lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CCCC(c2ccccc2)=C1C(C)C
InChIKey: OGPCAFPMTHWNOM-NUXCVKLASA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha LBD expressed in HEK293 cells transfected with Gal4 reporter assessed as increase of transcription by dual luciferase reporter assay
Measurement: EC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 362.51, ALogP 6.74, HBA 1, HBD 1, PSA 37.3, QED 0.45
Compound (SMILES): CCC1=C(CCC(C)C)/C(=C/C(C)=C\C=C\C(C)=C\C(=O)O)CCC1
InChIKey: RKHCRJYMCBKZCB-JYIUJBHISA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha LBD expressed in HEK293 cells transfected with Gal4 reporter assessed as increase of transcription by dual luciferase reporter assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 342.52, ALogP 6.77, HBA 1, HBD 1, PSA 37.3, QED 0.39
Compound (SMILES): CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CCCC(C2CC2)=C1CCC(C)C
InChIKey: SCCVQQDOUFNKGM-RBEOCVBDSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha LBD expressed in HEK293 cells transfected with Gal4 reporter assessed as increase of transcription by dual luciferase reporter assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 354.53, ALogP 6.77, HBA 1, HBD 1, PSA 37.3, QED 0.39
Compound (SMILES): CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CCCC(C(C)C)=C1CCC(C)C
InChIKey: FMJPOOLCNCUSEB-QBSSGBIUSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to human RXRalpha LBD after 15 mins by isothermal titration calorimetry assay
Measurement: Kd = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 356.55, ALogP 7.02, HBA 1, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CCCC(c2ccccc2)=C1CCC(C)C
InChIKey: VJBLGOPDTIBPFN-JNRBUOIVSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to human RXRalpha LBD after 15 mins by isothermal titration calorimetry assay
Measurement: Kd = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 390.57, ALogP 7.52, HBA 1, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: IRBKIKHESMDKHL-HGLBEQJOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 after 60 mins by fluorescence assay
Measurement: IC50 = 2.18 nM (pChEMBL 8.65999984741211)
Descriptors: MW 522.69, ALogP 2.92, HBA 8, HBD 4, PSA 126.49, QED 0.2
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCCC)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: QNCUBQATMINDNK-GOBIJVEYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 after 60 mins by fluorescence assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 648.89, ALogP 5.61, HBA 9, HBD 3, PSA 143.56, QED 0.11
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: PWOYGNLEMBIIES-LCHKFDHZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 after 60 mins by fluorescence assay
Measurement: IC50 = 7.67 nM (pChEMBL 8.119999885559082)
Descriptors: MW 480.61, ALogP 1.73, HBA 8, HBD 4, PSA 126.49, QED 0.23
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCCC)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: WCZYLKXWWUKEBA-QUDUTUPQSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 after 60 mins by fluorescence assay
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 606.81, ALogP 4.42, HBA 9, HBD 3, PSA 143.56, QED 0.15
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: AJEJWONOGKARDP-HQRKCSHCSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 after 60 mins by fluorescence assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 522.65, ALogP 2.08, HBA 9, HBD 3, PSA 143.56, QED 0.23
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C)=O
InChIKey: UGBCZZNACLWSLR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX1 assessed as conversion of linoleic acid to 13(S)-HpODE after 10 mins by UV analysis
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 265.7, ALogP 3.2, HBA 3, HBD 1, PSA 59.16, QED 0.68
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(=O)CC
InChIKey: GSNZUNBRNPCWHS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX1 assessed as conversion of linoleic acid to 13(S)-HpODE after 10 mins by UV analysis
