lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C=C/C(=O)NO)cc1
InChIKey: BQDLTSGIXOYYHY-QPJJXVBHSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Method of Inhibiting HDAC8: Further provided herein are methods of inhibiting HDAC8 mediated deacetylation of p53. In one aspect, the method includes contacting HDAC8 with a HDAC8 inhibitor as described herein, thereby inhibiting HDAC8 mediated deacetylation of p53. The inhibition of HDAC8 may allow for acetylation and activation of p53, thereby mediating cell apoptosis. The contacting may be performed in vitro or in vivo. The contacting may be performed in vitro. The contacting may be performed in vivo. The contacting may be performed in an organism. The inhibition of HDAC8 mediated deacetylation of p53 may be monitored by techniques known in the art, including for example, fluorescent and colorimetric assays.
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 193.2, ALogP 1.21, HBA 3, HBD 2, PSA 58.56, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)cc1)NO
InChIKey: ABKAFUZUCJSIKV-ZZXKWVIFSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of N-terminal GST-tagged human HDAC11 expressed in baculovirus expression system using (Arg-His-Lys-Lys(Ac)) as substrate by plate reader analysis
Measurement: IC50 = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 231.17, ALogP 2.22, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): N#Cc1ccnc(Nc2cc(C3CCN(C4COC4)CC3)cc(N3CCC(F)(F)C3)n2)c1
InChIKey: RHFIAUKMKYHHFA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O43283
Assay: Inhibition of LZK (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 440.5, ALogP 3.52, HBA 7, HBD 1, PSA 77.31, QED 0.76
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1
InChIKey: BHTWDJBVZQBRKP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Affinity On-target Cellular interaction: (NanoBRET assay (using HEK293T cells)) EUB0001619a STK3
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 305.34, ALogP 2.33, HBA 5, HBD 1, PSA 77.83, QED 0.79
Compound (SMILES): Clc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1
InChIKey: ONFLVQULIQDDSN-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Displacement of K5 tracer from full length C-terminal NanoLuc fused human LRRK2 expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 314.78, ALogP 3.11, HBA 4, HBD 1, PSA 54.04, QED 0.79
Compound (SMILES): Cc1nc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc2n1C(C)C
InChIKey: QYBGBLQCOOISAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 (826 to 1132 residues) expressed in baculovirus expression system using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 354.42, ALogP 1.59, HBA 9, HBD 1, PSA 107.87, QED 0.76
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4cccnc4)n3)cc2)c1
InChIKey: RADRIIWGHYFWPP-WEVVVXLNSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of wild-type human partial length JNK3 (V28 to Q422 residues) expressed in mammalian expression system by Kinomescan method
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 493.57, ALogP 4.59, HBA 7, HBD 3, PSA 112.14, QED 0.29
Compound (SMILES): COc1ccc(/C=C/C(=O)NO)cc1
InChIKey: BQDLTSGIXOYYHY-QPJJXVBHSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Method of Inhibiting HDAC8: Further provided herein are methods of inhibiting HDAC8 mediated deacetylation of p53. In one aspect, the method includes contacting HDAC8 with a HDAC8 inhibitor as described herein, thereby inhibiting HDAC8 mediated deacetylation of p53. The inhibition of HDAC8 may allow for acetylation and activation of p53, thereby mediating cell apoptosis. The contacting may be performed in vitro or in vivo. The contacting may be performed in vitro. The contacting may be performed in vivo. The contacting may be performed in an organism. The inhibition of HDAC8 mediated deacetylation of p53 may be monitored by techniques known in the art, including for example, fluorescent and colorimetric assays.
