lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCCN1CCN(C(C)=O)CC1)c1ccccc1
InChIKey: BWKAHABETZLDBG-AHKZPQOWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 478.57, ALogP 3.23, HBA 6, HBD 0, PSA 65.45, QED 0.64
Compound (SMILES): COc1ccc(-c2ccccc2)cc1NS(=O)(=O)c1cc(Cl)cc(Cl)c1O
InChIKey: SIIPNDKXZOTLEA-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of ATP citrate lyase (unknown origin) using sodium citrate as substrate by ADP-Glo luminescence assay
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 424.31, ALogP 5.18, HBA 4, HBD 2, PSA 75.63, QED 0.59
Compound (SMILES): CC(=O)C1=NN2c3cc(Cl)ccc3OC[C@H]2[C@@]1(CCCN1CCN(C(C)=O)CC1)c1ccccc1
InChIKey: AZOJERYDGJIDNE-AHKZPQOWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK cells
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 495.02, ALogP 3.75, HBA 6, HBD 0, PSA 65.45, QED 0.61
Compound (SMILES): CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCCN)c1ccccc1
InChIKey: RZCZKNPTZMHVSH-PZJWPPBQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK cells
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 367.42, ALogP 3.03, HBA 5, HBD 1, PSA 67.92, QED 0.88
Compound (SMILES): CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCCO)c1ccccc1
InChIKey: DVLXDPTZHLUZHB-PZJWPPBQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK cells
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 368.41, ALogP 3.06, HBA 5, HBD 1, PSA 62.13, QED 0.88
Compound (SMILES): CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCCN1CCNCC1)c1ccccc1
InChIKey: MBPICXUBVCOQJO-UKILVPOCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK cells
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 436.53, ALogP 2.98, HBA 6, HBD 1, PSA 57.17, QED 0.75
Compound (SMILES): CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCCN1CCNC(=O)CC1)c1ccccc1
InChIKey: SWZQJGBKFZAFAX-JYFHCDHNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK cells
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 464.54, ALogP 2.89, HBA 6, HBD 1, PSA 74.24, QED 0.71
Compound (SMILES): CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCCN1CCC(=O)N(C)CC1)c1ccccc1
InChIKey: SDWJBJHQWZLCOE-RPLLCQBOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK cells
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 478.57, ALogP 3.23, HBA 6, HBD 0, PSA 65.45, QED 0.64
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)OC)C2)cc1
InChIKey: RZISBFWRHNXABZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 424.48, ALogP 1.22, HBA 7, HBD 2, PSA 122.24, QED 0.4
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)OCC)C2)cc1
InChIKey: PPNXUTAPILQZQN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 438.5, ALogP 1.61, HBA 7, HBD 2, PSA 122.24, QED 0.38
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)OCC(C)C)C2)cc1
InChIKey: AGMWQNDXCWDRDZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 466.56, ALogP 2.24, HBA 7, HBD 2, PSA 122.24, QED 0.34
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)OC(C)(C)C)C2)cc1
InChIKey: NYRVSWKULSLJMD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 466.56, ALogP 2.39, HBA 7, HBD 2, PSA 122.24, QED 0.37
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)C(C)C)C2)cc1
InChIKey: UVFPNZAMZZIJLE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 436.53, ALogP 1.63, HBA 6, HBD 2, PSA 113.01, QED 0.38
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)C(C)CC)C2)cc1
InChIKey: GRFJGGIFOFQTRL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 450.56, ALogP 2.02, HBA 6, HBD 2, PSA 113.01, QED 0.36
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)c3ccccc3)C2)cc1
InChIKey: JQJWNYAMOJOHCE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 470.55, ALogP 2.29, HBA 6, HBD 2, PSA 113.01, QED 0.36
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)c3ccccc3C)C2)cc1