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 279.72, ALogP 3.59, HBA 3, HBD 1, PSA 59.16, QED 0.69
Compound (SMILES): CCCC(=O)c1c(C(=O)OCC)[nH]c2cc(Cl)ccc12
InChIKey: FFIVDIXESPKPHB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX1 assessed as conversion of linoleic acid to 13(S)-HpODE after 10 mins by UV analysis
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 293.75, ALogP 3.98, HBA 3, HBD 1, PSA 59.16, QED 0.67
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(=O)C[C@@H](C)CCCC(C)C
InChIKey: UMWSDKOJAYNGGO-AWEZNQCLSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX1 assessed as conversion of linoleic acid to 13(S)-HpODE after 10 mins by UV analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 377.91, ALogP 6.03, HBA 3, HBD 1, PSA 59.16, QED 0.43
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(=O)C[C@H](C)CCCC(C)C
InChIKey: UMWSDKOJAYNGGO-CQSZACIVSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX1 assessed as conversion of linoleic acid to 13(S)-HpODE after 10 mins by UV analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 377.91, ALogP 6.03, HBA 3, HBD 1, PSA 59.16, QED 0.43
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C(=O)OCC)[nH]c2cc(Cl)ccc12
InChIKey: PSKMOOKNGJDWOM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX1 assessed as conversion of linoleic acid to 13(S)-HpODE after 10 mins by UV analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 405.97, ALogP 7.1, HBA 3, HBD 1, PSA 59.16, QED 0.22
Compound (SMILES): CCCCCCCCCC(=O)c1c(C(=O)OCC)[nH]c2cc(Cl)ccc12
InChIKey: YOLMHIKDOYMMON-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX1 assessed as conversion of linoleic acid to 13(S)-HpODE after 10 mins by UV analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 377.91, ALogP 6.32, HBA 3, HBD 1, PSA 59.16, QED 0.28
Compound (SMILES): CCCCCCCC(=O)c1c(C(=O)OCC)[nH]c2cc(Cl)ccc12
InChIKey: YGSYMWIQNZAMGW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX1 assessed as conversion of linoleic acid to 13(S)-HpODE after 10 mins by UV analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 349.86, ALogP 5.54, HBA 3, HBD 1, PSA 59.16, QED 0.37
Compound (SMILES): CCCCCC(=O)c1c(C(=O)OCC)[nH]c2cc(Cl)ccc12
InChIKey: URYYYAISYDBUJX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX1 assessed as conversion of linoleic acid to 13(S)-HpODE after 10 mins by UV analysis
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 321.8, ALogP 4.76, HBA 3, HBD 1, PSA 59.16, QED 0.45
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(=O)Cc1ccccc1
InChIKey: ZQNBHYDBPAABPJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX1 assessed as conversion of linoleic acid to 13(S)-HpODE after 10 mins by UV analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 341.79, ALogP 4.42, HBA 3, HBD 1, PSA 59.16, QED 0.55
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(=O)Cc1ccc(C)cc1
InChIKey: SYNYWWQQBCCCKA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX1 assessed as conversion of linoleic acid to 13(S)-HpODE after 10 mins by UV analysis
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 355.82, ALogP 4.73, HBA 3, HBD 1, PSA 59.16, QED 0.53
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(=O)Cc1ccc(Cl)cc1
InChIKey: KOIGYDIVHPNTRE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX1 assessed as conversion of linoleic acid to 13(S)-HpODE after 10 mins by UV analysis
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 376.24, ALogP 5.08, HBA 3, HBD 1, PSA 59.16, QED 0.5
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(=O)Cc1ccc(F)cc1
InChIKey: AXLXDMCCHNCTRW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX1 assessed as conversion of linoleic acid to 13(S)-HpODE after 10 mins by UV analysis
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 359.78, ALogP 4.56, HBA 3, HBD 1, PSA 59.16, QED 0.54
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(=O)CCc1ccccc1