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 193.2, ALogP 1.21, HBA 3, HBD 2, PSA 58.56, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)cc1)NO
InChIKey: ABKAFUZUCJSIKV-ZZXKWVIFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 expressed in Escherichia coli using (5-FAM/QXLTM) FRET peptide as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.17, ALogP 2.22, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): N#Cc1ccnc(Nc2cc(C3CCN(C4COC4)CC3)cc(N3CCC(F)(F)C3)n2)c1
InChIKey: RHFIAUKMKYHHFA-UHFFFAOYSA-N
Target: Protein delta homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P80370
Assay: Binding affinity to DLK (unknown origin) assessed as inhibition constant
Measurement: Ki < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 440.5, ALogP 3.52, HBA 7, HBD 1, PSA 77.31, QED 0.76
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1
InChIKey: BHTWDJBVZQBRKP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Affinity On-target Cellular interaction: (NanoBRET assay (using HEK293T cells)) EUB0001619a LRRK2
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 305.34, ALogP 2.33, HBA 5, HBD 1, PSA 77.83, QED 0.79
Compound (SMILES): Cc1nc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc2n1C(C)C
InChIKey: QYBGBLQCOOISAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 (866 to 1154 residues) expressed in baculovirus expression system using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 354.42, ALogP 1.59, HBA 9, HBD 1, PSA 107.87, QED 0.76
Compound (SMILES): COc1ccc(/C=C/C(=O)NO)cc1
InChIKey: BQDLTSGIXOYYHY-QPJJXVBHSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Method of Inhibiting HDAC8: Further provided herein are methods of inhibiting HDAC8 mediated deacetylation of p53. In one aspect, the method includes contacting HDAC8 with a HDAC8 inhibitor as described herein, thereby inhibiting HDAC8 mediated deacetylation of p53. The inhibition of HDAC8 may allow for acetylation and activation of p53, thereby mediating cell apoptosis. The contacting may be performed in vitro or in vivo. The contacting may be performed in vitro. The contacting may be performed in vivo. The contacting may be performed in an organism. The inhibition of HDAC8 mediated deacetylation of p53 may be monitored by techniques known in the art, including for example, fluorescent and colorimetric assays.
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 193.2, ALogP 1.21, HBA 3, HBD 2, PSA 58.56, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)cc1)NO
InChIKey: ABKAFUZUCJSIKV-ZZXKWVIFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP1 expressed in yeast using (5-FAM/QXLTM) FRET peptide as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.17, ALogP 2.22, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1
InChIKey: BHTWDJBVZQBRKP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Affinity Biochemical interaction: (Z-Lyte assay assay (Invitrogen, using 7.75 uM ATP)) EUB0001619a STK3
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 305.34, ALogP 2.33, HBA 5, HBD 1, PSA 77.83, QED 0.79
Compound (SMILES): Cc1nc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc2n1C(C)C
InChIKey: QYBGBLQCOOISAR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 354.42, ALogP 1.59, HBA 9, HBD 1, PSA 107.87, QED 0.76
Compound (SMILES): COc1ccc(/C=C/C(=O)NO)cc1
InChIKey: BQDLTSGIXOYYHY-QPJJXVBHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Method of Inhibiting HDAC8: Further provided herein are methods of inhibiting HDAC8 mediated deacetylation of p53. In one aspect, the method includes contacting HDAC8 with a HDAC8 inhibitor as described herein, thereby inhibiting HDAC8 mediated deacetylation of p53. The inhibition of HDAC8 may allow for acetylation and activation of p53, thereby mediating cell apoptosis. The contacting may be performed in vitro or in vivo. The contacting may be performed in vitro. The contacting may be performed in vivo. The contacting may be performed in an organism. The inhibition of HDAC8 mediated deacetylation of p53 may be monitored by techniques known in the art, including for example, fluorescent and colorimetric assays.
