lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1S/C(=C\c2ccc(Oc3ccccc3)cc2)C(=O)N1CC(=O)C(F)(F)F
InChIKey: DSCKZBBXUBDJQP-GDNBJRDFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens aldose reductase
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 407.37, ALogP 4.65, HBA 5, HBD 0, PSA 63.68, QED 0.68
Compound (SMILES): O=C1S/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N1CC(=O)C(F)(F)F
InChIKey: RFFSFUBWIPCNFO-YBEGLDIGSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens aldose reductase
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 421.4, ALogP 4.43, HBA 5, HBD 0, PSA 63.68, QED 0.65
Compound (SMILES): NC1=S2C=CC(S(N)(=O)=O)=C2C(=O)C1=O
InChIKey: ZRIMUAMGDMYSCV-UHFFFAOYSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of N-terminal histidine-tagged Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) after 45 mins by fluorescence assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 246.27, ALogP -1.48, HBA 5, HBD 2, PSA 120.32, QED 0.43
Compound (SMILES): O=C(Nc1ncc(F)s1)C(CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIKey: DBMFNEZMJWKKPU-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH by spectrometry
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 438.55, ALogP 3.76, HBA 6, HBD 1, PSA 85.36, QED 0.71
Compound (SMILES): CCc1csc(NC(=O)C(CC2CCOCC2)c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: ZTFCBYGXEPFXMG-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH by spectrometry
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 422.57, ALogP 3.65, HBA 6, HBD 1, PSA 85.36, QED 0.74
Compound (SMILES): COc1ccc([C@H]2CN3C(=NC[C@@H]3C)N2CCCc2ccccc2)cc1
InChIKey: CUHYETJRLNATCY-LAUBAEHRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 349.48, ALogP 3.74, HBA 4, HBD 0, PSA 28.07, QED 0.8
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ncnn2)cc1
InChIKey: BOAVWPQXLAYBQX-UHFFFAOYSA-N
Target: Angiotensin type II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q2XUH7
Assay: Displacement of [125I]angiotensin 2 from AT2 receptor in pig uterus membrane after 1.5 hrs by gamma counting
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 477.61, ALogP 3.86, HBA 9, HBD 1, PSA 116.07, QED 0.44
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN2CCCC2=O)cc1
InChIKey: GHMRBUBIBNSQPM-UHFFFAOYSA-N
Target: Angiotensin type II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q2XUH7
Assay: Displacement of [125I]angiotensin 2 from AT2 receptor in pig uterus membrane after 1.5 hrs by gamma counting
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 492.66, ALogP 4.95, HBA 6, HBD 1, PSA 92.78, QED 0.47
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN2C(=O)CCC2=O)cc1
InChIKey: OHTVCEYFJIFWHT-UHFFFAOYSA-N
Target: Angiotensin type II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q2XUH7
Assay: Displacement of [125I]angiotensin 2 from AT2 receptor in pig uterus membrane after 1.5 hrs by gamma counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 506.65, ALogP 4.48, HBA 7, HBD 1, PSA 109.85, QED 0.38
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN2CCN(C)C2=O)cc1
InChIKey: RKRDUKYCQKZKPQ-UHFFFAOYSA-N
Target: Angiotensin type II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q2XUH7
Assay: Displacement of [125I]angiotensin 2 from AT2 receptor in pig uterus membrane after 1.5 hrs by gamma counting
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 507.68, ALogP 4.7, HBA 6, HBD 1, PSA 96.02, QED 0.47
Compound (SMILES): O=C(CC1Sc2ccccc2NC1=O)Nc1ccccc1SC(F)(F)C(F)(F)C(F)(F)F
InChIKey: PETXMYIFKTTWKZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 498.44, ALogP 6.01, HBA 4, HBD 2, PSA 58.2, QED 0.38
Compound (SMILES): O=C(NCc1ccccc1)c1c[nH]c2ccc(S(=O)(=O)NC3CCCCNC3=O)cc2c1=O
InChIKey: RRNWQAVBVCSBQT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 468.54, ALogP 1.41, HBA 5, HBD 4, PSA 137.23, QED 0.43
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(=O)n(Cc3cccc(Br)c3)c(=S)[nH]c2c1
InChIKey: BSGDWXRINLXVLM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 501.45, ALogP 4.08, HBA 5, HBD 2, PSA 70.13, QED 0.5
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1ccc(Cn2c(=S)[nH]c3ccc(N4CCOCC4)cc3c2=O)cc1
InChIKey: RKJKIYHSEWQSLH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 535.07, ALogP 4.57, HBA 6, HBD 2, PSA 79.36, QED 0.34
Compound (SMILES): CC(/C=C/C(=O)NO)=C\[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3\C[C@@H](O)C[C@@H](O)C3)CCC[C@]12C