InChIKey: SQWKFISUTRRKSE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 484.57, ALogP 2.6, HBA 6, HBD 2, PSA 113.01, QED 0.35
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)c3cccc(C)c3)C2)cc1
InChIKey: RYUNWXPVOIGBCD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 484.57, ALogP 2.6, HBA 6, HBD 2, PSA 113.01, QED 0.35
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)c3ccc(C)cc3)C2)cc1
InChIKey: LEMMSOIQHPOJRA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 484.57, ALogP 2.6, HBA 6, HBD 2, PSA 113.01, QED 0.35
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)c3ccc(COCC)cc3)C2)cc1
InChIKey: OAXXNDPRBWJXOJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 528.63, ALogP 2.83, HBA 7, HBD 2, PSA 122.24, QED 0.28
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(S(=O)(=O)C(C)C)C2)cc1
InChIKey: YFKTVOCECCSHLJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 472.59, ALogP 1.19, HBA 7, HBD 2, PSA 130.08, QED 0.33
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(S(=O)(=O)Cc3ccccc3)C2)cc1
InChIKey: ZXFJUXBYVRDBQU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 520.63, ALogP 1.98, HBA 7, HBD 2, PSA 130.08, QED 0.29
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(S(=O)(=O)Cc3ccncc3)C2)cc1
InChIKey: KLUBFNJJJWONQA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 521.62, ALogP 1.38, HBA 8, HBD 2, PSA 142.97, QED 0.29
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)N(CC)CC)C2)cc1
InChIKey: NSSBNBOQWRPCCV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 465.57, ALogP 1.91, HBA 6, HBD 2, PSA 116.25, QED 0.34
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCNC2)cc1
InChIKey: CBVWAXQRTCTDDH-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 366.44, ALogP 0.74, HBA 6, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)OCC)C2)cc1
InChIKey: UAIMSPBCAMKARB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 437.52, ALogP 1.64, HBA 7, HBD 3, PSA 125.04, QED 0.34
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)c3cccc(C)c3)C2)cc1
InChIKey: ZUAUVLUKHSXGGD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 483.59, ALogP 2.63, HBA 6, HBD 3, PSA 115.81, QED 0.32
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(S(=O)(=O)C(C)C)C2)cc1
InChIKey: RZAVXBHMHDOVTM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 471.6, ALogP 1.22, HBA 7, HBD 3, PSA 132.88, QED 0.29
Compound (SMILES): CCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: ATUOXIPDZVUQQS-HNDWKTGHSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor by cAMP assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 345.44, ALogP 3.03, HBA 3, HBD 2, PSA 77.84, QED 0.67
Compound (SMILES): CCCC/C(C)=C/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: SJKJSDLRYXXUDS-BJSAIBKMSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]PGE2 from human EP2 receptor expressed in HEK293 cells
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 355.48, ALogP 4.61, HBA 2, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): CCCC/C(C)=C\C=C\[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: SJKJSDLRYXXUDS-TXTRBURLSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]PGE2 from human EP2 receptor expressed in HEK293 cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 355.48, ALogP 4.61, HBA 2, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): CCCC/C=C\C=C\[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: PHXOOOCXNKXMBL-WMPMEIDDSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at EP2 receptor expressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 341.45, ALogP 4.22, HBA 2, HBD 1, PSA 57.61, QED 0.54
Compound (SMILES): CC(C)=C/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: HHOFHJTWHYKKJJ-RCFWFJCLSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 313.4, ALogP 3.44, HBA 2, HBD 1, PSA 57.61, QED 0.82