InChIKey: XPWZVZRASOIWHR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX1 assessed as conversion of linoleic acid to 13(S)-HpODE after 10 mins by UV analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 355.82, ALogP 4.81, HBA 3, HBD 1, PSA 59.16, QED 0.51
Compound (SMILES): CCN([C@H]1CCN(C(C)c2ccc(F)cc2)C1)S(=O)(=O)NCCc1c(-c2cccs2)n[nH]c1-c1cnccn1
InChIKey: XDQSDBOCBATCPK-BPARTEKVSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Competitive inhibition of human 15-LOX1 using linoleic acid as substrate after 10 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 569.73, ALogP 4.27, HBA 7, HBD 2, PSA 107.11, QED 0.28
Compound (SMILES): c1ccn2cccc2c1
InChIKey: HOBCFUWDNJPFHB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX1 (unknown origin)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 117.15, ALogP 1.94, HBA 1, HBD 0, PSA 4.41, QED 0.5
Compound (SMILES): CCOC(=O)c1cc2ccc(Cl)cc2[nH]1
InChIKey: FSMZLIBWSAMADK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human recombinant N-terminal His6-tagged 15-LOX1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 10 mins followed by substrate addition by UV absorption analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 223.66, ALogP 3, HBA 2, HBD 1, PSA 42.09, QED 0.8
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C=O
InChIKey: LNYTWZZBBGPYKG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX1 assessed as conversion of linoleic acid to 13(S)-HpODE after 10 mins by UV analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 251.67, ALogP 2.81, HBA 3, HBD 1, PSA 59.16, QED 0.67
Compound (SMILES): COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3cccc4ccccc34)C2)cc1
InChIKey: DLFXYHXMQWTTSB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 457.56, ALogP 4.85, HBA 5, HBD 1, PSA 84.99, QED 0.46
Compound (SMILES): CCOc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3cccc4ccccc34)C2)cc1
InChIKey: UQLGCIRFNNFGKZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 471.58, ALogP 5.24, HBA 5, HBD 1, PSA 84.99, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccc(Cl)cc3)CC2c2cccc3ccccc23)cc1
InChIKey: HSEFAXKXEWSOGH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 461.97, ALogP 5.5, HBA 4, HBD 1, PSA 75.76, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)CC2c2ccc3ccccc3c2)cc1
InChIKey: WHZFAJYEXJWWSI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 12630 nM (pChEMBL 4.900000095367432)
Descriptors: MW 427.53, ALogP 4.84, HBA 4, HBD 1, PSA 75.76, QED 0.51
Compound (SMILES): Cc1ccccc1C1=NN(c2ccc(S(N)(=O)=O)cc2)C(c2ccc3ccccc3c2)C1
InChIKey: DTOSICPIIPECKT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 11440 nM (pChEMBL 4.940000057220459)
Descriptors: MW 441.56, ALogP 5.15, HBA 4, HBD 1, PSA 75.76, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccccc3Cl)CC2c2ccc3ccccc3c2)cc1
InChIKey: BIAVIKBVTJZJOG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 14830 nM (pChEMBL 4.829999923706055)
Descriptors: MW 461.97, ALogP 5.5, HBA 4, HBD 1, PSA 75.76, QED 0.44
Compound (SMILES): Cc1cccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc4ccccc4c3)C2)c1
InChIKey: XMVTYJNGLRSMOT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 441.56, ALogP 5.15, HBA 4, HBD 1, PSA 75.76, QED 0.48
Compound (SMILES): COc1cccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc4ccccc4c3)C2)c1
InChIKey: QBDCDXFJSXBXGX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 457.56, ALogP 4.85, HBA 5, HBD 1, PSA 84.99, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3cccc(F)c3)CC2c2ccc3ccccc3c2)cc1
InChIKey: GXTKOOYKFOIAAT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 23820 nM (pChEMBL 4.619999885559082)
Descriptors: MW 445.52, ALogP 4.98, HBA 4, HBD 1, PSA 75.76, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3cccc(Br)c3)CC2c2ccc3ccccc3c2)cc1
InChIKey: CYWCRGAEIMKYTA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 17820 nM (pChEMBL 4.75)
Descriptors: MW 506.43, ALogP 5.61, HBA 4, HBD 1, PSA 75.76, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3cccc(I)c3)CC2c2ccc3ccccc3c2)cc1
InChIKey: RLILVSDCEHRYOZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 15670 nM (pChEMBL 4.800000190734863)
Descriptors: MW 553.43, ALogP 5.45, HBA 4, HBD 1, PSA 75.76, QED 0.34
Compound (SMILES): Cc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc4ccccc4c3)C2)cc1
InChIKey: XJWLMPXBCDULME-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 441.56, ALogP 5.15, HBA 4, HBD 1, PSA 75.76, QED 0.48
Compound (SMILES): COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc4ccccc4c3)C2)cc1
InChIKey: SOQUQUULZBJGPR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 457.56, ALogP 4.85, HBA 5, HBD 1, PSA 84.99, QED 0.46
Compound (SMILES): CCOc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc4ccccc4c3)C2)cc1
InChIKey: WEUFMBNLGSJUJM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 14940 nM (pChEMBL 4.829999923706055)
Descriptors: MW 471.58, ALogP 5.24, HBA 5, HBD 1, PSA 84.99, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccc(F)cc3)CC2c2ccc3ccccc3c2)cc1
InChIKey: QUGGOMITCPEQQZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 16840 nM (pChEMBL 4.769999980926514)
Descriptors: MW 445.52, ALogP 4.98, HBA 4, HBD 1, PSA 75.76, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccc(Cl)cc3)CC2c2ccc3ccccc3c2)cc1
InChIKey: BDBAYMZOFMAWRY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 461.97, ALogP 5.5, HBA 4, HBD 1, PSA 75.76, QED 0.44
Compound (SMILES): C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21
InChIKey: SRPCXEFYFVDUFQ-KBKZQPOHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 401.37, ALogP 0.25, HBA 8, HBD 6, PSA 178.38, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C[Si](C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)O
InChIKey: SXNKGENAHNQHOV-JNRWAQIZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]-Tyr3-NT from human NTS1 receptor expressed in CHOK1 cell membranes incubated for 30 mins by gamma-counting based competitive radioligand binding assay
Measurement: IC50 = 93.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 791.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C[Si](C)(C)C)C(=O)O
InChIKey: HMLFJQHLNZZDCB-VDXNIVNJSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]-Tyr3-NT from human NTS1 receptor expressed in CHOK1 cell membranes incubated for 30 mins by gamma-counting based competitive radioligand binding assay
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 791.08
Compound (SMILES): C[Si](C)(C)C[C@H](NC(=O)[C@H](C[Si](C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)O
InChIKey: GHSASOSXURNENS-JNRWAQIZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]-Tyr3-NT from human NTS1 receptor expressed in CHOK1 cell membranes incubated for 30 mins by gamma-counting based competitive radioligand binding assay
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 821.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C[Si](C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1C[Si](C)(C)CN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCCN)C(=O)O
InChIKey: JKNYDBWUVJUVPS-CVUOCSEZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]-Tyr3-NT from human NTS1 receptor expressed in CHOK1 cell membranes incubated for 30 mins by gamma-counting based competitive radioligand binding assay
Measurement: IC50 = 968 nM (pChEMBL 6.010000228881836)
Descriptors: MW 849.24
Compound (SMILES): CN[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: JXXKKBSAIYYKNT-JNRWAQIZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]-Tyr3-NT from human NTS1 receptor expressed in CHOK1 cell membranes incubated for 30 mins by gamma-counting based competitive radioligand binding assay
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 833.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1C[Si](C)(C)CN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: KCJQSOXJEGOSQZ-GCNYMACQSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]-Tyr3-NT from human NTS1 receptor expressed in CHOK1 cell membranes incubated for 30 mins by gamma-counting based competitive radioligand binding assay