InChIKey: QOEMKJVIXGOYHR-LEFFEYMYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Binding affinity to VDR ligand binding domain by fluorescence polarization competition assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 429.6, ALogP 4.61, HBA 4, HBD 4, PSA 89.79, QED 0.22
Compound (SMILES): C[C@H](CCCC(=O)NO)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
InChIKey: AODFARBLGNNMTC-CJYHGTEESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 after 10 mins by fluorometric assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 405.58, ALogP 4.27, HBA 4, HBD 4, PSA 89.79, QED 0.39
Compound (SMILES): C[C@H](CCCCC(=O)NO)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
InChIKey: VQOFDBAMMDVJMI-AHAWINGJSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Binding affinity to VDR ligand binding domain by fluorescence polarization competition assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 419.61, ALogP 4.66, HBA 4, HBD 4, PSA 89.79, QED 0.27
Compound (SMILES): COc1cccc(/C=C2\SC(=O)N(CC(=O)C(F)(F)F)C2=O)c1
InChIKey: DHDWBCINQJMFHG-POHAHGRESA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens aldose reductase
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 345.3, ALogP 2.86, HBA 5, HBD 0, PSA 63.68, QED 0.79
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(CC(=O)C(F)(F)F)C2=O)cc1
InChIKey: GLTPTVQBEPWMEX-POHAHGRESA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens aldose reductase
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 345.3, ALogP 2.86, HBA 5, HBD 0, PSA 63.68, QED 0.79
Compound (SMILES): O=C1S/C(=C\c2cccc(O)c2)C(=O)N1CC(=O)C(F)(F)F
InChIKey: WRYYJNBPTXNDFB-UITAMQMPSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens aldose reductase
Measurement: IC50 = 12310 nM (pChEMBL 4.909999847412109)
Descriptors: MW 331.27, ALogP 2.56, HBA 5, HBD 1, PSA 74.68, QED 0.86
Compound (SMILES): O=C1S/C(=C\c2ccc(O)cc2)C(=O)N1CC(=O)C(F)(F)F
InChIKey: JGQMGJPMKHDJMH-UITAMQMPSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of ALR2 (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 331.27, ALogP 2.56, HBA 5, HBD 1, PSA 74.68, QED 0.86
Compound (SMILES): CSc1ccc(CC(N)Cc2ccc(SC)cc2)cc1
InChIKey: MSPHRPTUVSLGJP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-serotonin reuptake at human SERT expressed in HEK293 cells after 15 to 20 mins by fluorescence neurotransmitter transporter assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 303.5, ALogP 4.24, HBA 3, HBD 1, PSA 26.02, QED 0.81
Compound (SMILES): CSc1ccc(CC(Cc2ccc(SC)cc2)NC=O)cc1
InChIKey: AOHIFHMTRIPJAS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-serotonin reuptake at human SERT expressed in HEK293 cells after 15 to 20 mins by fluorescence neurotransmitter transporter assay
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.51, ALogP 4.03, HBA 3, HBD 1, PSA 29.1, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(/C=C2\SC(=O)N(Cc3cccc(Cl)c3)C2=O)cc1
InChIKey: JYUNPCQNWMVFGH-YBEGLDIGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPARgamma ligand binding domain expressed in Escherichia coli BL21 after 12 hrs by liquid scintillation counting
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 407.9, ALogP 3.98, HBA 5, HBD 0, PSA 71.52, QED 0.72
Compound (SMILES): O=C1S/C(=C\c2ccc(-c3ccccc3)cc2)C(=O)N1Cc1cccc(Cl)c1
InChIKey: KNTRBWZBLRDYCS-STZFKDTASA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPARgamma ligand binding domain expressed in Escherichia coli BL21 after 12 hrs by liquid scintillation counting
Measurement: Ki = 43600 nM (pChEMBL 4.360000133514404)
Descriptors: MW 405.91, ALogP 6.24, HBA 3, HBD 0, PSA 37.38, QED 0.48
Compound (SMILES): Cc1cccc(-c2[nH]c(Cc3cccc(C#N)c3)nc2-c2ccc3ncccc3c2)n1
InChIKey: BKQOLNVCOGHSPG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 401.47, ALogP 5.46, HBA 4, HBD 1, PSA 78.25, QED 0.43
Compound (SMILES): Cc1cccc(-c2[nH]c(Cc3cccc(C#N)c3)nc2-c2ccc3ncccc3n2)n1
InChIKey: SEYTUKBHYHJBAQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 402.46, ALogP 4.85, HBA 5, HBD 1, PSA 91.14, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(Cc3cccc(C(N)=O)c3)nc2-c2ccc3ncccc3c2)n1
InChIKey: CJTQBCMGMLTHPI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 419.49, ALogP 4.69, HBA 4, HBD 2, PSA 97.55, QED 0.43
Compound (SMILES): Cc1cccc(-c2[nH]c(Cc3cccc(C(N)=O)c3)nc2-c2ccc3ncccc3n2)n1
InChIKey: PJMPKQWVPZMLKT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 420.48, ALogP 4.08, HBA 5, HBD 2, PSA 110.44, QED 0.45
Compound (SMILES): CC(C)c1csc(NC(=O)C(CC2CCOCC2)c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: NSHNTEGAQYQHAG-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH by spectrometry
