lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CCC(N2Cc3c(O)cccc3C2=O)C(=O)N1
InChIKey: HGPRKOYQOBYISD-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Displacement of fluorescent tracer from NanoLuc-tagged CRBN (unknown origin) by NanoBRET assay
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 260.25, ALogP 0.15, HBA 4, HBD 2, PSA 86.71, QED 0.7
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(Oc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)c(C#N)c1
InChIKey: CBZKHOVYWJFDJJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 557.94, ALogP 5.82, HBA 8, HBD 1, PSA 109.9, QED 0.3
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
InChIKey: KXGHTUJNNYAWKI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 499.38, ALogP 5.58, HBA 7, HBD 1, PSA 86.11, QED 0.37
Compound (SMILES): Cn1nccc1-c1cc(C2CC2)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1F
InChIKey: QOEYZLLVRQRGPW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 470.55, ALogP 5.15, HBA 7, HBD 1, PSA 86.11, QED 0.4
Compound (SMILES): Cc1[nH]nc2c1N=C(c1ccccc1Cl)c1cc(N)ccc1N2
InChIKey: KOQSEURLFTUQRS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 323.79, ALogP 4.18, HBA 4, HBD 3, PSA 79.09, QED 0.46
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cn(C)c(C(C)(O)C(F)(F)F)n1
InChIKey: KEQKJYAUPNCMBM-VCQTYVLVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 518.46, ALogP 3.25, HBA 6, HBD 1, PSA 78.67, QED 0.63
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1nc(C(C)(O)C(F)(F)F)n(C)n1
InChIKey: WCHWVXBWPCIHNH-HQNRFAHOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 519.44, ALogP 2.64, HBA 7, HBD 1, PSA 91.56, QED 0.63
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)s1
InChIKey: KMOODFIUONBYCX-VCQTYVLVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 520.49, ALogP 4.58, HBA 5, HBD 1, PSA 60.85, QED 0.6
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)s1
InChIKey: KMOODFIUONBYCX-PIGZYNQJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay in presence of 10% human serum
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 520.49, ALogP 4.58, HBA 5, HBD 1, PSA 60.85, QED 0.6
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)s1
InChIKey: KMOODFIUONBYCX-DIFFPNOSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 520.49, ALogP 4.58, HBA 5, HBD 1, PSA 60.85, QED 0.6
Compound (SMILES): C[C@@H]1CN(c2ccc(C(N)=O)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)s1
InChIKey: CGZVGIXYFOOWKJ-ADLMAVQZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 545.53, ALogP 3.54, HBA 6, HBD 2, PSA 103.94, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2ccc(C(N)=O)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)s1
InChIKey: CGZVGIXYFOOWKJ-ZMZPIMSZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 545.53, ALogP 3.54, HBA 6, HBD 2, PSA 103.94, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc([C@@](O)(C(N)=O)C(F)(F)F)cc1
InChIKey: XTHPPYUOTCUZNL-CWTRNNRKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 543.46, ALogP 2.98, HBA 5, HBD 2, PSA 103.94, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc([C@](O)(C(N)=O)C(F)(F)F)cc1
InChIKey: XTHPPYUOTCUZNL-BLVKFPJESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 543.46, ALogP 2.98, HBA 5, HBD 2, PSA 103.94, QED 0.56
Compound (SMILES): NC(=O)c1ccc2c(c1)OCCc1cc(-c3n[nH]c(=O)n3-c3ccccc3Cl)sc1-2
InChIKey: RZCPZQWWGJRSCI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin)-mediated 3,4,5-inositoltriphosphate formation after 30 mins by TAMRA-PIP3-based competitive fluorescence polarization assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 438.9, ALogP 3.64, HBA 6, HBD 2, PSA 103, QED 0.51