Compound (SMILES): CCCC/C=C(C)/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: RWAYWKZUQOPYIW-AXKMAGBMSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at EP2 receptor expressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 355.48, ALogP 4.61, HBA 2, HBD 1, PSA 57.61, QED 0.52
Compound (SMILES): CC/C(C)=C\C=C\[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIKey: AZIZGTFREXFXEG-LMYCACMUSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 327.42, ALogP 3.83, HBA 2, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): C/C(=C/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1)CC1CCCC1
InChIKey: XGMRKOGAPOWAEB-CAUZOADQSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor expressed in HEK293 cells
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 381.52, ALogP 5, HBA 2, HBD 1, PSA 57.61, QED 0.64
Compound (SMILES): C/C(=C\C=C\[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1)c1ccccc1
InChIKey: OVWCEHQXEOKSBR-IZJUNRQYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at EP2 receptor expressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.47, ALogP 4.58, HBA 2, HBD 1, PSA 57.61, QED 0.72
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCN4CCOCC4)cc2-3)cn1
InChIKey: SRROIPFGGDHJCJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 387.44, ALogP 2.63, HBA 6, HBD 1, PSA 87.06, QED 0.57
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(C(C(=O)Nc2ccccc2)C(=O)Nc2ccccc2)cc1
InChIKey: PQBSIJBZIHNQIM-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 expressed in domain of SMRT
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 464.53, ALogP 4.88, HBA 4, HBD 4, PSA 113.32, QED 0.23
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCCN4CCOCC4)cc2-3)cn1
InChIKey: WUBHCQHBUVGGRX-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 415.5, ALogP 3.41, HBA 6, HBD 1, PSA 87.06, QED 0.47
Compound (SMILES): Cc1ccc(-c2csc(NN=C3CCCC3)n2)cc1
InChIKey: IYAKWGOJXQIXSN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 271.39, ALogP 4.46, HBA 4, HBD 1, PSA 37.28, QED 0.84
Compound (SMILES): COc1ccc(-c2csc(NN=C3CCCC3)n2)cc1
InChIKey: XHYZSHVRUWFCNJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 287.39, ALogP 4.16, HBA 5, HBD 1, PSA 46.51, QED 0.86
Compound (SMILES): O=[N+]([O-])c1cccc(-c2csc(NN=C3CCCC3)n2)c1
InChIKey: CQPTUWPFQMZPJP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 302.36, ALogP 4.06, HBA 6, HBD 1, PSA 80.42, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccc(-c2csc(NN=C3CCCC3)n2)cc1
InChIKey: DVNGUIAUHYPPNY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 302.36, ALogP 4.06, HBA 6, HBD 1, PSA 80.42, QED 0.68
Compound (SMILES): N#Cc1ccc(-c2csc(NN=C3CCCC3)n2)cc1
InChIKey: XAEJIFARBQJLML-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 282.37, ALogP 4.02, HBA 5, HBD 1, PSA 61.07, QED 0.86
Compound (SMILES): Clc1ccc(-c2csc(NN=C3CCCC3)n2)cc1
InChIKey: YYTHPXHGWSAKIZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 291.81, ALogP 4.81, HBA 4, HBD 1, PSA 37.28, QED 0.82
Compound (SMILES): COc1ccc(-c2csc(N/N=C3\CCCCC3C)n2)cc1
InChIKey: DKRVVZCXRBUGBO-XDJHFCHBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 2762 nM (pChEMBL 5.559999942779541)
Descriptors: MW 315.44, ALogP 4.8, HBA 5, HBD 1, PSA 46.51, QED 0.82
Compound (SMILES): CC1CCC(=NNc2nc(-c3ccc(Cl)cc3)cs2)CC1
InChIKey: HJKNANBCCFIUBG-RGEXLXHISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 319.86, ALogP 5.44, HBA 4, HBD 1, PSA 37.28, QED 0.76
Compound (SMILES): c1ccc(-c2csc(NN=C3CCCCCC3)n2)cc1
InChIKey: HFWROKPXAPGNOY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 285.42, ALogP 4.93, HBA 4, HBD 1, PSA 37.28, QED 0.64
Compound (SMILES): NC(=O)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIKey: DCTIKIWYRXDSOC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human recombinant cKit by FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 426.38, ALogP 3.37, HBA 6, HBD 3, PSA 115.57, QED 0.56