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 193.2, ALogP 1.21, HBA 3, HBD 2, PSA 58.56, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)cc1)NO
InChIKey: ABKAFUZUCJSIKV-ZZXKWVIFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant MMP3 expressed in Escherichia coli using (5-FAM/QXLTM) FRET peptide as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.17, ALogP 2.22, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1
InChIKey: BHTWDJBVZQBRKP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Affinity Biochemical interaction: (Lanthascreen assay (Invitrogen, using 117 uM ATP)) EUB0001619a LRRK2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 305.34, ALogP 2.33, HBA 5, HBD 1, PSA 77.83, QED 0.79
Compound (SMILES): Cc1nc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc2n1C(C)C
InChIKey: QYBGBLQCOOISAR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 354.42, ALogP 1.59, HBA 9, HBD 1, PSA 107.87, QED 0.76
Compound (SMILES): COc1ccc(/C=C/C(=O)NO)cc1
InChIKey: BQDLTSGIXOYYHY-QPJJXVBHSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Method of Inhibiting HDAC8: Further provided herein are methods of inhibiting HDAC8 mediated deacetylation of p53. In one aspect, the method includes contacting HDAC8 with a HDAC8 inhibitor as described herein, thereby inhibiting HDAC8 mediated deacetylation of p53. The inhibition of HDAC8 may allow for acetylation and activation of p53, thereby mediating cell apoptosis. The contacting may be performed in vitro or in vivo. The contacting may be performed in vitro. The contacting may be performed in vivo. The contacting may be performed in an organism. The inhibition of HDAC8 mediated deacetylation of p53 may be monitored by techniques known in the art, including for example, fluorescent and colorimetric assays.
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 193.2, ALogP 1.21, HBA 3, HBD 2, PSA 58.56, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)cc1)NO
InChIKey: ABKAFUZUCJSIKV-ZZXKWVIFSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7 expressed in Escherichia coli using (5-FAM/QXLTM) FRET peptide as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.17, ALogP 2.22, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1
InChIKey: BHTWDJBVZQBRKP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Selectivity interaction (NanoBRET assay (using HEK293T cells)) EUB0001619a STK4
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 305.34, ALogP 2.33, HBA 5, HBD 1, PSA 77.83, QED 0.79
Compound (SMILES): Cc1nc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc2n1C(C)C
InChIKey: QYBGBLQCOOISAR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 354.42, ALogP 1.59, HBA 9, HBD 1, PSA 107.87, QED 0.76
Compound (SMILES): COc1ccc(/C=C/C(=O)NO)cc1
InChIKey: BQDLTSGIXOYYHY-QPJJXVBHSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Method of Inhibiting HDAC8: Further provided herein are methods of inhibiting HDAC8 mediated deacetylation of p53. In one aspect, the method includes contacting HDAC8 with a HDAC8 inhibitor as described herein, thereby inhibiting HDAC8 mediated deacetylation of p53. The inhibition of HDAC8 may allow for acetylation and activation of p53, thereby mediating cell apoptosis. The contacting may be performed in vitro or in vivo. The contacting may be performed in vitro. The contacting may be performed in vivo. The contacting may be performed in an organism. The inhibition of HDAC8 mediated deacetylation of p53 may be monitored by techniques known in the art, including for example, fluorescent and colorimetric assays.
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 193.2, ALogP 1.21, HBA 3, HBD 2, PSA 58.56, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)cc1)NO
InChIKey: ABKAFUZUCJSIKV-ZZXKWVIFSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human recombinant MMP8 expressed in Escherichia coli using (5-FAM/QXLTM) FRET peptide as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.17, ALogP 2.22, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1
InChIKey: BHTWDJBVZQBRKP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Selectivity interaction (ADP-Glo kinase assay) EUB0001619a STK4
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 305.34, ALogP 2.33, HBA 5, HBD 1, PSA 77.83, QED 0.79
Compound (SMILES): Cc1nc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc2n1C(C)C
InChIKey: QYBGBLQCOOISAR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 354.42, ALogP 1.59, HBA 9, HBD 1, PSA 107.87, QED 0.76
Compound (SMILES): COc1ccc(/C=C/C(=O)NO)cc1
InChIKey: BQDLTSGIXOYYHY-QPJJXVBHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Method of Inhibiting HDAC8: Further provided herein are methods of inhibiting HDAC8 mediated deacetylation of p53. In one aspect, the method includes contacting HDAC8 with a HDAC8 inhibitor as described herein, thereby inhibiting HDAC8 mediated deacetylation of p53. The inhibition of HDAC8 may allow for acetylation and activation of p53, thereby mediating cell apoptosis. The contacting may be performed in vitro or in vivo. The contacting may be performed in vitro. The contacting may be performed in vivo. The contacting may be performed in an organism. The inhibition of HDAC8 mediated deacetylation of p53 may be monitored by techniques known in the art, including for example, fluorescent and colorimetric assays.