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 805.11
Compound (SMILES): N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1
InChIKey: KTBSXLIQKWEBRB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 553.52, ALogP 3.6, HBA 8, HBD 1, PSA 119.62, QED 0.38
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIKey: WYQFJHHDOKWSHR-MNOVXSKESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) by cell-based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 380.37, ALogP 2.91, HBA 4, HBD 2, PSA 78.32, QED 0.73
Compound (SMILES): NCCCn1c(CCN)nc2cc(C(N)=O)ccc21
InChIKey: DUMWKJNRWPLXHR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using 87 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 261.33, ALogP -0.01, HBA 5, HBD 3, PSA 112.95, QED 0.68
Compound (SMILES): NCCCn1c(-c2ccccc2)nc2cc(C(N)=O)ccc21
InChIKey: BFYCMYOVFCLUBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using 87 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 294.36, ALogP 2.15, HBA 4, HBD 2, PSA 86.93, QED 0.76
Compound (SMILES): NCCc1nc2cc(C(N)=O)ccc2n1CCN
InChIKey: ZIUDYZQXWLZHAI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using 87 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 247.3, ALogP -0.4, HBA 5, HBD 3, PSA 112.95, QED 0.67
Compound (SMILES): NCCCc1nc2cc(C(N)=O)ccc2n1CCN
InChIKey: MOKCYTZJKSPXTD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using 87 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 261.33, ALogP -0.01, HBA 5, HBD 3, PSA 112.95, QED 0.68
Compound (SMILES): NCCn1c(C2CCNCC2)nc2cc(C(N)=O)ccc21
InChIKey: XMMZUEFCWDQOPI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using 87 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 287.37, ALogP 0.56, HBA 5, HBD 3, PSA 98.96, QED 0.76
Compound (SMILES): NCCn1c(C2CCCCC2)nc2cc(C(N)=O)ccc21
InChIKey: PTYYLKYBWXHUAG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using 87 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 286.38, ALogP 2.14, HBA 4, HBD 2, PSA 86.93, QED 0.9
Compound (SMILES): NCCn1c(-c2ccccc2)nc2cc(C(N)=O)ccc21
InChIKey: GRPCMXXIMAUHGC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using 87 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 280.33, ALogP 1.76, HBA 4, HBD 2, PSA 86.93, QED 0.76
Compound (SMILES): NCCn1c(Cc2ccccc2)nc2cc(C(N)=O)ccc21
InChIKey: CDNDTAMGJSUNJL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using 87 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 294.36, ALogP 1.68, HBA 4, HBD 2, PSA 86.93, QED 0.75
Compound (SMILES): N#Cc1ccc(-c2nc3cc(C(N)=O)ccc3n2CCN)cc1
InChIKey: FTNJYSPZRLVCRR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using 87 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 305.34, ALogP 1.63, HBA 5, HBD 2, PSA 110.72, QED 0.76
Compound (SMILES): Cc1ccc(-c2nc3cc(C(N)=O)ccc3n2CCN)cc1
InChIKey: WNDFGHNETHKRJK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using 87 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 294.36, ALogP 2.07, HBA 4, HBD 2, PSA 86.93, QED 0.77
Compound (SMILES): CC(C)c1ccc(-c2nc3cc(C(N)=O)ccc3n2CCN)cc1
InChIKey: MHPLRNLCNXCONX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using 87 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 322.41, ALogP 2.88, HBA 4, HBD 2, PSA 86.93, QED 0.76
Compound (SMILES): NCCn1c(-c2ccc(C(F)(F)F)cc2)nc2cc(C(N)=O)ccc21
InChIKey: YFTYZXGAHZHPCZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using 87 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 348.33, ALogP 2.78, HBA 4, HBD 2, PSA 86.93, QED 0.76
Compound (SMILES): NCCn1c(-c2ccc(O)cc2)nc2cc(C(N)=O)ccc21
InChIKey: KWEZKHGEBPQUGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using 87 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 296.33, ALogP 1.47, HBA 5, HBD 3, PSA 107.16, QED 0.68
Compound (SMILES): NCCn1c(-c2ccc(O)cc2O)nc2cc(C(N)=O)ccc21