Compound (SMILES): CCNC(=O)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIKey: LQXIQYJEMNHPCH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 454.43, ALogP 4.02, HBA 6, HBD 3, PSA 101.58, QED 0.5
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIKey: HAQQTZNLPUNEGW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 525.56, ALogP 4.34, HBA 7, HBD 3, PSA 104.82, QED 0.34
Compound (SMILES): CCN(CC)CCCNC(=O)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIKey: RMIFSWAMEGYQEO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 539.58, ALogP 4.73, HBA 7, HBD 3, PSA 104.82, QED 0.29
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIKey: PYSNXODTSWLJKM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 553.57, ALogP 3.72, HBA 8, HBD 3, PSA 114.05, QED 0.33
Compound (SMILES): O=C(NC1CC1)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIKey: NCJGUXSHLPYQDR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 466.44, ALogP 4.16, HBA 6, HBD 3, PSA 101.58, QED 0.48
Compound (SMILES): CS(=O)(=O)CCNC(=O)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIKey: NXEKPYWQVKXSPV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 532.53, ALogP 3.04, HBA 8, HBD 3, PSA 135.72, QED 0.38
Compound (SMILES): COCCNC(=O)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIKey: WZERXMDVFBGCAP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 484.46, ALogP 3.64, HBA 7, HBD 3, PSA 110.81, QED 0.4
Compound (SMILES): COCCCNC(=O)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIKey: BLXZMOITRCHHRV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 498.49, ALogP 4.03, HBA 7, HBD 3, PSA 110.81, QED 0.36
Compound (SMILES): O=C(NCCO)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIKey: XTMWIEVQVYQIFB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 470.43, ALogP 2.99, HBA 7, HBD 4, PSA 121.81, QED 0.4
Compound (SMILES): Nc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIKey: COXZTUCUTWYLEP-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human recombinant cKit by FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 398.37, ALogP 3.85, HBA 6, HBD 3, PSA 98.5, QED 0.6
Compound (SMILES): CC(=O)Nc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIKey: JDQIOIVXAWOMGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 440.41, ALogP 4.23, HBA 6, HBD 3, PSA 101.58, QED 0.53
Compound (SMILES): N#Cc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIKey: MBVMUJLUEAVVFH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 408.36, ALogP 4.14, HBA 6, HBD 2, PSA 96.27, QED 0.66
Compound (SMILES): NC(=S)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIKey: DIOLCKJIPOAFOB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 442.45, ALogP 3.9, HBA 6, HBD 3, PSA 98.5, QED 0.5
Compound (SMILES): O=C(Nc1ccc2c(c1)OC(F)(F)O2)c1ccccc1NCc1ccnc(C2=NCCN2)c1
InChIKey: QDDQDPRUOSGUNC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 451.43, ALogP 3.62, HBA 7, HBD 3, PSA 96.87, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIKey: YZNNUIOSLHHWJF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 476.46, ALogP 3.64, HBA 7, HBD 3, PSA 118.65, QED 0.48
Compound (SMILES): CNc1nccc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)n1
InChIKey: LRUKBEHTGXFIJS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 413.38, ALogP 3.7, HBA 7, HBD 3, PSA 97.4, QED 0.57
Compound (SMILES): CN(C)c1nccc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)n1
InChIKey: ROESLTYJYYWMJD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 427.41, ALogP 3.73, HBA 7, HBD 2, PSA 88.61, QED 0.62
Compound (SMILES): CNc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIKey: QXMRDWNIKLPTAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 412.4, ALogP 4.31, HBA 6, HBD 3, PSA 84.51, QED 0.56