Measurement: IC50 = 55.7 nM (pChEMBL 7.25)
Descriptors: MW 193.2, ALogP 1.21, HBA 3, HBD 2, PSA 58.56, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)cc1)NO
InChIKey: ABKAFUZUCJSIKV-ZZXKWVIFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 expressed in Escherichia coli using (5-FAM/QXLTM) FRET peptide as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.17, ALogP 2.22, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1
InChIKey: BHTWDJBVZQBRKP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Selectivity interaction (ADP-Glo kinase assay) EUB0001619a STK3
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 305.34, ALogP 2.33, HBA 5, HBD 1, PSA 77.83, QED 0.79
Compound (SMILES): Cc1nc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc2n1C(C)C
InChIKey: QYBGBLQCOOISAR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 354.42, ALogP 1.59, HBA 9, HBD 1, PSA 107.87, QED 0.76
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)cc1)NO
InChIKey: ABKAFUZUCJSIKV-ZZXKWVIFSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of human recombinant MMP10 expressed in Escherichia coli using (5-FAM/QXLTM) FRET peptide as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.17, ALogP 2.22, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1
InChIKey: BHTWDJBVZQBRKP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Selectivity interaction (Z-Lyte assay assay (Invitrogen)) EUB0001619a STK26
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 305.34, ALogP 2.33, HBA 5, HBD 1, PSA 77.83, QED 0.79
Compound (SMILES): Cc1nc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc2n1C(C)C
InChIKey: QYBGBLQCOOISAR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of P13Kdelta (unknown origin)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 354.42, ALogP 1.59, HBA 9, HBD 1, PSA 107.87, QED 0.76
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)cc1)NO
InChIKey: ABKAFUZUCJSIKV-ZZXKWVIFSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 expressed in Escherichia coli using (5-FAM/QXLTM) FRET peptide as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.17, ALogP 2.22, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1
InChIKey: BHTWDJBVZQBRKP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Selectivity interaction (Lanthascreen assay (Invitrogen)) EUB0001619a LRRK2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 305.34, ALogP 2.33, HBA 5, HBD 1, PSA 77.83, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)cc1)NO
InChIKey: ABKAFUZUCJSIKV-ZZXKWVIFSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 expressed in Escherichia coli using (5-FAM/QXLTM) FRET peptide as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.17, ALogP 2.22, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1
InChIKey: BHTWDJBVZQBRKP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Selectivity interaction (ActivX KiNativ assay (using PBMC lysates)) EUB0001619a LRRK2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 305.34, ALogP 2.33, HBA 5, HBD 1, PSA 77.83, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)cc1)NO
