(=O)N1
InChIKey: ARFMWLMOXLXDGE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 518.6, ALogP 2.88, HBA 7, HBD 2, PSA 108.05, QED 0.49
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)c3ccccc3COC(=O)c3ccccc3)CC2)C(=O)N1
InChIKey: FUERCCVUUPZPGY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 632.67, ALogP 4.25, HBA 8, HBD 2, PSA 134.35, QED 0.22
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)c3ccc(C(F)(F)F)nc3)CC2)C(=O)N1
InChIKey: XTZTWPVOIONTJV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 567.52, ALogP 3.3, HBA 7, HBD 2, PSA 120.94, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)N2CCCN(C3(c4ccc(Oc5ccccc5)cc4)C(=O)NC(=O)NC3=O)CC2)cc1
InChIKey: PIKKDCBNCJTTFT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 512.57, ALogP 3.2, HBA 6, HBD 2, PSA 108.05, QED 0.51
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)c3ccc(Br)cc3)CC2)C(=O)N1
InChIKey: ZEWXBNFTMNRQJG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 577.44, ALogP 3.65, HBA 6, HBD 2, PSA 108.05, QED 0.45
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)c3c(Cl)cccc3Cl)CC2)C(=O)N1
InChIKey: RSZPITUDITYSGB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 567.43, ALogP 4.2, HBA 6, HBD 2, PSA 108.05, QED 0.45
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CCc3ccccc3)CC2)C(=O)N1
InChIKey: USAJQJNNFJUVKH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 526.59, ALogP 3.21, HBA 6, HBD 2, PSA 108.05, QED 0.46
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)Cc3ccc(Cl)cc3)CC2)C(=O)N1
InChIKey: RKVSAYKAVLLLNQ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 547.01, ALogP 3.47, HBA 6, HBD 2, PSA 108.05, QED 0.46
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CC3CCCCC3)CC2)C(=O)N1
InChIKey: DOIOPNJCLRHYSK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 518.61, ALogP 3.54, HBA 6, HBD 2, PSA 108.05, QED 0.57
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)c3cc(F)c(Cl)nc3Cl)CC2)C(=O)N1
InChIKey: DMTJHOMQGPRBLZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 586.41, ALogP 3.73, HBA 7, HBD 2, PSA 120.94, QED 0.35
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)N3CCOCC3)CC2)C(=O)N1
InChIKey: GJSXROUEXIBCNX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 507.55, ALogP 1.5, HBA 7, HBD 2, PSA 120.52, QED 0.6
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)cccc12
InChIKey: GSBYGPBBULKZJD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 627.72, ALogP 3.66, HBA 8, HBD 2, PSA 128.36, QED 0.3
Compound (SMILES): CSc1ccc(C(=O)N2CCCN(C3(c4ccc(Oc5ccccc5)cc4)C(=O)NC(=O)NC3=O)CC2)cc1
InChIKey: DEHVVEMMIHMAJO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 544.63, ALogP 3.61, HBA 7, HBD 2, PSA 108.05, QED 0.36
Compound (SMILES): Cn1nc(C(=O)N2CCCN(C3(c4ccc(Oc5ccccc5)cc4)C(=O)NC(=O)NC3=O)CC2)c2ccccc21
InChIKey: DIHUJPNEHNNZDZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 552.59, ALogP 2.78, HBA 8, HBD 2, PSA 125.87, QED 0.36
Compound (SMILES): CC(C)C(NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N1CCCN(C2(c3ccc(Oc4ccccc4)cc3)C(=O)NC(=O)NC2=O)CC1
InChIKey: BSIHEYODNDRSAE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 691.76, ALogP 2.35, HBA 10, HBD 3, PSA 172.68, QED 0.28
Compound (SMILES): CC(Cc1nc2ccccc2s1)(C(=O)N1CCCN(C2(c3ccc(Oc4ccccc4)cc3)C(=O)NC(=O)NC2=O)CC1)c1ccccc1
InChIKey: YEXBEMGSRCFPBW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 673.8, ALogP 5.38, HBA 8, HBD 2, PSA 120.94, QED 0.21
Compound (SMILES): Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)c2)no1
InChIKey: WGBMLJASUBPVSN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 658.69, ALogP 2.99, HBA 10, HBD 3, PSA 180.25, QED 0.24
Compound (SMILES): CS(=O)(=O)Nc1ccc(F)cc1C(=O)N1CCCN(C2(c3ccc(Oc4ccccc4)cc3)C(=O)NC(=O)NC2=O)CC1
InChIKey: CIQLLFNYQWGPMA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 609.64, ALogP 2.4, HBA 8, HBD 3, PSA 154.22, QED 0.35