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 436.6, ALogP 4.21, HBA 6, HBD 1, PSA 85.36, QED 0.7
Compound (SMILES): CC(C)Cc1csc(NC(=O)C(CC2CCOCC2)c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: IIGHLCWXWNSZSO-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH by spectrometry
Measurement: EC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 450.63, ALogP 4.28, HBA 6, HBD 1, PSA 85.36, QED 0.65
Compound (SMILES): CC(C)(C)c1csc(NC(=O)C(CC2CCOCC2)c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: BCOLACLNEZWNJQ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH by spectrometry
Measurement: EC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 450.63, ALogP 4.38, HBA 6, HBD 1, PSA 85.36, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc(C(CC2CCOCC2)C(=O)Nc2nc(C3CC3)cs2)cc1
InChIKey: GSXKUTNJRQRUSE-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH by spectrometry
Measurement: EC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 434.58, ALogP 3.96, HBA 6, HBD 1, PSA 85.36, QED 0.71
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN2C(=O)CN(C)C2=O)cc1
InChIKey: KTVAKYJUYIFQFY-UHFFFAOYSA-N
Target: Angiotensin type II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q2XUH7
Assay: Displacement of [125I]angiotensin 2 from AT2 receptor in pig uterus membrane after 1.5 hrs by gamma counting
Measurement: Ki = 68.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 521.66, ALogP 4.22, HBA 7, HBD 1, PSA 113.09, QED 0.37
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN2C(=O)N(C)C(C)(C)C2=O)cc1
InChIKey: UKRFYSFACFQMFZ-UHFFFAOYSA-N
Target: Angiotensin type II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q2XUH7
Assay: Displacement of [125I]angiotensin 2 from AT2 receptor in pig uterus membrane after 1.5 hrs by gamma counting
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 549.72, ALogP 5, HBA 7, HBD 1, PSA 113.09, QED 0.33
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2cnccc2=O)cc1
InChIKey: HNEIYEXOXGCZIY-UHFFFAOYSA-N
Target: Angiotensin type II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q2XUH7
Assay: Displacement of [125I]angiotensin 2 from AT2 receptor in pig uterus membrane after 1.5 hrs by gamma counting
Measurement: Ki = 107.8 nM (pChEMBL 6.96999979019165)
Descriptors: MW 503.65, ALogP 4.43, HBA 8, HBD 1, PSA 107.36, QED 0.41
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN2CCC(=O)CC2)cc1
InChIKey: ITYQDBWXEGHHGW-UHFFFAOYSA-N
Target: Angiotensin type II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q2XUH7
Assay: Displacement of [125I]angiotensin 2 from AT2 receptor in pig uterus membrane after 1.5 hrs by gamma counting
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 506.69, ALogP 4.99, HBA 7, HBD 1, PSA 92.78, QED 0.46
Compound (SMILES): O=C(Nc1cc(Br)ccc1N1CCNCC1)c1cc2ccccc2oc1=O
InChIKey: AYWFSFQSZQWRBS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 428.29, ALogP 3.22, HBA 5, HBD 2, PSA 74.58, QED 0.63
Compound (SMILES): CCSc1sc(CC)cc1C1C(C(=O)Nc2ccc(C)cn2)=C(C)NC2=C1C(=O)CC(C)(C)C2
InChIKey: XBXUPOQICRGRQC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 495.71, ALogP 6.37, HBA 6, HBD 2, PSA 71.09, QED 0.46
Compound (SMILES): CC1CCCCN1CCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIKey: UGRNKHMKAVNUGH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 460.6, ALogP 2.31, HBA 5, HBD 2, PSA 102.58, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1
InChIKey: ZGBFIUQTZMDSJV-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 460.58, ALogP 1.8, HBA 6, HBD 3, PSA 135.01, QED 0.49
Compound (SMILES): CC(=O)Oc1ccc2c(C)cc(=O)[nH]c2c1
InChIKey: MJUQZIOCDRSGDY-UHFFFAOYSA-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 217.22, ALogP 1.76, HBA 3, HBD 1, PSA 59.16, QED 0.58
Compound (SMILES): O=C1S/C(=C\c2ccc(Oc3ccccc3)cc2)C(=O)N1CC(O)(O)C(F)(F)F
InChIKey: BNSRUJZMCZNECP-GDNBJRDFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens aldose reductase
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 425.38, ALogP 3.76, HBA 6, HBD 2, PSA 87.07, QED 0.56
Compound (SMILES): O=C1S/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N1CC(O)(O)C(F)(F)F
InChIKey: VIWLVBGNKUWTDL-YBEGLDIGSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens aldose reductase
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 439.41, ALogP 3.55, HBA 6, HBD 2, PSA 87.07, QED 0.53
Compound (SMILES): CCNC(Cc1ccc(SC)cc1)Cc1ccc(SC)cc1