Compound (SMILES): CC(C)n1ncnc1-c1cc2c(s1)-c1ccc(C(N)=O)cc1OCC2
InChIKey: DJWGTNCIAUYYCQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-fused human recombinant PI3Kdelta expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 354.44, ALogP 3.29, HBA 6, HBD 1, PSA 83.03, QED 0.78
Compound (SMILES): CC(C)Cn1ncnc1-c1cc2c(s1)-c1ccc(C(N)=O)cc1OCC2
InChIKey: VUWJKFVIFGXVMU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin)-mediated 3,4,5-inositoltriphosphate formation after 30 mins by TAMRA-PIP3-based competitive fluorescence polarization assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 368.46, ALogP 3.36, HBA 6, HBD 1, PSA 83.03, QED 0.77
Compound (SMILES): NC(=O)c1ccc2c(c1)OCCc1cc(-c3ncnn3C3CCC3)sc1-2
InChIKey: UOVIUUFDXQXCAS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin)-mediated 3,4,5-inositoltriphosphate formation after 30 mins by TAMRA-PIP3-based competitive fluorescence polarization assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 366.45, ALogP 3.43, HBA 6, HBD 1, PSA 83.03, QED 0.77
Compound (SMILES): NC(=O)c1ccc2c(c1)OCCc1cc(-c3ncnn3CCO)sc1-2
InChIKey: QZYZDPHHGGFVAM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated AKT Ser 473 phosphorylation in human PC3 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 356.41, ALogP 1.7, HBA 7, HBD 2, PSA 103.26, QED 0.74
Compound (SMILES): CC(C)(O)Cn1ncnc1-c1cc2c(s1)-c1ccc(C(N)=O)cc1OCC2
InChIKey: LAXUUDAEPBMNGI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin)-mediated 3,4,5-inositoltriphosphate formation after 30 mins by TAMRA-PIP3-based competitive fluorescence polarization assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 384.46, ALogP 2.48, HBA 7, HBD 2, PSA 103.26, QED 0.72
Compound (SMILES): NC(=O)c1ccc2c(c1)OCCc1cc(-c3ncnn3CC(F)(F)F)sc1-2
InChIKey: YUZLYCJCTIGOKS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin)-mediated 3,4,5-inositoltriphosphate formation after 30 mins by TAMRA-PIP3-based competitive fluorescence polarization assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 394.38, ALogP 3.27, HBA 6, HBD 1, PSA 83.03, QED 0.74
Compound (SMILES): CN(C(=O)c1cc2c(s1)-c1ccccc1OCC2)c1ccc(F)cc1F
InChIKey: LTFMGVLICZZZOJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated AKT Ser 473 phosphorylation in human PC3 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 371.41, ALogP 4.9, HBA 3, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): CN(C(=O)c1cc2c(s1)-c1ncccc1OCC2)c1ccccc1Cl
InChIKey: FWNWKYWPHOIMQC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated AKT Ser 473 phosphorylation in human PC3 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 370.86, ALogP 4.68, HBA 4, HBD 0, PSA 42.43, QED 0.66
Compound (SMILES): Clc1ccccc1-n1cnnc1-c1cc2c(s1)-c1ccccc1OCC2
InChIKey: AXGHOMHLXIXSFD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated AKT Ser 473 phosphorylation in human PC3 cells
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 379.87, ALogP 5.25, HBA 5, HBD 0, PSA 39.94, QED 0.48
Compound (SMILES): NC(=O)c1ccc2c(c1)OCCc1cc(-c3nncn3-c3ccccc3Cl)sc1-2
InChIKey: HQQMOSDGLIFYLI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin)-mediated 3,4,5-inositoltriphosphate formation after 30 mins by TAMRA-PIP3-based competitive fluorescence polarization assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 422.9, ALogP 4.35, HBA 6, HBD 1, PSA 83.03, QED 0.53
Compound (SMILES): NC(=O)c1ccc2c(c1)OCCc1cc(-c3nnnn3-c3ccccc3Cl)sc1-2
InChIKey: SYPGHHRNCWLZDK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin)-mediated 3,4,5-inositoltriphosphate formation after 30 mins by TAMRA-PIP3-based competitive fluorescence polarization assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 423.89, ALogP 3.75, HBA 7, HBD 1, PSA 95.92, QED 0.54