Compound (SMILES): COCCNc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIKey: KOTIZNKRVDGKNU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 456.45, ALogP 4.33, HBA 7, HBD 3, PSA 93.74, QED 0.41
Compound (SMILES): O=C(Nc1ccc2c(c1)OC(F)(F)O2)c1ccccc1NCc1ccnc(NCCO)c1
InChIKey: MBUPGYAZYBFASN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 442.42, ALogP 3.67, HBA 7, HBD 4, PSA 104.74, QED 0.42
Compound (SMILES): COCCCNc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIKey: ZUURGOPVVCUCTB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 470.48, ALogP 4.72, HBA 7, HBD 3, PSA 93.74, QED 0.37
Compound (SMILES): O=C(Nc1ccc2c(c1)OC(F)(F)O2)c1ccccc1NCc1ccnc(NCCCO)c1
InChIKey: IHZBPVIBWDITMK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 456.45, ALogP 4.06, HBA 7, HBD 4, PSA 104.74, QED 0.36
Compound (SMILES): O=C(Nc1ccc2c(c1)OC(F)(F)O2)c1ccccc1NCc1ccnc(NCCOCCO)c1
InChIKey: IDFVXZZDQOMMGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 486.48, ALogP 3.69, HBA 8, HBD 4, PSA 113.97, QED 0.3
Compound (SMILES): O=C(Nc1ccc2c(c1)OC(F)(F)O2)c1ccccc1NCc1ccnc(NCCCn2ccnc2)c1
InChIKey: NRCYJQOXMJLQTP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 506.51, ALogP 4.97, HBA 8, HBD 3, PSA 102.33, QED 0.26
Compound (SMILES): O=C(Nc1ccc2c(c1)OC(F)(F)O2)c1ccccc1NCc1ccnc(NCCc2cnc[nH]2)c1
InChIKey: FLYZOVOQWUDRBN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 492.49, ALogP 4.65, HBA 7, HBD 4, PSA 113.19, QED 0.27
Compound (SMILES): CNC(=O)Nc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIKey: VBXKSTHBDBMAQV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 455.42, ALogP 4.02, HBA 6, HBD 4, PSA 113.61, QED 0.45
Compound (SMILES): CCNC(=O)Nc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIKey: ACBAZTUYTSKGTP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 469.45, ALogP 4.41, HBA 6, HBD 4, PSA 113.61, QED 0.41
Compound (SMILES): O=C(Nc1ccccc1)Nc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIKey: BOPCXEIMMJMHTF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 517.49, ALogP 5.91, HBA 6, HBD 4, PSA 113.61, QED 0.24
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)Nc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIKey: IJYMFACDQZQZLG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 557.56, ALogP 6.4, HBA 6, HBD 4, PSA 113.61, QED 0.21
Compound (SMILES): O=C(NCc1ccccc1)Nc1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIKey: QRLOFSLOYOQNON-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 531.52, ALogP 5.59, HBA 6, HBD 4, PSA 113.61, QED 0.24
Compound (SMILES): CNC(=O)c1cc(CNc2ncsc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIKey: GXFMUXGPPXGMTM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 447.42, ALogP 3.08, HBA 8, HBD 3, PSA 114.47, QED 0.53
Compound (SMILES): CNC(=O)c1cc(CNc2ncsc2C(=O)Nc2ccc3c(c2)OC(F)(F)C(F)(F)O3)ccn1
InChIKey: BAFNQSRMVYVKQR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 497.43, ALogP 3.72, HBA 8, HBD 3, PSA 114.47, QED 0.44
Compound (SMILES): O=C(Nc1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1ncsc1NCc1ccncc1
InChIKey: PIMSTQWPHQNTGW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 440.38, ALogP 4.36, HBA 7, HBD 2, PSA 85.37, QED 0.57
Compound (SMILES): CNC(=O)c1cc(CNc2c(C(=O)Nc3ccc4c(c3)OC(F)(F)O4)cnn2C)ccn1
InChIKey: FJYFVYKYNSQZCC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 444.4, ALogP 2.36, HBA 8, HBD 3, PSA 119.4, QED 0.53
Compound (SMILES): CNC(=O)c1cc(CNc2ccsc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIKey: CXDOYTGMCAHUID-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 446.44, ALogP 3.69, HBA 7, HBD 3, PSA 101.58, QED 0.53
Compound (SMILES): CNC(=O)Nc1ccc(CNc2c(C(=O)Nc3ccc4c(c3)OC(F)(F)C(F)(F)O4)cnn2C)cn1
InChIKey: MEQSMKIFBMBPQX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 509.42, ALogP 3.39, HBA 8, HBD 4, PSA 131.43, QED 0.37