InChIKey: XHOIEIYFFBEJMP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-serotonin reuptake at human SERT expressed in HEK293 cells after 15 to 20 mins by fluorescence neurotransmitter transporter assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 331.55, ALogP 4.89, HBA 3, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(/C=C2\SC(=O)N(Cc3ccccc3Br)C2=O)cc1
InChIKey: DKBISPYIRVDTHL-YBEGLDIGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPARgamma ligand binding domain expressed in Escherichia coli BL21 after 12 hrs by liquid scintillation counting
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 452.35, ALogP 4.09, HBA 5, HBD 0, PSA 71.52, QED 0.65
Compound (SMILES): O=C1S/C(=C\c2ccc(Cl)cc2Cl)C(=O)N1Cc1c(F)cccc1Cl
InChIKey: WDQIIVBHQBXZQG-UUASQNMZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPARgamma ligand binding domain expressed in Escherichia coli BL21 after 12 hrs by liquid scintillation counting
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 416.69, ALogP 6.02, HBA 3, HBD 0, PSA 37.38, QED 0.57
Compound (SMILES): O=C1C(SCCO)=C(SCCO)C(=O)N1c1ccc(-c2ccccc2)cc1
InChIKey: RFZCIUONZTUZER-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human Cdc25A
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 401.51, ALogP 2.89, HBA 6, HBD 2, PSA 77.84, QED 0.66
Compound (SMILES): Cc1cccc(-c2nn(Cc3cccc(C#N)c3)cc2-c2ccc3ncccc3c2)n1
InChIKey: XEKBOOWAGDGLKF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 401.47, ALogP 5.39, HBA 5, HBD 0, PSA 67.39, QED 0.4
Compound (SMILES): Cc1cccc(-c2c(-c3ccc4ncccc4c3)cnn2Cc2cccc(C#N)c2)n1
InChIKey: SETXGIAIGFUYFK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.47, ALogP 5.39, HBA 5, HBD 0, PSA 67.39, QED 0.4
Compound (SMILES): Cc1cccc(-c2nn(Cc3cccc(C#N)c3)cc2-c2ccc3ncccc3n2)n1
InChIKey: XAODFEVJBJRBMT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 402.46, ALogP 4.78, HBA 6, HBD 0, PSA 80.28, QED 0.43
Compound (SMILES): Cc1cccc(-c2c(-c3ccc4ncccc4n3)cnn2Cc2cccc(C#N)c2)n1
InChIKey: XRPBBRSXOKJEFZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.46, ALogP 4.78, HBA 6, HBD 0, PSA 80.28, QED 0.43
Compound (SMILES): CS(=O)(=O)c1ccc(C(CC2CCOCC2)C(=O)Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: BJJGHIOXERFROQ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH by spectrometry
Measurement: EC50 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 470.62, ALogP 4.75, HBA 6, HBD 1, PSA 85.36, QED 0.54
Compound (SMILES): COc1ccc(-c2csc(NC(=O)C(CC3CCOCC3)c3ccc(S(C)(=O)=O)cc3)n2)cc1
InChIKey: GQCUFUQRUVNCOD-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH by spectrometry
Measurement: EC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 500.64, ALogP 4.76, HBA 7, HBD 1, PSA 94.59, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(C(CC2CCOCC2)C(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1
InChIKey: GEPMNRBHCPMKPW-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH by spectrometry
Measurement: EC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 488.61, ALogP 4.89, HBA 6, HBD 1, PSA 85.36, QED 0.51
Compound (SMILES): C=C(C)c1csc(NC(=O)C(CC2CCOCC2)c2ccc(S(=O)(=O)C3CC3)cc2)n1
InChIKey: WQXBIOGCALFENS-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH by spectrometry
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 460.62, ALogP 4.65, HBA 6, HBD 1, PSA 85.36, QED 0.62
Compound (SMILES): CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C/c1ccc(-c2ccc3c(c2)C(=O)NC3=O)o1
InChIKey: HTBUPUZVYWJAKT-WOJGMQOQSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta by TR-FRET assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 476.47, ALogP 2.28, HBA 7, HBD 2, PSA 152.14, QED 0.44
Compound (SMILES): COc1cc(/C=N/NC(=O)Cc2nnc(NC(=O)c3ccc([N+](=O)[O-])cc3)s2)ccc1O
InChIKey: CKFQDBFVLWMKCN-KEBDBYFISA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta by TR-FRET assay
Measurement: IC50 = 6980 nM (pChEMBL 5.159999847412109)
Descriptors: MW 456.44, ALogP 2.11, HBA 10, HBD 3, PSA 168.94, QED 0.26
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(CC(=O)N/N=C/c3ccc(O)c(OC)c3)s2)cc1
InChIKey: HPFJFBOGVZGLEH-SRZZPIQSSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta by TR-FRET assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 441.47, ALogP 2.21, HBA 9, HBD 3, PSA 135.03, QED 0.36
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN2CCOCC2)cc1
InChIKey: OQTSHPVMHAJJLG-UHFFFAOYSA-N
Target: Angiotensin type II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q2XUH7
Assay: Displacement of [125I]angiotensin 2 from AT2 receptor in pig uterus membrane after 1.5 hrs by gamma counting
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 494.68, ALogP 4.66, HBA 7, HBD 1, PSA 84.94, QED 0.48