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCCN(C4(c5ccc(Oc6ccccc6)cc5)C(=O)NC(=O)NC4=O)CC3)ccc2C)cc1
InChIKey: OZDWWCLOUIHTHL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 697.77, ALogP 4.01, HBA 9, HBD 3, PSA 163.45, QED 0.22
Compound (SMILES): Cc1ccc(C(=O)N2CCCN(C3(c4ccc(Oc5ccccc5)cc4)C(=O)NC(=O)NC3=O)CC2)c(NS(C)(=O)=O)c1
InChIKey: FOAPZIUAOJQVMW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 605.67, ALogP 2.57, HBA 8, HBD 3, PSA 154.22, QED 0.35
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)(N2CCCN(C(=O)CC3S/C(=N/c4ccccc4)NC3=O)CC2)C(=O)N1
InChIKey: GWNUFFZRDMNVCF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 626.7, ALogP 2.88, HBA 9, HBD 3, PSA 149.51, QED 0.34
Compound (SMILES): CCO[C@@H](Cc1ccc(OCc2nc(-c3ccsc3)oc2C)cc1)C(=O)O
InChIKey: NQPYHPFPNFPOHN-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in human HepG2 cells co-transfected with PPRE3-TK-Luc by luciferase reporter gene assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 387.46, ALogP 4.32, HBA 6, HBD 1, PSA 81.79, QED 0.59
Compound (SMILES): CCO[C@@H](Cc1ccc(OCc2nc(-c3ccc(-c4ccccc4)s3)oc2C)cc1)C(=O)O
InChIKey: LNIOFPVZPXQLEB-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in human HepG2 cells co-transfected with PPRE3-TK-Luc by luciferase reporter gene assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 463.56, ALogP 5.99, HBA 6, HBD 1, PSA 81.79, QED 0.31
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCc2nc(-c3cccs3)oc2C)cc1)C(=O)O
InChIKey: MDURWMBTDAVDFG-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in human HepG2 cells co-transfected with PPRE3-TK-Luc by luciferase reporter gene assay
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 401.48, ALogP 4.37, HBA 6, HBD 1, PSA 81.79, QED 0.54
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCc2nc(-c3ccsc3)oc2C)cc1)C(=O)O
InChIKey: PGBLXKBJIYYRGZ-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in human HepG2 cells co-transfected with PPRE3-TK-Luc by luciferase reporter gene assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 401.48, ALogP 4.37, HBA 6, HBD 1, PSA 81.79, QED 0.54
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCc2nc(-c3ccc(-c4ccccc4)s3)oc2C)cc1)C(=O)O
InChIKey: QFQGNTDOAIPHRN-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in human HepG2 cells co-transfected with PPRE3-TK-Luc by luciferase reporter gene assay
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 477.58, ALogP 6.03, HBA 6, HBD 1, PSA 81.79, QED 0.28
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCc4ccccc4C3)n2)c1
InChIKey: ZNZCGEXKQOUCKF-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human cardiac sodium channel Nav1.5 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 360.42, ALogP 3.14, HBA 6, HBD 2, PSA 83.04, QED 0.74
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccc(C(F)(F)F)cc4)CC3)n2)c1C
InChIKey: UNKLXLHKQLTRFB-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human cardiac sodium channel Nav1.5 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 500.53, ALogP 5.09, HBA 7, HBD 2, PSA 92.27, QED 0.47
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccc(C)cc4)CC3)n2)c1C
InChIKey: XMSAEMGLTAFMTQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 446.56, ALogP 4.38, HBA 7, HBD 2, PSA 92.27, QED 0.56
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccc(C(C)C)cc4)CC3)n2)c1C
InChIKey: USVHBIUVZZJUHI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 474.61, ALogP 5.19, HBA 7, HBD 2, PSA 92.27, QED 0.46
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)c1C
InChIKey: QLKAFHZJICDACE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 by fluorescent-based live-cell assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 516.52, ALogP 4.97, HBA 8, HBD 2, PSA 101.5, QED 0.43
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(Oc4ccc(C(F)(F)F)cc4)CC3)n2)c1C