InChIKey: ABKAFUZUCJSIKV-ZZXKWVIFSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 expressed in Escherichia coli using (5-FAM/QXLTM) FRET peptide as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.17, ALogP 2.22, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1
InChIKey: BHTWDJBVZQBRKP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Selectivity interaction (ELISA (using HEK293 cells)) EUB0001619a LRRK2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 305.34, ALogP 2.33, HBA 5, HBD 1, PSA 77.83, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)cc1)NO
InChIKey: ABKAFUZUCJSIKV-ZZXKWVIFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE expressed in Sf21 cells using MCA-PLAQAV-Dpa-RSSSR-NH2 as substrate
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 231.17, ALogP 2.22, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1
InChIKey: BHTWDJBVZQBRKP-UHFFFAOYSA-N
Target: Hepatocyte growth factor-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: P26927
Assay: Inhibition of MST1 (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 305.34, ALogP 2.33, HBA 5, HBD 1, PSA 77.83, QED 0.79
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1
InChIKey: BHTWDJBVZQBRKP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of MST2 (unknown origin)
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 305.34, ALogP 2.33, HBA 5, HBD 1, PSA 77.83, QED 0.79
Compound (SMILES): COc1ccccc1/C=N/Nc1nc(C)cc(C)n1
InChIKey: GKDHRFWCXSIDAH-OQLLNIDSSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 8891.4 nM (pChEMBL 5.050000190734863)
Descriptors: MW 256.31, ALogP 2.55, HBA 5, HBD 1, PSA 59.4, QED 0.67
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1)Nc1ccccc1
InChIKey: ABYDHFCNXZFOEE-MHWRWJLKSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 273.72, ALogP 3.5, HBA 2, HBD 2, PSA 53.49, QED 0.65
Compound (SMILES): C/C(=N\NC(=O)c1c[nH]c2ccccc12)c1ccccn1
InChIKey: ANVFTVYZRBNRQR-YBFXNURJSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 278.32, ALogP 2.72, HBA 3, HBD 2, PSA 70.14, QED 0.57
Compound (SMILES): COCCC/N=C/c1c(-c2ccccc2)nn(-c2nc3ccccc3s2)c1O
InChIKey: HZLJRPFEIMDXKV-HYARGMPZSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 392.48, ALogP 4.31, HBA 7, HBD 1, PSA 72.53, QED 0.38
Compound (SMILES): CCOCCCn1/c(=N/C(=O)c2cccs2)c(C#N)cc2c(=O)n3ccccc3nc21
InChIKey: CNDMTAXTDFSRAZ-NCELDCMTSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 433.49, ALogP 2.75, HBA 8, HBD 0, PSA 101.75, QED 0.34
Compound (SMILES): Cc1ccc(/C=N/Nc2cccc3cccnc23)c(O)c1
InChIKey: ZBJPAPFVFRJLEQ-YBFXNURJSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 277.33, ALogP 3.69, HBA 4, HBD 2, PSA 57.51, QED 0.57
Compound (SMILES): Cc1cc(C)n(/N=C/c2cc(Cl)cc(Cl)c2O)c(=O)c1
InChIKey: WNOSYZDWVAPALN-REZTVBANSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 311.17, ALogP 3.36, HBA 4, HBD 1, PSA 54.59, QED 0.86
Compound (SMILES): COc1ccc(/N=C2\SC(C(=O)Nc3ccc(F)cc3)CC(=O)N2C)cc1
InChIKey: XTZWMAPAKWTAHT-QOCHGBHMSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 387.44, ALogP 3.42, HBA 5, HBD 1, PSA 71, QED 0.87