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN2CCSC2)cc1
InChIKey: GMUQPDXQQKCKDS-UHFFFAOYSA-N
Target: Angiotensin type II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q2XUH7
Assay: Displacement of [125I]angiotensin 2 from AT2 receptor in pig uterus membrane after 1.5 hrs by gamma counting
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 496.72, ALogP 5.33, HBA 7, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cc2nccs2)cc1
InChIKey: PMTNHFJQZHFLNV-UHFFFAOYSA-N
Target: Angiotensin type II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q2XUH7
Assay: Displacement of [125I]angiotensin 2 from AT2 receptor in pig uterus membrane after 1.5 hrs by gamma counting
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 492.69, ALogP 5.88, HBA 7, HBD 1, PSA 85.36, QED 0.36
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cc2ncco2)cc1
InChIKey: FFDMGLZTAIFMHH-UHFFFAOYSA-N
Target: Angiotensin type II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q2XUH7
Assay: Displacement of [125I]angiotensin 2 from AT2 receptor in pig uterus membrane after 1.5 hrs by gamma counting
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 476.62, ALogP 5.41, HBA 7, HBD 1, PSA 98.5, QED 0.39
Compound (SMILES): COc1cccc2cc(C(=O)Nc3cc(Br)ccc3N3CCNCC3)c(=O)oc12
InChIKey: VFYUOROBPBKAFN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 458.31, ALogP 3.23, HBA 6, HBD 2, PSA 83.81, QED 0.58
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3[nH]c(=O)cc(C(=O)NCCCN4CCCC4)c3c2)CC1
InChIKey: WACGPNVNQWLTNR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 460.6, ALogP 2.16, HBA 5, HBD 2, PSA 102.58, QED 0.62
Compound (SMILES): CC(=O)Nc1cc(C(=O)NCc2cc(F)cc(Cl)c2)ccc1Sc1ccc(Cl)cc1
InChIKey: PHHWJMQVMJFEHK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 463.36, ALogP 6.17, HBA 3, HBD 2, PSA 58.2, QED 0.46
Compound (SMILES): O=C(NCCc1ccccc1)c1c[nH]c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2c1=O
InChIKey: YWRYEYSKFQNSQZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 487.58, ALogP 3.25, HBA 4, HBD 2, PSA 99.34, QED 0.44
Compound (SMILES): CC1CCCCN1CCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12
InChIKey: UGQUCVVGSDRFLR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 462.57, ALogP 1.15, HBA 6, HBD 2, PSA 111.81, QED 0.67
Compound (SMILES): C[C@H](CCCC(=O)Nc1ccccc1N)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
InChIKey: JCSFMSZINGVISH-WULWUCNBSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Binding affinity to VDR ligand binding domain by fluorescence polarization competition assay
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 480.69, ALogP 5.99, HBA 4, HBD 4, PSA 95.58, QED 0.36
Compound (SMILES): C[C@H](CCCCC(=O)Nc1ccccc1N)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
InChIKey: CZSCYVHOZGHUJC-RKERBXOMSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Binding affinity to VDR ligand binding domain by fluorescence polarization competition assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 494.72, ALogP 6.38, HBA 4, HBD 4, PSA 95.58, QED 0.25
Compound (SMILES): COc1cccc(/C=C2\SC(=O)N(CC(O)(O)C(F)(F)F)C2=O)c1
InChIKey: FYMLRVBVVSKJPG-POHAHGRESA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens aldose reductase
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 363.31, ALogP 1.97, HBA 6, HBD 2, PSA 87.07, QED 0.63
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(CC(O)(O)C(F)(F)F)C2=O)cc1
InChIKey: ZDMOEIUDJJJKQT-POHAHGRESA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens aldose reductase
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 363.31, ALogP 1.97, HBA 6, HBD 2, PSA 87.07, QED 0.63
Compound (SMILES): O=C1S/C(=C\c2cccc(O)c2)C(=O)N1CC(O)(O)C(F)(F)F
InChIKey: VJNHSLSBNFMMME-UITAMQMPSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens aldose reductase
Measurement: IC50 = 12310 nM (pChEMBL 4.909999847412109)
Descriptors: MW 349.29, ALogP 1.67, HBA 6, HBD 3, PSA 98.07, QED 0.57
Compound (SMILES): O=C1S/C(=C\c2ccc(O)cc2)C(=O)N1CC(O)(O)C(F)(F)F
InChIKey: LHKZAPWAKHYABL-UITAMQMPSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens aldose reductase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 349.29, ALogP 1.67, HBA 6, HBD 3, PSA 98.07, QED 0.57
Compound (SMILES): COc1ccc(NCc2ccc3nc(N)nc(N)c3c2)cc1OC
InChIKey: FDHLKVXBJSMYEW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q27793
Assay: Inhibition of Trypanosoma cruzi DHFR by spectrophotometric assay
Measurement: IC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 325.37, ALogP 2.42, HBA 7, HBD 3, PSA 108.31, QED 0.66