InChIKey: SSYPIIPRUWAYCB-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human cardiac sodium channel Nav1.5 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 486.5, ALogP 4.95, HBA 7, HBD 2, PSA 92.27, QED 0.51
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)n2)c1C
InChIKey: JFTTWRHSUYMBCX-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human cardiac sodium channel Nav1.5 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 502.5, ALogP 4.83, HBA 8, HBD 2, PSA 101.5, QED 0.47
Compound (SMILES): C[C@H]1CCCN1CCCOc1ccc(-c2ccc(=O)[nH]n2)cc1
InChIKey: XUKROCVZGZNGSI-AWEZNQCLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 313.4, ALogP 2.69, HBA 4, HBD 1, PSA 58.22, QED 0.83
Compound (SMILES): O=c1ccc(-c2ccc(OCCCN3CCCC3)cc2)n[nH]1
InChIKey: ZOYICIUZAKWQLX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 299.37, ALogP 2.3, HBA 4, HBD 1, PSA 58.22, QED 0.83
Compound (SMILES): O=c1ccc(-c2ccc(OCCCN3CCCCC3)cc2)n[nH]1
InChIKey: IMHDBSPIICNYKZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 313.4, ALogP 2.69, HBA 4, HBD 1, PSA 58.22, QED 0.83
Compound (SMILES): O=c1ccc(-c2ccc(OCCCN3CCOCC3)cc2)n[nH]1
InChIKey: SPIUWADXBWWZRR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 822 nM (pChEMBL 6.079999923706055)
Descriptors: MW 315.37, ALogP 1.54, HBA 5, HBD 1, PSA 67.45, QED 0.82
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(C)n2)cc1
InChIKey: LWTPHINMYBPWKW-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 327.43, ALogP 2.7, HBA 5, HBD 0, PSA 47.36, QED 0.77
Compound (SMILES): CCn1nc(-c2ccc(OCCCN3CCC[C@H]3C)cc2)ccc1=O
InChIKey: YYQHFNTWPUXHOE-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 341.46, ALogP 3.18, HBA 5, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): CC(C)n1nc(-c2ccc(OCCCN3CCC[C@H]3C)cc2)ccc1=O
InChIKey: LSEZBLNGHQSXOW-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 355.48, ALogP 3.74, HBA 5, HBD 0, PSA 47.36, QED 0.71
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(Cc3ccccc3)n2)cc1
InChIKey: RHWZUOYNWFIKDR-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 403.53, ALogP 4.21, HBA 5, HBD 0, PSA 47.36, QED 0.53
Compound (SMILES): Cn1nc(-c2ccc(OCCCN3CCCCC3)cc2)ccc1=O
InChIKey: RLFMOUXTFPMOEA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 327.43, ALogP 2.7, HBA 5, HBD 0, PSA 47.36, QED 0.77
Compound (SMILES): Cn1nc(-c2ccc(OCCCN3CCC[C@H]3CO)cc2)ccc1=O
InChIKey: HMWUMDYJJCTNOG-INIZCTEOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 343.43, ALogP 1.67, HBA 6, HBD 1, PSA 67.59, QED 0.77
Compound (SMILES): Cn1nc(-c2ccc(OCCCN3CCC[C@@H]3CO)cc2)ccc1=O
InChIKey: HMWUMDYJJCTNOG-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 343.43, ALogP 1.67, HBA 6, HBD 1, PSA 67.59, QED 0.77
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2cn[nH]c(=O)c2)cc1
InChIKey: DNVBBWNTRFFIHW-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 313.4, ALogP 2.69, HBA 4, HBD 1, PSA 58.22, QED 0.83
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-n2ncccc2=O)cc1
InChIKey: UDVNHVPHKIPIHW-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 313.4, ALogP 2.49, HBA 5, HBD 0, PSA 47.36, QED 0.77
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)[nH]n2)cc1.Cl
InChIKey: WJUJICMNSMPLLG-PFEQFJNWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.4, ALogP 2.69, HBA 4, HBD 1, PSA 58.22, QED 0.83
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N(C3CC3c3ccccc3)C(=O)C2C1
InChIKey: TWDSYKIINURWKN-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene expression
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 466.54, ALogP 4.39, HBA 3, HBD 1, PSA 72.96, QED 0.58
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1
InChIKey: TWDSYKIINURWKN-VJTSUQJLSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 466.54, ALogP 4.39, HBA 3, HBD 1, PSA 72.96, QED 0.58
Compound (SMILES): O=C(Nc1cccc(Cl)c1Cl)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1