Compound (SMILES): N#C/C(=N\Nc1ccc(F)cc1)C(=O)C1CC1
InChIKey: QWTRTQFRLJWWRI-LFIBNONCSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 231.23, ALogP 2.1, HBA 4, HBD 1, PSA 65.25, QED 0.64
Compound (SMILES): CN(C)c1ccc(/C=N/N2C(=S)SC(C)(C)C2N(O)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: VKAJUOOPAOQEJT-LPYMAVHISA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 488.6, ALogP 4.36, HBA 8, HBD 2, PSA 114.55, QED 0.2
Compound (SMILES): Oc1c(/C=N/c2ccc(Cl)cn2)sc2ccccc12
InChIKey: FSNDWBCKMOTDBF-CAOOACKPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.76, ALogP 4.41, HBA 4, HBD 1, PSA 45.48, QED 0.71
Compound (SMILES): O=C(N/N=C/c1ccco1)c1cc(-c2cccs2)[nH]n1
InChIKey: LXZOVTIGWKXXDN-RIYZIHGNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 286.32, ALogP 2.5, HBA 5, HBD 2, PSA 83.28, QED 0.57
Compound (SMILES): O=C(CCC(=O)N/N=C/c1ccc(Br)o1)N/N=C/c1ccc(Br)o1
InChIKey: OYSHOPLFBTXVQY-ZEELXFFVSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 460.08, ALogP 2.78, HBA 6, HBD 2, PSA 109.2, QED 0.49
Compound (SMILES): NC(=O)c1cc2cc(Cl)ccc2o/c1=N/NC(=O)c1cccs1
InChIKey: VZBYVZRDNOORTM-XDJHFCHBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 347.78, ALogP 2.49, HBA 5, HBD 2, PSA 97.69, QED 0.71
Compound (SMILES): CCCOc1ccc(CCC(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1
InChIKey: FENGPQFBSMBXHE-LDADJPATSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.36, ALogP 3.06, HBA 6, HBD 1, PSA 106.97, QED 0.43
Compound (SMILES): COC(=O)c1c(C)[nH]c(O)c1/C=N/c1ccc(C#N)cc1
InChIKey: DZFGVEKLYZAKQH-CAOOACKPSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 283.29, ALogP 2.44, HBA 5, HBD 2, PSA 98.47, QED 0.67
Compound (SMILES): COc1ccc(/C=N/OCC(=O)Nc2nc3ccccc3s2)cc1OC
InChIKey: LJVKFLCDKFMANZ-VXLYETTFSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.42, ALogP 3.3, HBA 7, HBD 1, PSA 82.04, QED 0.51
Compound (SMILES): COc1ccc(/N=C2/SC(C(=O)N3CCN(c4ccccc4)CC3)CC(=O)N2C)cc1
InChIKey: MUHYZURFWFINJM-WCWDXBQESA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 26757 nM (pChEMBL 4.570000171661377)
Descriptors: MW 438.55, ALogP 3, HBA 6, HBD 0, PSA 65.45, QED 0.73
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccncc2)ccc1O.O
InChIKey: SFIRHJKRDXTVPG-QOVZSLTQSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  6800 nM (pChEMBL 5.166999816894531)
Descriptors: MW 271.28, ALogP 1.56, HBA 5, HBD 2, PSA 83.81, QED 0.65
Compound (SMILES): COc1ccccc1OCCOc1ccc(/C=N/n2cnnc2)cc1
InChIKey: MONXRFFFDOMAON-CIAFOILYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 338.37, ALogP 2.63, HBA 7, HBD 0, PSA 70.76, QED 0.47
Compound (SMILES): CCOC(=O)Cn1/c(=N/C(=O)CSC(C)=O)sc2cc(F)ccc21
InChIKey: NDKMUDTYOJSADG-ICFOKQHNSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.43, ALogP 2.11, HBA 7, HBD 0, PSA 77.73, QED 0.75
Compound (SMILES): C/C(CC(=O)Nc1cc(C)ccn1)=N\NC(=O)c1ccncc1
InChIKey: ANQZKLHPXNKIRX-UDWIEESQSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 311.35, ALogP 1.92, HBA 5, HBD 2, PSA 96.34, QED 0.65