Compound (SMILES): Cc1cccc(-c2nn(Cc3cccc(C(N)=O)c3)cc2-c2ccc3ncccc3c2)n1
InChIKey: INVLKWXJDGRCQV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 419.49, ALogP 4.62, HBA 5, HBD 1, PSA 86.69, QED 0.45
Compound (SMILES): Cc1cccc(-c2c(-c3ccc4ncccc4c3)cnn2Cc2cccc(C(N)=O)c2)n1
InChIKey: GJYVTYIBMNTHEV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.49, ALogP 4.62, HBA 5, HBD 1, PSA 86.69, QED 0.45
Compound (SMILES): Cc1cccc(-c2nn(Cc3cccc(C(N)=O)c3)cc2-c2ccc3ncccc3n2)n1
InChIKey: QXOFPMCSEIPTGK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 420.48, ALogP 4.01, HBA 6, HBD 1, PSA 99.58, QED 0.46
Compound (SMILES): Cc1cccc(-c2c(-c3ccc4ncccc4n3)cnn2Cc2cccc(C(N)=O)c2)n1
InChIKey: NXWSWDRZIKRYQN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.48, ALogP 4.01, HBA 6, HBD 1, PSA 99.58, QED 0.46
Compound (SMILES): CC(C)c1csc(NC(=O)[C@H](CC2CCOCC2)c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: NSHNTEGAQYQHAG-GOSISDBHSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH by spectrometry
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 436.6, ALogP 4.21, HBA 6, HBD 1, PSA 85.36, QED 0.7
Compound (SMILES): CC(C)c1csc(NC(=O)[C@H](CC2CCOCC2)c2ccc(S(=O)(=O)C3CC3)cc2)n1
InChIKey: BPQYAGOLJHAJOW-HXUWFJFHSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Induction of glucokinase-mediated 2-deoxy-D-[3H]glucose uptake in Sprague-Dawley rat hepatocytes after 4 hrs by liquid scintillation countingl
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 462.64, ALogP 4.74, HBA 6, HBD 1, PSA 85.36, QED 0.61
Compound (SMILES): CC(C)c1csc(NC(=O)C(CC2CCOCC2)c2ccc(S(=O)(=O)C3CC3)cc2)n1
InChIKey: BPQYAGOLJHAJOW-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH by spectrometry
Measurement: EC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 462.64, ALogP 4.74, HBA 6, HBD 1, PSA 85.36, QED 0.61
Compound (SMILES): Cc1nc(NC(=O)C(CC2CCOCC2)c2ccc(S(C)(=O)=O)cc2)sc1C
InChIKey: GFFYKSCAUKNILG-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH by spectrometry
Measurement: EC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 422.57, ALogP 3.7, HBA 6, HBD 1, PSA 85.36, QED 0.77
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccc4c(c3)/C(=C3/Nc5ccccc5C3=O)C(=O)N4)cc2)CC1
InChIKey: SWMNOMITIIACRY-IZHYLOQSSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as inhibition of [33Pi] incorporation after 80 mins by microplate scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 479.54, ALogP 3.66, HBA 6, HBD 3, PSA 93.78, QED 0.5
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cc2ccsc2)cc1
InChIKey: CUYVPDWATVUSCU-UHFFFAOYSA-N
Target: Angiotensin type II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q2XUH7
Assay: Displacement of [125I]angiotensin 2 from AT2 receptor in pig uterus membrane after 1.5 hrs by gamma counting
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 491.7, ALogP 6.48, HBA 6, HBD 1, PSA 72.47, QED 0.33
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cc2nnc(C(F)(F)F)o2)cc1
InChIKey: JTVKEJQLTFXNEW-UHFFFAOYSA-N
Target: Angiotensin type II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q2XUH7
Assay: Displacement of [125I]angiotensin 2 from AT2 receptor in pig uterus membrane after 1.5 hrs by gamma counting
Measurement: Ki = 328.3 nM (pChEMBL 6.480000019073486)
Descriptors: MW 545.61, ALogP 5.82, HBA 8, HBD 1, PSA 111.39, QED 0.32
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)c2nccs2)cc1
InChIKey: MWKFWPZPXGZYPD-UHFFFAOYSA-N
Target: Angiotensin type II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q2XUH7
Assay: Displacement of [125I]angiotensin 2 from AT2 receptor in pig uterus membrane after 1.5 hrs by gamma counting
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 506.67, ALogP 5.52, HBA 8, HBD 1, PSA 102.43, QED 0.29
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)c2nccn2C)cc1
InChIKey: RFLIREKKSWWLCP-UHFFFAOYSA-N
Target: Angiotensin type II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q2XUH7
Assay: Displacement of [125I]angiotensin 2 from AT2 receptor in pig uterus membrane after 1.5 hrs by gamma counting
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 503.65, ALogP 4.79, HBA 8, HBD 1, PSA 107.36, QED 0.31
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)ccc1N1CCNCC1)c1cc2ccccc2oc1=O
InChIKey: KHDMWLZSDRWJGD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 425.49, ALogP 4.12, HBA 5, HBD 2, PSA 74.58, QED 0.48
Compound (SMILES): Cc1cc(Br)c(Nc2nc(CN3CCOCC3)nc(N/N=C/c3cc(I)cc(C)c3O)n2)cc1Cl