Compound (SMILES): CNC(=O)Nc1ccc(CNc2c(C(=O)Nc3ccc(SC(F)(F)F)cc3)cnn2C)cn1
InChIKey: MHVFDATVTOZXQW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 479.49, ALogP 4.04, HBA 7, HBD 4, PSA 112.97, QED 0.38
Compound (SMILES): CCNC(=O)Nc1ccc(CNc2ncsc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)cn1
InChIKey: BPGIPYJOESFNQI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 476.47, ALogP 3.87, HBA 8, HBD 4, PSA 126.5, QED 0.41
Compound (SMILES): CNC(=O)Nc1ccc(CNc2ncsc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)cn1
InChIKey: APMQKHHNTLVDQD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 462.44, ALogP 3.48, HBA 8, HBD 4, PSA 126.5, QED 0.44
Compound (SMILES): O=C(Nc1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1ccccc1NCc1ccncc1
InChIKey: DKDIYRYSJHNWTO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 433.36, ALogP 4.9, HBA 5, HBD 2, PSA 72.48, QED 0.56
Compound (SMILES): CNC(=O)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
InChIKey: OYNIXDXAPYDRHC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 440.41, ALogP 3.63, HBA 6, HBD 3, PSA 101.58, QED 0.54
Compound (SMILES): Cc1nc2c(cnn2-c2ccccc2)c(=O)n1-c1ccc(Cl)cc1
InChIKey: QOIILHBCASHADR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 receptor expressed in 132N1 cells assessed as inhibition of glutamate-induced calcium flux by FLIPR assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 336.78, ALogP 3.53, HBA 5, HBD 0, PSA 52.71, QED 0.56
Compound (SMILES): Cc1nc2c(cnn2-c2ccccc2)c(=O)n1-c1ccc(Br)cc1
InChIKey: NBDNNRXDKVMOIX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 receptor expressed in 132N1 cells assessed as inhibition of glutamate-induced calcium flux by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.23, ALogP 3.64, HBA 5, HBD 0, PSA 52.71, QED 0.53
Compound (SMILES): Cc1nc2c(cnn2-c2ccccc2)c(=O)n1-c1ccc(O)cc1
InChIKey: RHMPXPSEUXKQBG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 receptor expressed in 132N1 cells assessed as inhibition of glutamate-induced calcium flux by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.34, ALogP 2.59, HBA 6, HBD 1, PSA 72.94, QED 0.62
Compound (SMILES): Cc1nc2c(cnn2-c2ccccc2)c(=O)n1-c1ccc(OC(F)(F)F)cc1
InChIKey: UEBZANDYSXODPF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 receptor expressed in 132N1 cells assessed as inhibition of glutamate-induced calcium flux by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.33, ALogP 3.78, HBA 6, HBD 0, PSA 61.94, QED 0.54
Compound (SMILES): Cc1nc2c(cnn2-c2ccccc2)c(=O)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: KMMFALOSJFTXBS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 receptor expressed in 132N1 cells assessed as inhibition of glutamate-induced calcium flux by FLIPR assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 381.42, ALogP 1.53, HBA 7, HBD 1, PSA 112.87, QED 0.58
Compound (SMILES): Cc1nc2c(cnn2-c2ccccc2)c(=O)n1-c1ccc(Cl)c(F)c1
InChIKey: LMSDTIYFINPURL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 receptor expressed in 132N1 cells assessed as inhibition of glutamate-induced calcium flux by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.77, ALogP 3.67, HBA 5, HBD 0, PSA 52.71, QED 0.55
Compound (SMILES): Cc1nc2c(cnn2-c2ccccc2)c(=O)n1N1CCCCC1
InChIKey: XDKXTQKWFPCIMO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 receptor expressed in 132N1 cells assessed as inhibition of glutamate-induced calcium flux by FLIPR assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 309.37, ALogP 2.01, HBA 6, HBD 0, PSA 55.95, QED 0.73
Compound (SMILES): Cc1nc2c(cnn2-c2ccccc2)c(=O)n1N1CCCCCC1
InChIKey: DDVYUZDACHYZPV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 receptor expressed in 132N1 cells assessed as inhibition of glutamate-induced calcium flux by FLIPR assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 323.4, ALogP 2.4, HBA 6, HBD 0, PSA 55.95, QED 0.73