Compound (SMILES): Sc1nnc(-c2cccs2)n1/N=C/c1c(Cl)cccc1Cl
InChIKey: GDCJVBSWVGVRKR-FRKPEAEDSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.28, ALogP 4.48, HBA 6, HBD 1, PSA 43.07, QED 0.56
Compound (SMILES): Sc1nnc(COc2ccccc2)n1/N=C/c1cccc(Br)c1
InChIKey: RRFUNCGJIIPMJC-VCHYOVAHSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 389.28, ALogP 3.79, HBA 6, HBD 1, PSA 52.3, QED 0.53
Compound (SMILES): Cc1sc(N/N=C/c2cccs2)nc1-c1ccccc1
InChIKey: AWDSAJYBMPMVJZ-MHWRWJLKSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 299.42, ALogP 4.63, HBA 5, HBD 1, PSA 37.28, QED 0.56
Compound (SMILES): O=C(O)COc1ccccc1/C=N/NC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12
InChIKey: LODXHOLUQRRBDX-MZJWZYIUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  39480 nM (pChEMBL 4.4039998054504395)
Descriptors: MW 459.89, ALogP 4.78, HBA 5, HBD 2, PSA 100.88, QED 0.31
Compound (SMILES): Cc1ccc(/N=C/c2c(O)oc3ccccc3c2=O)c(C)c1
InChIKey: XCHBUUUGQLZPCM-VXLYETTFSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.32, ALogP 3.87, HBA 4, HBD 1, PSA 62.8, QED 0.73
Compound (SMILES): C/C(=N/NS(=O)(=O)c1ccccc1)c1ccc(NC(=O)C(F)(F)F)cc1
InChIKey: LXZLHTOUPGBWRQ-NHDPSOOVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 385.37, ALogP 2.89, HBA 4, HBD 2, PSA 87.63, QED 0.61
Compound (SMILES): Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1cccc(C(=O)O)c1
InChIKey: DUEWEVXFMNFKQJ-UFFVCSGVSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.38, ALogP 3.54, HBA 7, HBD 2, PSA 122.65, QED 0.38
Compound (SMILES): Cc1ccc(N/N=C(\C=O)C(=O)c2ccc(Cl)cc2)cc1
InChIKey: OYDUQZJWGLUISR-XDJHFCHBSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 300.75, ALogP 3.5, HBA 4, HBD 1, PSA 58.53, QED 0.3
Compound (SMILES): C(=N/NC1=Nc2cccc3cccc1c23)\c1ccccn1
InChIKey: DNFFPBKFHTVMKK-YBFXNURJSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 272.31, ALogP 3.25, HBA 4, HBD 1, PSA 49.64, QED 0.57
Compound (SMILES): O=C(N/N=C/c1ccc(O)c([N+](=O)[O-])c1)c1ccncc1
InChIKey: RAOPHYMFJFYFON-OVCLIPMQSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 286.25, ALogP 1.46, HBA 6, HBD 2, PSA 117.72, QED 0.5
Compound (SMILES): OCC/N=C1\CCCc2c1[nH]c1ccc(Br)cc21
InChIKey: MNATYKCMEKGHIG-DTQAZKPQSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 307.19, ALogP 3.05, HBA 2, HBD 2, PSA 48.38, QED 0.88
Compound (SMILES): CCC/C(=N\NC(=O)c1ccco1)c1ccc(Cl)s1
InChIKey: FAJCIAOAKUDBPX-OQLLNIDSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 296.78, ALogP 3.93, HBA 4, HBD 1, PSA 54.6, QED 0.67
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)CC2C(=O)NN=C2C)c1
InChIKey: GMACEGSQYKZCFD-LZYBPNLTSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 318.33, ALogP 0.67, HBA 6, HBD 2, PSA 101.38, QED 0.59
Compound (SMILES): CC(=O)c1cccc(/N=C/c2c(O)ccc3ccccc23)c1
InChIKey: OLBUQQPDGSJGTI-UDWIEESQSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.33, ALogP 4.5, HBA 3, HBD 1, PSA 49.66, QED 0.57
Compound (SMILES): COc1ccccc1N(CC(=O)N/N=C/c1c(O)ccc2ccccc12)S(C)(=O)=O