InChIKey: KRDZLZLLZFCBPQ-LUOAPIJWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 672.75, ALogP 5.24, HBA 9, HBD 3, PSA 107.79, QED 0.18
Compound (SMILES): COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc(Br)c1O
InChIKey: BNGSAVJVSSGHDC-YDZHTSKRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 500.36, ALogP 3.37, HBA 10, HBD 3, PSA 117.02, QED 0.33
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)Nc3cccc(C)n3)c3ccccc3c2=O)cc1Cl
InChIKey: GOAKLHOFXCKNOE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 477.91, ALogP 3.12, HBA 7, HBD 2, PSA 115.21, QED 0.44
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)C1CCC(CNc2nc(=S)[nH]c3ccccc23)CC1
InChIKey: NFBVEMGVKJRFLK-UHFFFAOYSA-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 455.03, ALogP 5.52, HBA 4, HBD 3, PSA 69.81, QED 0.41
Compound (SMILES): NNC(=O)CN1C(CN2CCOCC2)=Nc2ccc(Br)cc2C1c1ccccc1
InChIKey: LUZRDNKIFQMWFR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 458.36, ALogP 2.21, HBA 6, HBD 2, PSA 83.19, QED 0.41
Compound (SMILES): Fc1ccc(C(Cl)Cn2ncc3c(Nc4cccc(F)c4)ncnc32)cc1
InChIKey: AAMZEJILAVQVEW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of histidine-tagged human recombinant SRC expressed in baculovirus system assessed as [gamma32P]ATP utilization after 10 mins by liquid scintillation counting using ATP as substrate
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 385.81, ALogP 4.83, HBA 5, HBD 1, PSA 55.63, QED 0.5
Compound (SMILES): C[C@H](CCCCNC(=O)CS)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
InChIKey: OABZPOSBWXFOFX-AABZZBOGSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Binding affinity to VDR ligand binding domain by fluorescence polarization competition assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 449.7, ALogP 4.81, HBA 4, HBD 4, PSA 69.56, QED 0.32
Compound (SMILES): CCOC(=O)CCCOc1cc(NCc2ccc3nc(N)nc(N)c3c2)ccc1OC
InChIKey: YUHXPHNBJFUHSN-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q27793
Assay: Inhibition of Trypanosoma cruzi DHFR by spectrophotometric assay
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 425.49, ALogP 3.14, HBA 9, HBD 3, PSA 134.61, QED 0.33
Compound (SMILES): COC(=O)CCCCOc1cc(NCc2ccc3nc(N)nc(N)c3c2)ccc1OC
InChIKey: YRXPCPGTMSVNEK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q27793
Assay: Inhibition of Trypanosoma cruzi DHFR by spectrophotometric assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 425.49, ALogP 3.14, HBA 9, HBD 3, PSA 134.61, QED 0.33
Compound (SMILES): COC(=O)c1ccc(COc2cc(NCc3ccc4nc(N)nc(N)c4c3)ccc2OC)cc1
InChIKey: BYCSTMIHRAHFHA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q27793
Assay: Inhibition of Trypanosoma cruzi DHFR by spectrophotometric assay
Measurement: IC50 = 57.5 nM (pChEMBL 7.239999771118164)
Descriptors: MW 459.51, ALogP 3.78, HBA 9, HBD 3, PSA 134.61, QED 0.34
Compound (SMILES): CCCN(Cc1ccc2nc(N)nc(N)c2c1)c1ccc(OC)c(OCCCCC(=O)OC)c1
InChIKey: HLWHXSAKXSQPIC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q27793
Assay: Inhibition of Trypanosoma cruzi DHFR by spectrophotometric assay
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 467.57, ALogP 3.94, HBA 9, HBD 2, PSA 125.82, QED 0.3
Compound (SMILES): COc1cc(O)cc2c1/C(=C\c1ccc(O)cc1)C(=O)O2
InChIKey: RVZXSEMJMMVLJJ-WUXMJOGZSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha protein accumulation in human Hep3B cells treated for 30 mins measured after 12 hrs by Western blot analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 284.27, ALogP 2.57, HBA 5, HBD 2, PSA 75.99, QED 0.5
Compound (SMILES): COc1cc(/C=C/c2ccc(OC)c(O)c2)oc(=O)c1
InChIKey: OCZUPEYJZNWTBK-HWKANZROSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha protein accumulation in human Hep3B cells treated for 30 mins measured after 12 hrs by Western blot analysis
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 274.27, ALogP 2.53, HBA 5, HBD 1, PSA 68.9, QED 0.93
Compound (SMILES): Cc1cccc(-c2cn(Cc3cccc(C#N)c3)nc2-c2ccc3ncccc3c2)n1
InChIKey: CUVZNOXUJRNIRU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 401.47, ALogP 5.39, HBA 5, HBD 0, PSA 67.39, QED 0.4
Compound (SMILES): Cc1cccc(-c2cn(Cc3cccc(C(N)=O)c3)nc2-c2ccc3ncccc3c2)n1
InChIKey: GVWLWHOUKASNRW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 419.49, ALogP 4.62, HBA 5, HBD 1, PSA 86.69, QED 0.45
Compound (SMILES): CC(C)c1nc(NC(=O)C(CC2CCOCC2)c2ccc(S(=O)(=O)C3CC3)cc2)sc1Br
InChIKey: PQTMWNFGWWQCSK-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH by spectrometry
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 541.53, ALogP 5.5, HBA 6, HBD 1, PSA 85.36, QED 0.48