InChIKey: XRMMCTRJDOBPAE-JLSDUUJJSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 459.33, ALogP 4.03, HBA 3, HBD 1, PSA 72.96, QED 0.71
Compound (SMILES): O=C(Nc1cccc(Cl)c1Cl)N1CCN2C(=O)N([C@@H]3C[C@H]3c3ccccc3)C(=O)[C@@H]2C1
InChIKey: XRMMCTRJDOBPAE-QGTPRVQTSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 459.33, ALogP 4.03, HBA 3, HBD 1, PSA 72.96, QED 0.71
Compound (SMILES): O=C(Nc1cccc(Cl)c1Cl)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@H]2C1
InChIKey: XRMMCTRJDOBPAE-FHLIZLRMSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 459.33, ALogP 4.03, HBA 3, HBD 1, PSA 72.96, QED 0.71
Compound (SMILES): O=C(Nc1cccc(Cl)c1Cl)N1CCN2C(=O)N([C@@H]3C[C@H]3c3ccccc3)C(=O)[C@H]2C1
InChIKey: XRMMCTRJDOBPAE-BMGDILEWSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 459.33, ALogP 4.03, HBA 3, HBD 1, PSA 72.96, QED 0.71
Compound (SMILES): O=C(Nc1c(Cl)cc(F)cc1Cl)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1
InChIKey: CEQYKGMKRAILAB-JLSDUUJJSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 477.32, ALogP 4.17, HBA 3, HBD 1, PSA 72.96, QED 0.68
Compound (SMILES): N#Cc1cc(Cl)c(NC(=O)N2CCN3C(=O)N([C@H]4C[C@@H]4c4ccccc4)C(=O)[C@@H]3C2)c(Cl)c1
InChIKey: IKVPZWMBHFZWES-MNEFBYGVSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 484.34, ALogP 3.9, HBA 4, HBD 1, PSA 96.75, QED 0.67
Compound (SMILES): CN(C)C(=O)c1cc(Cl)c(NC(=O)N2CCN3C(=O)N([C@H]4C[C@@H]4c4ccccc4)C(=O)[C@@H]3C2)c(Cl)c1
InChIKey: QZCVQRVVICEEFU-UXPWSPDFSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 530.41, ALogP 3.73, HBA 4, HBD 1, PSA 93.27, QED 0.61
Compound (SMILES): CS(=O)(=O)c1cc(Cl)c(NC(=O)N2CCN3C(=O)N([C@H]4C[C@@H]4c4ccccc4)C(=O)[C@@H]3C2)c(Cl)c1
InChIKey: NHMANSSYHODKLI-MNEFBYGVSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 537.43, ALogP 3.43, HBA 5, HBD 1, PSA 107.1, QED 0.6
Compound (SMILES): O=C(Nc1cccnc1-c1ccccc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1
InChIKey: KTUAMYOQSDFRNT-PUHATCMVSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 467.53, ALogP 3.79, HBA 4, HBD 1, PSA 85.85, QED 0.59
Compound (SMILES): O=C(Nc1cccnc1-c1cccc(Cl)c1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1
InChIKey: VKKSTFWZGBMPED-PUHATCMVSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 501.97, ALogP 4.44, HBA 4, HBD 1, PSA 85.85, QED 0.54
Compound (SMILES): N#Cc1cccc(-c2ncccc2NC(=O)N2CCN3C(=O)N([C@H]4C[C@@H]4c4ccccc4)C(=O)[C@@H]3C2)c1
InChIKey: RKZIYEGUDVQRLL-NHTMILBNSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 492.54, ALogP 3.66, HBA 5, HBD 1, PSA 109.64, QED 0.56
Compound (SMILES): O=C(Nc1cccnc1-c1ccsc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1
InChIKey: LETJYZXNYCRDPZ-GIVPXCGWSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 473.56, ALogP 3.85, HBA 5, HBD 1, PSA 85.85, QED 0.58
Compound (SMILES): O=C(Nc1ccnn1-c1ccccc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1
InChIKey: TWMLIINATAHGQX-HKBOAZHASA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 456.51, ALogP 2.91, HBA 5, HBD 1, PSA 90.78, QED 0.61
Compound (SMILES): O=C(Nc1ccnn1-c1cccc(Cl)c1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1
InChIKey: WFNQQDXSPYQWJZ-HKBOAZHASA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 490.95, ALogP 3.56, HBA 5, HBD 1, PSA 90.78, QED 0.57
Compound (SMILES): O=C(Nc1ccnn1-c1cccc(F)c1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1
InChIKey: CSFRZGLSUQFFQY-HKBOAZHASA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 474.5, ALogP 3.05, HBA 5, HBD 1, PSA 90.78, QED 0.59
Compound (SMILES): C[C@]12CN(C(=O)Nc3ccccc3-c3ccccc3)CCN1C(=O)N([C@H]1C[C@@H]1c1ccccc1)C2=O
InChIKey: KKLDDEYDXMGNQG-OBZNHSRCSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 480.57, ALogP 4.78, HBA 3, HBD 1, PSA 72.96, QED 0.55
Compound (SMILES): C[C@@]12CN(C(=O)Nc3ccccc3-c3ccccc3)CCN1C(=O)N([C@H]1C[C@@H]1c1ccccc1)C2=O