InChIKey: MSESHGTVOSFQNM-LPYMAVHISA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 427.48, ALogP 2.47, HBA 6, HBD 2, PSA 108.3, QED 0.44
Compound (SMILES): CN(/N=C/c1cc(Br)cs1)c1cnc2ccccc2n1
InChIKey: QSOMQODMIIEZAZ-REZTVBANSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 347.24, ALogP 3.92, HBA 5, HBD 0, PSA 41.38, QED 0.53
Compound (SMILES): C=CCOc1ccc(/C=C/C(C)=N\O)cc1
InChIKey: GZTPGORZSGFMCE-QFERZNBHSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 217.27, ALogP 3.11, HBA 3, HBD 1, PSA 41.82, QED 0.36
Compound (SMILES): C/C(=N\NC(N)=S)C1(C)CCCCC1
InChIKey: AMNIXZXHVQGDCK-XYOKQWHBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 213.35, ALogP 2.17, HBA 2, HBD 2, PSA 50.41, QED 0.42
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)c1OC
InChIKey: BJANRSQNYYCVHM-TWKHWXDSSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 529.62, ALogP 4.86, HBA 6, HBD 1, PSA 97.3, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2ccccc2Br)cc1
InChIKey: DHVASYAXQYJYCL-CXUHLZMHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.23, ALogP 2.54, HBA 4, HBD 2, PSA 84.55, QED 0.65
Compound (SMILES): O=c1c2c(-c3cccs3)csc2ncn1/N=C/c1ccc(OC(F)F)cc1
InChIKey: YRKJRQGPMARELO-GZIVZEMBSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 403.44, ALogP 4.67, HBA 7, HBD 0, PSA 56.48, QED 0.46
Compound (SMILES): COC(=O)/C(=N\Nc1cccc(C(F)(F)F)c1)C(C)=O
InChIKey: NUCVJPBDMFZAPC-YVLHZVERSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 288.23, ALogP 2.24, HBA 5, HBD 1, PSA 67.76, QED 0.4
Compound (SMILES): Oc1c(/C=N/c2cccnc2)sc2ccccc12
InChIKey: SGLVVBQJUSGTHI-CXUHLZMHSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 254.31, ALogP 3.75, HBA 4, HBD 1, PSA 45.48, QED 0.71
Compound (SMILES): CN(C)/N=C1\CCS(=O)(=O)c2sccc21
InChIKey: KLLSAZKFESVSLR-CSKARUKUSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 244.34, ALogP 1.19, HBA 5, HBD 0, PSA 49.74, QED 0.7
Compound (SMILES): C/N=c1\scc(C)n1/N=C/c1ccc(O)c(O)c1O
InChIKey: HXZOSAQONOPWMH-FEQCYUNNSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 279.32, ALogP 1.39, HBA 7, HBD 3, PSA 90.34, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)/N=C(/c2ccccc2)N2CCOCC2)c1
InChIKey: GZBQCGZTSDKLPY-ZPHPHTNESA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 409.85, ALogP 2.72, HBA 5, HBD 0, PSA 102.11, QED 0.33
Compound (SMILES): CCN(CC)CCn1c2ccccc2c2cnc(/N=C/N(C)C)c(C#N)c21
InChIKey: FSSPFNPJPNQALE-BUVRLJJBSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 362.48, ALogP 3.62, HBA 5, HBD 0, PSA 60.45, QED 0.48
Compound (SMILES): COc1cc(/C=N/Nc2ccnc(O)n2)ccc1O
InChIKey: XIVISBYWZDGUMO-VGOFMYFVSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 260.25, ALogP 1.34, HBA 7, HBD 3, PSA 99.86, QED 0.57
Compound (SMILES): O=C(O)c1cccc(-c2ccc(/C=N/NC(=O)C3COc4ccccc4O3)o2)c1
InChIKey: UQXXCSADSBHOBJ-SSDVNMTOSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.37, ALogP 2.93, HBA 6, HBD 2, PSA 110.36, QED 0.51
Compound (SMILES): Br.COc1ccc(C2=CSC(/N=C/c3ccc(F)cc3)=NN2)cc1
InChIKey: DFBVSQDCDICOOO-ZIOFAICLSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.38, ALogP 3.86, HBA 5, HBD 1, PSA 45.98, QED 0.87