InChIKey: OLSYOMSQELHWKS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using 87 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 312.33, ALogP 1.17, HBA 6, HBD 4, PSA 127.39, QED 0.57
Compound (SMILES): NCCn1c(-c2ccncc2)nc2cc(C(N)=O)ccc21
InChIKey: ZFIVJYBMTDFXSH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using 87 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 281.32, ALogP 1.16, HBA 5, HBD 2, PSA 99.82, QED 0.75
Compound (SMILES): NCCn1c(-c2cccnc2N)nc2cc(C(N)=O)ccc21
InChIKey: YJRFYYFWALBQNL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using 87 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 296.33, ALogP 0.74, HBA 6, HBD 3, PSA 125.84, QED 0.65
Compound (SMILES): NCCn1c(-c2cncnc2)nc2cc(C(N)=O)ccc21
InChIKey: DSLQBZVDQBCYLQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using 87 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 282.31, ALogP 0.55, HBA 6, HBD 2, PSA 112.71, QED 0.73
Compound (SMILES): CCCCCc1c(N)nc2ccccc2c1Cc1cccc(CN)c1.Cl
InChIKey: PEYHZHLTTTWPLM-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 transfected in HEK293 cells assessed as activation of NF-kB by reporter gene assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 333.48, ALogP 4.6, HBA 3, HBD 2, PSA 64.93, QED 0.62
Compound (SMILES): CCCCCc1c(N)nc2ccccc2c1Cc1ccc(CN)cc1.Cl
InChIKey: LWRYTTHDSMYFRZ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 transfected in HEK293 cells assessed as activation of NF-kB by reporter gene assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 333.48, ALogP 4.6, HBA 3, HBD 2, PSA 64.93, QED 0.62
Compound (SMILES): CCCCCc1c(N)nc2ccccc2c1CCCCN.Cl
InChIKey: DMFZJHVNDICXKE-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 transfected in HEK293 cells assessed as activation of NF-kB by reporter gene assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 285.43, ALogP 3.83, HBA 3, HBD 2, PSA 64.93, QED 0.72
Compound (SMILES): CCCCCc1c(N)nc2ccccc2c1CCCCCN.Cl
InChIKey: ILIWBJGYTYNJTO-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 transfected in HEK293 cells assessed as activation of NF-kB by reporter gene assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 299.46, ALogP 4.22, HBA 3, HBD 2, PSA 64.93, QED 0.68
Compound (SMILES): CCCCCc1cc2c(Cc3cccc(CN)c3)cccc2nc1N
InChIKey: MJTYFAQITQYOAV-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 transfected in HEK293 cells assessed as activation of NF-kB by reporter gene assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 333.48, ALogP 4.6, HBA 3, HBD 2, PSA 64.93, QED 0.62
Compound (SMILES): CCCCCc1cc2c(Cc3ccc(CN)cc3)cccc2nc1N
InChIKey: SHIHKGXLLWSXOB-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 transfected in HEK293 cells assessed as activation of NF-kB by reporter gene assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 333.48, ALogP 4.6, HBA 3, HBD 2, PSA 64.93, QED 0.62
Compound (SMILES): CCCCCc1cc2c(Cc3ccccc3CN)cccc2nc1N
InChIKey: ZYDPWYSKPJPMGZ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 transfected in HEK293 cells assessed as activation of NF-kB by reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 333.48, ALogP 4.6, HBA 3, HBD 2, PSA 64.93, QED 0.62
Compound (SMILES): CCCCCc1cc2c(-c3ccc(CN)cc3)cccc2nc1N
InChIKey: BYWLAMZEIJIRFU-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 transfected in HEK293 cells assessed as activation of NF-kB by reporter gene assay
Measurement: EC50 = 699 nM (pChEMBL 6.159999847412109)
Descriptors: MW 319.45, ALogP 4.68, HBA 3, HBD 2, PSA 64.93, QED 0.65
Compound (SMILES): CCCCCc1cc2c(CCCN)cccc2nc1N
InChIKey: KWXKDWNXFVZPOZ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 transfected in HEK293 cells assessed as activation of NF-kB by reporter gene assay
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 271.41, ALogP 3.44, HBA 3, HBD 2, PSA 64.93, QED 0.76
Compound (SMILES): CCCCCc1cc2c(CCCCN)cccc2nc1N