InChIKey: KKLDDEYDXMGNQG-APJNYFBKSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 480.57, ALogP 4.78, HBA 3, HBD 1, PSA 72.96, QED 0.55
Compound (SMILES): C[C@@]12CN(C(=O)Nc3ccnn3-c3ccccc3)CCN1C(=O)N([C@H]1C[C@@H]1c1ccccc1)C2=O
InChIKey: SWQLTIWVDZKVMH-SWYRRKHMSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 470.53, ALogP 3.3, HBA 5, HBD 1, PSA 90.78, QED 0.59
Compound (SMILES): Cc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIKey: FAFWNGSTCOBJKT-NRFANRHFSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 470.53, ALogP 4.54, HBA 6, HBD 1, PSA 81, QED 0.45
Compound (SMILES): Cc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIKey: JMJJALVWBXMBRZ-QFIPXVFZSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 484.55, ALogP 4.85, HBA 6, HBD 1, PSA 81, QED 0.42
Compound (SMILES): Cc1c(CC(=O)O)c2cc(Cl)ccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIKey: FGWQXWPDBISCQU-NRFANRHFSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 504.97, ALogP 5.19, HBA 6, HBD 1, PSA 81, QED 0.39
Compound (SMILES): Cc1c(CC(=O)O)c2cc(F)ccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIKey: IIWBXJIMFARCEB-NRFANRHFSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 488.52, ALogP 4.68, HBA 6, HBD 1, PSA 81, QED 0.42
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIKey: WMUFBYGHMKJROO-QFIPXVFZSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 500.55, ALogP 4.55, HBA 7, HBD 1, PSA 90.23, QED 0.4
Compound (SMILES): Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)ccc1C(=O)n1c(C)c(CC(=O)O)c2ccccc21
InChIKey: CLCVZIUBJHRUGU-NRFANRHFSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Displacement of [3H]-PGD2 from mouse DP receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 484.55, ALogP 4.85, HBA 6, HBD 1, PSA 81, QED 0.42
Compound (SMILES): Cc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1Cl
InChIKey: VVMZTWUJULFMLF-IBGZPJMESA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Displacement of [3H]-PGD2 from mouse DP receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 504.97, ALogP 5.19, HBA 6, HBD 1, PSA 81, QED 0.39
Compound (SMILES): Cc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1F
InChIKey: ISOIWEXRGUWTEX-IBGZPJMESA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Displacement of [3H]-PGD2 from mouse DP receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 488.52, ALogP 4.68, HBA 6, HBD 1, PSA 81, QED 0.42
Compound (SMILES): Cc1cc(C(=O)n2c(C)c(CC(=O)O)c3ccccc32)ccc1OC[C@@H]1CN(C)c2ccccc2O1
InChIKey: NBABHFYVGZNYRI-NRFANRHFSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Displacement of [3H]-PGD2 from mouse DP receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 484.55, ALogP 4.85, HBA 6, HBD 1, PSA 81, QED 0.42
Compound (SMILES): Cc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)c(Cl)c1
InChIKey: SNSGVPMIGUZIHF-IBGZPJMESA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Displacement of [3H]-PGD2 from mouse DP receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 504.97, ALogP 5.19, HBA 6, HBD 1, PSA 81, QED 0.39
Compound (SMILES): Cc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)c(F)c1
InChIKey: ZUAVCTGULPYREC-IBGZPJMESA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Displacement of [3H]-PGD2 from mouse DP receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 488.52, ALogP 4.68, HBA 6, HBD 1, PSA 81, QED 0.42
Compound (SMILES): CCOC(=O)CC(=O)Nc1ccc(C(=O)O)cc1
InChIKey: CIIBCTSKJNXPLW-UHFFFAOYSA-N
Target: Aminoacyl tRNA synthase complex-interacting multifunctional protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13155
Assay: Inhibition of AIMP2 DX2 isoform (unknown origin) expressed in human H460 cells incubated for 4 hrs by luciferase reporter gene assay
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 251.24, ALogP 1.28, HBA 4, HBD 2, PSA 92.7, QED 0.61
Compound (SMILES): CC(=O)NCCN(C)c1cccc(OCCCOc2cccc(N(C)CCNC(C)=O)c2)c1