Compound (SMILES): Clc1ccccc1-c1ocnc1-c1cc2c(s1)-c1ncccc1OCC2
InChIKey: PIZTWUVVLIIWOV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated AKT Ser 473 phosphorylation in human PC3 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 380.86, ALogP 5.72, HBA 5, HBD 0, PSA 48.15, QED 0.45
Compound (SMILES): Fc1ccc(-n2ncnc2-c2cc3c(s2)-c2ccccc2OCC3)c(F)c1
InChIKey: QLOARIPJKPDUBO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated AKT Ser 473 phosphorylation in human PC3 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 381.41, ALogP 4.88, HBA 5, HBD 0, PSA 39.94, QED 0.5
Compound (SMILES): NC(=O)c1ccc2c(c1)OCCc1cc(-c3ncnn3-c3ccc(F)cc3F)sc1-2
InChIKey: UIQRHODPZSKEAJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin)-mediated 3,4,5-inositoltriphosphate formation after 30 mins by TAMRA-PIP3-based competitive fluorescence polarization assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 424.43, ALogP 3.97, HBA 6, HBD 1, PSA 83.03, QED 0.54
Compound (SMILES): NC(=O)c1cnc2c(c1)OCCc1cc(-c3n[nH]nc3-c3ccc(F)cc3F)sc1-2
InChIKey: DCRLRAYKNYJGRE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin)-mediated 3,4,5-inositoltriphosphate formation after 30 mins by TAMRA-PIP3-based competitive fluorescence polarization assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 425.42, ALogP 3.57, HBA 6, HBD 2, PSA 106.78, QED 0.52
Compound (SMILES): NC(=O)c1ccc2c(c1)OCCc1cc(-c3n[nH]cc3-c3ccccc3Cl)sc1-2
InChIKey: XCYRFSCCDMLRDP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated AKT Ser 473 phosphorylation in human PC3 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 421.91, ALogP 5.16, HBA 4, HBD 2, PSA 81, QED 0.48
Compound (SMILES): COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)ccc1Cl
InChIKey: PTHJVFQTMJMDKU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 451.28, ALogP 3.87, HBA 5, HBD 0, PSA 50.6, QED 0.71
Compound (SMILES): Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: HTYBEXPZARGDNU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of CCL3/MIP-1alpha-induced calcium flux by FLIPR assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 404.8, ALogP 3.35, HBA 4, HBD 0, PSA 41.37, QED 0.74
Compound (SMILES): Cl.Clc1ccc(N(C[C@@H]2CNC[C@H]2Cc2ccccc2)c2ccccc2)cc1
InChIKey: MDIWHQTUADQJAY-BHDTVMLSSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of human recombinant cathepsin-E expressed in Escherichia coli using Ac- E-D(EDANS)-KPILFFRLG-K(Dabcyl)-E-Amid as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by FRET-based enzymatic assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 376.93, ALogP 5.56, HBA 2, HBD 1, PSA 15.27, QED 0.61
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc(-c2ccccc2)nc2cn(-c3ccccc3)nc12
InChIKey: REBYUGZHCQXTSQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 405.46, ALogP 4.66, HBA 5, HBD 1, PSA 72.7, QED 0.46
Compound (SMILES): COc1ccc(-n2cc3nc(C)nc(NC(=O)c4ccccc4)c3n2)cc1
InChIKey: PEWABPMWMWMWQY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 359.39, ALogP 3.38, HBA 6, HBD 1, PSA 81.93, QED 0.6
Compound (SMILES): COc1ccc(-n2cc3nc(-c4ccccc4)nc(NC(=O)c4ccccc4)c3n2)cc1
InChIKey: SLBHWADPYWJYRK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 421.46, ALogP 4.74, HBA 6, HBD 1, PSA 81.93, QED 0.44
Compound (SMILES): COc1ccc(-n2cc3nc(-c4ccccc4)nc(NC(=O)Cc4ccccc4)c3n2)cc1
InChIKey: YPPVOAWJYBDVEG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 435.49, ALogP 4.67, HBA 6, HBD 1, PSA 81.93, QED 0.42
Compound (SMILES): Cc1nc(N(C(=O)c2ccccc2)C(=O)c2ccccc2)c2nn(-c3ccccc3)cc2n1