Compound (SMILES): Cc1nc2c(cnn2C2CCCCCC2)c(=O)n1-c1ccc(Cl)cc1
InChIKey: PFVXFJJFVXQNFL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 receptor expressed in 132N1 cells assessed as inhibition of glutamate-induced calcium flux by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.86, ALogP 4.44, HBA 5, HBD 0, PSA 52.71, QED 0.64
Compound (SMILES): Cc1nc2c(cnn2CC2CCCCC2)c(=O)n1-c1ccc(Cl)cc1
InChIKey: QWBQPMFOVCKZJK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 receptor expressed in 132N1 cells assessed as inhibition of glutamate-induced calcium flux by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.86, ALogP 4.12, HBA 5, HBD 0, PSA 52.71, QED 0.71
Compound (SMILES): Cc1ccccc1-n1ncc2c(=O)n(-c3ccc(Cl)cc3)c(C)nc21
InChIKey: ZHNTXQSBMKGLSO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 receptor expressed in 132N1 cells assessed as inhibition of glutamate-induced calcium flux by FLIPR assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 350.81, ALogP 3.84, HBA 5, HBD 0, PSA 52.71, QED 0.55
Compound (SMILES): Cc1cccc(-n2ncc3c(=O)n(-c4ccc(Cl)cc4)c(C)nc32)c1
InChIKey: XLCPROQNAKTQDD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 receptor expressed in 132N1 cells assessed as inhibition of glutamate-induced calcium flux by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.81, ALogP 3.84, HBA 5, HBD 0, PSA 52.71, QED 0.55
Compound (SMILES): Cc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)n1-c1ccc(Cl)cc1
InChIKey: RCVJKKYLQNAHPL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 receptor expressed in 132N1 cells assessed as inhibition of glutamate-induced calcium flux by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.23, ALogP 4.19, HBA 5, HBD 0, PSA 52.71, QED 0.53
Compound (SMILES): Cc1nc2c(cnn2-c2cccc(S(N)(=O)=O)c2)c(=O)n1-c1ccc(Cl)cc1
InChIKey: RHDZEQUJMAHFRP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 receptor expressed in 132N1 cells assessed as inhibition of glutamate-induced calcium flux by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.86, ALogP 2.18, HBA 7, HBD 1, PSA 112.87, QED 0.55
Compound (SMILES): Cc1nc2c(cnn2-c2ccc(S(N)(=O)=O)cc2)c(=O)n1-c1ccc(Cl)cc1
InChIKey: VRNFEVMRDQNBHD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 receptor expressed in 132N1 cells assessed as inhibition of glutamate-induced calcium flux by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.86, ALogP 2.18, HBA 7, HBD 1, PSA 112.87, QED 0.55
Compound (SMILES): Cc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)n1-c1ccc(Cl)cc1
InChIKey: YPTLSGJVECLVDH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 receptor expressed in 132N1 cells assessed as inhibition of glutamate-induced calcium flux by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.23, ALogP 4.19, HBA 5, HBD 0, PSA 52.71, QED 0.53
Compound (SMILES): Cc1nc2c(cnn2-c2ccccn2)c(=O)n1-c1ccc(Cl)cc1
InChIKey: BYCXGGNLFKZNRY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 receptor expressed in 132N1 cells assessed as inhibition of glutamate-induced calcium flux by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.77, ALogP 2.93, HBA 6, HBD 0, PSA 65.6, QED 0.56
Compound (SMILES): Cc1nc2c(cnn2-c2cccnc2)c(=O)n1-c1ccc(Cl)cc1
InChIKey: OZNRPSUTFGVFHP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 receptor expressed in 132N1 cells assessed as inhibition of glutamate-induced calcium flux by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.77, ALogP 2.93, HBA 6, HBD 0, PSA 65.6, QED 0.56
Compound (SMILES): Cc1nc2c(cnn2-c2cncnc2)c(=O)n1-c1ccc(Cl)cc1
InChIKey: XSMBZTWKVDUZDI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 receptor expressed in 132N1 cells assessed as inhibition of glutamate-induced calcium flux by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.76, ALogP 2.32, HBA 7, HBD 0, PSA 78.49, QED 0.56