InChIKey: WIULYJJPCALTGC-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT2 receptor expressed in mouse NIH-3T3 cell membrane
Measurement: Ki = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 456.59, ALogP 2.68, HBA 6, HBD 2, PSA 83.14, QED 0.43
Compound (SMILES): C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)[C@H](OC(=O)C(C)CC(C)CC(C)CC)CC[C@@H]1C
InChIKey: CVLZBOJHINAXHY-VAXWEKKDSA-N
Target: Proprotein convertase subtilisin/kexin type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16549
Assay: Inhibition of recombinant type 8 subtilisin using Arg-Glu-(EDANS)- Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys-(DALBCYL)-Arg fluorogenic substrate preincubated for 1 hr measured after 1 hr at 1 min interval by fluorescence assay
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 432.6, ALogP 4.63, HBA 5, HBD 1, PSA 76.13, QED 0.33
Compound (SMILES): O=C(O)CCc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1
InChIKey: FDSRUPLKDQKAAX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 after 8 hrs by luciferase reporter gene assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 399.45, ALogP 4.29, HBA 3, HBD 1, PSA 74.68, QED 0.6
Compound (SMILES): O=C(O)COc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1
InChIKey: HGOOOJAHOUQCDO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 after 8 hrs by luciferase reporter gene assay
Measurement: EC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 401.42, ALogP 3.74, HBA 4, HBD 1, PSA 83.91, QED 0.61
Compound (SMILES): CCC(Cc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1)C(=O)O
InChIKey: OBNPHXKERYVVBP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta expressed in HEK293 after 8 hrs by luciferase reporter gene assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 427.5, ALogP 4.93, HBA 3, HBD 1, PSA 74.68, QED 0.52
Compound (SMILES): CCC(Cc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2O)cc1)C(=O)O
InChIKey: ALEJRJSBSGWGCD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta expressed in HEK293 after 8 hrs by luciferase reporter gene assay
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 443.5, ALogP 4.63, HBA 4, HBD 2, PSA 94.91, QED 0.5
Compound (SMILES): CCC(Cc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2OC)cc1)C(=O)O
InChIKey: CYBICBBHMXTCRI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta expressed in HEK293 after 8 hrs by luciferase reporter gene assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 457.53, ALogP 4.93, HBA 4, HBD 1, PSA 83.91, QED 0.46
Compound (SMILES): CCOc1cc(N2C(=O)c3ccccc3C2=O)ccc1CCc1ccc(CC(CC)C(=O)O)cc1
InChIKey: PMFWRAGPLVIDGB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta expressed in HEK293 after 8 hrs by luciferase reporter gene assay
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 471.55, ALogP 5.32, HBA 4, HBD 1, PSA 83.91, QED 0.4
Compound (SMILES): CCCOc1cc(N2C(=O)c3ccccc3C2=O)ccc1CCc1ccc(CC(CC)C(=O)O)cc1
InChIKey: ZPSPDBLGNWMFEX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta expressed in HEK293 after 8 hrs by luciferase reporter gene assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 485.58, ALogP 5.71, HBA 4, HBD 1, PSA 83.91, QED 0.35
Compound (SMILES): CCCCOc1cc(N2C(=O)c3ccccc3C2=O)ccc1CCc1ccc(CC(CC)C(=O)O)cc1
InChIKey: LZBUJINCDZYEQT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta expressed in HEK293 after 8 hrs by luciferase reporter gene assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 499.61, ALogP 6.1, HBA 4, HBD 1, PSA 83.91, QED 0.24
Compound (SMILES): CC[C@@H](Cc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2OC)cc1)C(=O)O
InChIKey: CYBICBBHMXTCRI-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta expressed in HEK293 after 8 hrs by luciferase reporter gene assay
Measurement: EC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 457.53, ALogP 4.93, HBA 4, HBD 1, PSA 83.91, QED 0.46