InChIKey: GHXJTPWIBLPAON-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 transfected in HEK293 cells assessed as activation of NF-kB by reporter gene assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 285.43, ALogP 3.83, HBA 3, HBD 2, PSA 64.93, QED 0.72
Compound (SMILES): CCCCCc1cc2c(CCCCCN)cccc2nc1N
InChIKey: KXRSZOZNBMLFPT-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 transfected in HEK293 cells assessed as activation of NF-kB by reporter gene assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 299.46, ALogP 4.22, HBA 3, HBD 2, PSA 64.93, QED 0.68
Compound (SMILES): CCCCCc1cc2c(CCCCCCN)cccc2nc1N
InChIKey: RBCPLDHHPGHNGR-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 transfected in HEK293 cells assessed as activation of NF-kB by reporter gene assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 313.49, ALogP 4.61, HBA 3, HBD 2, PSA 64.93, QED 0.63
Compound (SMILES): CCCCCc1cc2c(CCCC(N)=O)cccc2nc1N
InChIKey: UDJAKQKUWHHMEN-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 transfected in HEK293 cells assessed as activation of NF-kB by reporter gene assay
Measurement: EC50 = 2181 nM (pChEMBL 5.659999847412109)
Descriptors: MW 299.42, ALogP 3.36, HBA 3, HBD 2, PSA 82, QED 0.73
Compound (SMILES): CCCCCc1cc2c(CCCCNC(=N)N)cccc2nc1N
InChIKey: LCEGAWBZUZNZLV-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 transfected in HEK293 cells assessed as activation of NF-kB by reporter gene assay
Measurement: EC50 = 2862 nM (pChEMBL 5.539999961853027)
Descriptors: MW 327.48, ALogP 3.36, HBA 3, HBD 4, PSA 100.81, QED 0.32
Compound (SMILES): CCCCCc1cc2cc(CCCCN)ccc2nc1N
InChIKey: HJVZTMWFUMAPGZ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 transfected in HEK293 cells assessed as activation of NF-kB by reporter gene assay
Measurement: EC50 = 727 nM (pChEMBL 6.139999866485596)
Descriptors: MW 285.43, ALogP 3.83, HBA 3, HBD 2, PSA 64.93, QED 0.72
Compound (SMILES): CCCCCc1cc2cc(CCCCCN)ccc2nc1N
InChIKey: QXLCSSGVQHFZIT-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 transfected in HEK293 cells assessed as activation of NF-kB by reporter gene assay
Measurement: EC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 299.46, ALogP 4.22, HBA 3, HBD 2, PSA 64.93, QED 0.68
Compound (SMILES): CCCCCc1cc2cc(CCCCCCN)ccc2nc1N
InChIKey: VCZZJMKWDWWWHN-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 transfected in HEK293 cells assessed as activation of NF-kB by reporter gene assay
Measurement: EC50 = 1016 nM (pChEMBL 5.989999771118164)
Descriptors: MW 313.49, ALogP 4.61, HBA 3, HBD 2, PSA 64.93, QED 0.63
Compound (SMILES): CCCCCc1cc2ccc(CCCCN)cc2nc1N
InChIKey: KOZYLHYTRHDMPF-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 transfected in HEK293 cells assessed as activation of NF-kB by reporter gene assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 285.43, ALogP 3.83, HBA 3, HBD 2, PSA 64.93, QED 0.72
Compound (SMILES): CCCCCc1cc2ccc(CCCCCN)cc2nc1N
InChIKey: CRQONYIBWLLTPH-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 transfected in HEK293 cells assessed as activation of NF-kB by reporter gene assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 299.46, ALogP 4.22, HBA 3, HBD 2, PSA 64.93, QED 0.68
Compound (SMILES): CCCCCc1cc2ccc(CCCCCCN)cc2nc1N
InChIKey: DDSCANXELLUASR-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 transfected in HEK293 cells assessed as activation of NF-kB by reporter gene assay
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 313.49, ALogP 4.61, HBA 3, HBD 2, PSA 64.93, QED 0.63
Compound (SMILES): CCCCCc1cc2c(CCCCCN)cc(CCCCCN)cc2nc1N
InChIKey: NMUGBRWGMKRYFF-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 transfected in HEK293 cells assessed as activation of NF-kB by reporter gene assay
Measurement: EC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 384.61, ALogP 4.89, HBA 4, HBD 3, PSA 90.95, QED 0.4
Compound (SMILES): CCCCCc1cc2ccccc2nc1N
InChIKey: SUVCNWHGWYIZJO-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 transfected in HEK293 cells assessed as activation of NF-kB by reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 214.31, ALogP 3.55, HBA 2, HBD 1, PSA 38.91, QED 0.79