Compound (SMILES): Cc1nc2c(cnn2-c2cnccn2)c(=O)n1-c1cnccn1
InChIKey: KFMCQFQGOJPKHE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 receptor expressed in 132N1 cells assessed as inhibition of glutamate-induced calcium flux by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.29, ALogP 0.46, HBA 9, HBD 0, PSA 104.27, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2)NO
InChIKey: HQKPXSLXHXNAIC-VQHVLOKHSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 308.34, ALogP 2.36, HBA 3, HBD 2, PSA 69.64, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(CN2Cc3ccc(/C=C/C(=O)NO)cc3C2=O)cc1
InChIKey: FCBXDOAZFCPVJO-YRNVUSSQSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 364.45, ALogP 3.66, HBA 3, HBD 2, PSA 69.64, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)C(=O)N(Cc1ccc(-c3ccccc3)cc1)C2)NO
InChIKey: BVZHTKWRPZSTLC-UKTHLTGXSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 384.44, ALogP 4.03, HBA 3, HBD 2, PSA 69.64, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)C(=O)N(Cc1ccc(-c3cccnc3)cc1)C2)NO
InChIKey: IALIYKZOWZSJRW-UXBLZVDNSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 385.42, ALogP 3.42, HBA 4, HBD 2, PSA 82.53, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)C(=O)N(Cc1ccc(-c3ccncc3)cc1)C2)NO
InChIKey: IFRRSKDLVRTGSJ-XBXARRHUSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 385.42, ALogP 3.42, HBA 4, HBD 2, PSA 82.53, QED 0.4
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc2c(c1)CCC2CC(=O)O
InChIKey: LFIBJUGNWDZWLQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 377.44, ALogP 4.78, HBA 4, HBD 1, PSA 72.56, QED 0.64
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc2c(c1)CCC[C@H]2CC(=O)O
InChIKey: QCZLXHAHVYMZIL-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 391.47, ALogP 5.17, HBA 4, HBD 1, PSA 72.56, QED 0.6
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc2c(c1)OCC2CC(=O)O
InChIKey: LNIBCKWAMCKSNE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 379.41, ALogP 4.22, HBA 5, HBD 1, PSA 81.79, QED 0.66
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc2c(c1)CC(C)C2CC(=O)O
InChIKey: QHODFAFTGWYPJJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 7470 nM (pChEMBL 5.130000114440918)
Descriptors: MW 391.47, ALogP 5.02, HBA 4, HBD 1, PSA 72.56, QED 0.61
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc2c(c1)C(C)(C)CC2CC(=O)O
InChIKey: FFXCXZVCRKXCQS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GST-tagged human PPARdelta by FRET assay
Measurement: EC50 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 405.49, ALogP 5.51, HBA 4, HBD 1, PSA 72.56, QED 0.56
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: LFIBJUGNWDZWLQ-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 2464 nM (pChEMBL 5.610000133514404)
Descriptors: MW 377.44, ALogP 4.78, HBA 4, HBD 1, PSA 72.56, QED 0.64
Compound (SMILES): COc1ccc(-c2nc(CCOc3ccc4c(c3)CC[C@H]4CC(=O)O)c(C)o2)cc1
InChIKey: BMSYSQKSHABHAP-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 798 nM (pChEMBL 6.099999904632568)
Descriptors: MW 407.47, ALogP 4.78, HBA 5, HBD 1, PSA 81.79, QED 0.58
Compound (SMILES): COc1cccc(-c2nc(CCOc3ccc4c(c3)CC[C@H]4CC(=O)O)c(C)o2)c1
InChIKey: ZILKMPWHSFISEK-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 407.47, ALogP 4.78, HBA 5, HBD 1, PSA 81.79, QED 0.58
Compound (SMILES): CCc1ccc(-c2nc(CCOc3ccc4c(c3)CC[C@H]4CC(=O)O)c(C)o2)cc1
InChIKey: RVMKQEIRIYDTHS-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 405.49, ALogP 5.34, HBA 4, HBD 1, PSA 72.56, QED 0.55
Compound (SMILES): Cc1oc(-c2ccc(C(C)(C)C)cc2)nc1CCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: AJDIYNONBYMZIF-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 433.55, ALogP 6.07, HBA 4, HBD 1, PSA 72.56, QED 0.49