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)c2ncco2)cc1
InChIKey: INEVLYSQGADGGJ-UHFFFAOYSA-N
Target: Angiotensin type II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q2XUH7
Assay: Displacement of [125I]angiotensin 2 from AT2 receptor in pig uterus membrane after 1.5 hrs by gamma counting
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 490.6, ALogP 5.05, HBA 8, HBD 1, PSA 115.57, QED 0.31
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)c2cccs2)cc1
InChIKey: HMNBTXRERNRSKA-UHFFFAOYSA-N
Target: Angiotensin type II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q2XUH7
Assay: Displacement of [125I]angiotensin 2 from AT2 receptor in pig uterus membrane after 1.5 hrs by gamma counting
Measurement: Ki = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 505.68, ALogP 6.12, HBA 7, HBD 1, PSA 89.54, QED 0.26
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)c2ccnn2C)cc1
InChIKey: JFWXTKDXKPWLIL-UHFFFAOYSA-N
Target: Angiotensin type II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q2XUH7
Assay: Displacement of [125I]angiotensin 2 from AT2 receptor in pig uterus membrane after 1.5 hrs by gamma counting
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 503.65, ALogP 4.79, HBA 8, HBD 1, PSA 107.36, QED 0.31
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1/C=N/Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1
InChIKey: ULRYCWLIRBQNFT-DHRITJCHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 466.33, ALogP 5.82, HBA 8, HBD 4, PSA 107.35, QED 0.2
Compound (SMILES): Cc1ccc(Nc2nc(CN3CCOCC3)nc(N/N=C/c3cc(Br)cc(Br)c3O)n2)cc1
InChIKey: JQQBDJLRFUFAHF-BRJLIKDPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 48100 nM (pChEMBL 4.320000171661377)
Descriptors: MW 577.28, ALogP 4.43, HBA 9, HBD 3, PSA 107.79, QED 0.28
Compound (SMILES): CN(C)c1nc(N/N=C/c2cc(I)cc(I)c2O)nc(N2CCOCC2)n1
InChIKey: NWCDZLKYSOBLNV-DJKKODMXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 595.18, ALogP 2.13, HBA 9, HBD 2, PSA 99, QED 0.31
Compound (SMILES): Oc1c(I)cc(I)cc1/C=N/Nc1nc(Nc2cccc3ccccc23)nc(N2CCOCC2)n1
InChIKey: SINMVHNXSSRVNR-MZJWZYIUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 693.29, ALogP 4.97, HBA 9, HBD 3, PSA 107.79, QED 0.15
Compound (SMILES): CN(C)CCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2c1=O
InChIKey: OSSIMPPRXAZSQS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 454.55, ALogP 1.57, HBA 5, HBD 2, PSA 102.58, QED 0.59
Compound (SMILES): CCc1ccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCC(C)CN2CCC(C)CC2)cc1
InChIKey: CCTYOYRECCRRRE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 543.51, ALogP 4.69, HBA 4, HBD 3, PSA 84.91, QED 0.47
Compound (SMILES): COc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NCc4ccc(C)cc4)cc3)c(=O)c2cc1OC
InChIKey: HKPPORWGLYITLI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 459.5, ALogP 2.99, HBA 6, HBD 2, PSA 102.42, QED 0.44
Compound (SMILES): CCCCc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: HXLYFWBBAJKYQR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 466.99, ALogP 6.17, HBA 5, HBD 2, PSA 83.98, QED 0.32
Compound (SMILES): C[C@H](CCCNS(C)(=O)=O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
InChIKey: TVAROYXAOROOPW-PGPDLQSMSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Binding affinity to VDR ligand binding domain by fluorescence polarization competition assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 439.66, ALogP 3.93, HBA 4, HBD 3, PSA 86.63, QED 0.52
Compound (SMILES): C[C@H](CCCCNS(C)(=O)=O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
InChIKey: KYTZQPSUFNAFLD-YLPIWGMZSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Binding affinity to VDR ligand binding domain by fluorescence polarization competition assay
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 453.69, ALogP 4.32, HBA 4, HBD 3, PSA 86.63, QED 0.48
Compound (SMILES): C[C@H](CCCCNS(=O)(=O)C(F)(F)F)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
InChIKey: LDVNOKFGFVESNJ-PGPDLQSMSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Binding affinity to VDR ligand binding domain by fluorescence polarization competition assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 507.66, ALogP 5.21, HBA 4, HBD 3, PSA 86.63, QED 0.39
Compound (SMILES): COc1ccc(NCc2ccc3nc(N)nc(N)c3c2)cc1OCCCC(=O)O
InChIKey: HRLJXDNIMDPPNN-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q27793
Assay: Inhibition of Trypanosoma cruzi DHFR by spectrophotometric assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 397.44, ALogP 2.66, HBA 8, HBD 4, PSA 145.61, QED 0.4