Compound (SMILES): CCCNc1ncc(-c2ccncc2-c2ccccc2Cl)s1
InChIKey: MQTJEEKHACVRND-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 329.86, ALogP 5.35, HBA 4, HBD 1, PSA 37.81, QED 0.69
Compound (SMILES): CCCNc1ncc(-c2ccncc2-c2cccc(Cl)c2)s1
InChIKey: KUIFETZTZLMNBF-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 329.86, ALogP 5.35, HBA 4, HBD 1, PSA 37.81, QED 0.69
Compound (SMILES): CCCNc1ncc(-c2ccncc2-c2ccc(Cl)cc2)s1
InChIKey: WTINJOMVBPIJBP-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 329.86, ALogP 5.35, HBA 4, HBD 1, PSA 37.81, QED 0.69
Compound (SMILES): CCCNc1ncc(-c2ccncc2-c2ccccc2)s1
InChIKey: WXOTWVYCTOWOFC-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 295.41, ALogP 4.69, HBA 4, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): CCCNc1ncc(-c2ccncc2-c2ccccc2C)s1
InChIKey: CBENURGLPWKCQB-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 309.44, ALogP 5, HBA 4, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): CCCNc1ncc(-c2ccncc2-c2ccccc2C(C)C)s1
InChIKey: ILRKBLQVNQUEQM-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 337.49, ALogP 5.82, HBA 4, HBD 1, PSA 37.81, QED 0.62
Compound (SMILES): CCCNc1ncc(-c2ccncc2-c2ccccc2C(F)(F)F)s1
InChIKey: BMJLHJQTBQSODA-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 363.41, ALogP 5.71, HBA 4, HBD 1, PSA 37.81, QED 0.63
Compound (SMILES): CCCNc1ncc(-c2ccncc2-c2ccc(OC)cc2C(F)(F)F)s1
InChIKey: FRMJTYJTRIGVMG-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 393.43, ALogP 5.72, HBA 5, HBD 1, PSA 47.04, QED 0.58
Compound (SMILES): Nc1ncc(-c2ccncc2-c2ccccc2Cl)s1
InChIKey: DBAQXRPFHQUQMA-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 287.77, ALogP 4.11, HBA 4, HBD 1, PSA 51.8, QED 0.77
Compound (SMILES): Cc1c(Cl)nc(C2CC2)nc1N(C)Cc1cnn(C)c1
InChIKey: VSMKFQRMAZORED-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 291.79, ALogP 2.69, HBA 5, HBD 0, PSA 46.84, QED 0.81
Compound (SMILES): Cc1cc(CNc2nc(C3CC3)nc(Cl)c2C)on1
InChIKey: XHTFFNWSRSYHFE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 278.74, ALogP 3.22, HBA 5, HBD 1, PSA 63.84, QED 0.87
Compound (SMILES): Cc1cc(CN(C)c2nc(C3CC3)nc(Cl)c2C)on1
InChIKey: LEGVBLYCCGMURR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 292.77, ALogP 3.25, HBA 5, HBD 0, PSA 55.05, QED 0.81
Compound (SMILES): Cc1nc(C)c(CNc2nc(C3CC3)nc(Cl)c2C)s1
InChIKey: BKAQDKUFAULKQY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 308.84, ALogP 4, HBA 5, HBD 1, PSA 50.7, QED 0.87
Compound (SMILES): Cc1nc2c(s1)CN(c1nc(C3CC3)nc(Cl)c1C)CC2
InChIKey: DOQJCRPOHJESFY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 320.85, ALogP 3.64, HBA 5, HBD 0, PSA 41.91, QED 0.79
Compound (SMILES): Cc1cc(CNc2nc(C3CC3)nc(Cl)c2C)no1
InChIKey: CWVORQLSVYTWDH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 278.74, ALogP 3.22, HBA 5, HBD 1, PSA 63.84, QED 0.87
Compound (SMILES): Cc1c(Cl)nc(C2CC2)nc1NCc1ccon1
InChIKey: UIFFSZFOSHYWBP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 264.72, ALogP 2.92, HBA 5, HBD 1, PSA 63.84, QED 0.86
Compound (SMILES): Cc1ccc(CNc2nc(C3CC3)nc(Cl)c2C)cn1
InChIKey: SDWKCDLJLQTGJW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 288.78, ALogP 3.63, HBA 4, HBD 1, PSA 50.7, QED 0.87
Compound (SMILES): Cc1c(Cl)nc(C2CC2)nc1NCc1cccnc1
InChIKey: FHXLNUFOZXOVTF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 274.75, ALogP 3.32, HBA 4, HBD 1, PSA 50.7, QED 0.87
Compound (SMILES): Cc1ncc(CNc2nc(C3CC3)nc(Cl)c2C)s1
InChIKey: PTJWCECUGBETAA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 294.81, ALogP 3.69, HBA 5, HBD 1, PSA 50.7, QED 0.87
Compound (SMILES): Cc1ncsc1CNc1nc(C2CC2)nc(Cl)c1C
InChIKey: WKPDUKWJFHWLQD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 294.81, ALogP 3.69, HBA 5, HBD 1, PSA 50.7, QED 0.87
Compound (SMILES): Cc1c(Cl)nc(C2CC2)nc1NCc1cncs1
InChIKey: OZOOOAPCZQYMQQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 280.78, ALogP 3.38, HBA 5, HBD 1, PSA 50.7, QED 0.87