InChIKey: WPEIVTYFISHOQF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 433.47, ALogP 4.61, HBA 6, HBD 0, PSA 80.98, QED 0.39
Compound (SMILES): Cc1nc(N)c2nn(-c3ccccc3)cc2n1
InChIKey: VCJVBLBICBKOAH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A adenosine receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 225.25, ALogP 1.71, HBA 5, HBD 1, PSA 69.62, QED 0.68
Compound (SMILES): Nc1nc(-c2ccccc2)nc2cn(-c3ccccc3)nc12
InChIKey: OSXQTDKHWVGIFS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A adenosine receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 287.33, ALogP 3.06, HBA 5, HBD 1, PSA 69.62, QED 0.61
Compound (SMILES): Nc1nc(Cc2ccccc2)nc2cn(-c3ccccc3)nc12
InChIKey: MLXRXENPLDYOCG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A adenosine receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 301.35, ALogP 2.99, HBA 5, HBD 1, PSA 69.62, QED 0.63
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)c2nn(-c3ccccc3)cc2n1
InChIKey: FABCEMYYUZWPKX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 329.36, ALogP 3.38, HBA 5, HBD 1, PSA 72.7, QED 0.63
Compound (SMILES): COc1ccc(C(=O)Nc2nc(C)nc3cn(-c4ccccc4)nc23)cc1
InChIKey: YIYCMRYEOUXQND-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3A receptor expressed in CHO cells assessed as inhibition of cAMP accumulation
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 359.39, ALogP 3.38, HBA 6, HBD 1, PSA 81.93, QED 0.6
Compound (SMILES): Cc1nc(NC(=O)Cc2ccccc2)c2nn(-c3ccccc3)cc2n1
InChIKey: CFJGGVBAABFYDB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 adenosine receptor expressed in CHO cells after 120 mins by scintillation counting analysis
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 343.39, ALogP 3.31, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): CC(=O)Nc1nc(-c2ccccc2)nc2cn(-c3ccccc3)nc12
InChIKey: FNPYAJXNRFXJOA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 329.36, ALogP 3.44, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2cn(-c3ccccc3)nc12)c1ccccc1
InChIKey: HEESOUVUMWQTLP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 391.43, ALogP 4.73, HBA 5, HBD 1, PSA 72.7, QED 0.48
Compound (SMILES): CC(=O)c1ccc(C(O)C(F)(F)C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: OFQJHTJHABTKNR-UHFFFAOYSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Agonist activity at human GABA-B B1/B2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 3 hrs by luciferase reporter gene assay
Measurement: EC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.42, ALogP 4.34, HBA 3, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): O=C(C12CC3CC(CC(C3)C1)C2)C(F)(F)C(O)/C=C/c1ccccc1
InChIKey: DPHCCWAANKZCTG-VOTSOKGWSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Agonist activity at rat GABA-A alpha1beta2gamma2 receptor expressed in human TSA201 cells by whole cell voltage-clamp method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.42, ALogP 4.48, HBA 2, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): COc1ccc(C(O)C(F)(F)C(=O)c2ccc3ccccc3c2)cc1
InChIKey: KLEHMYNPHDRQQT-UHFFFAOYSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Agonist activity at human GABA-B B1/B2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 3 hrs by luciferase reporter gene assay
Measurement: EC50 = 61800 nM (pChEMBL 4.210000038146973)
Descriptors: MW 342.34, ALogP 4.4, HBA 3, HBD 1, PSA 46.53, QED 0.7
Compound (SMILES): CCC/C=C/C(O)C(F)(F)C(=O)c1ccc2ccccc2c1
InChIKey: NQUISCMFBDIEAT-RUDMXATFSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Agonist activity at human GABA-B B1/B2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 3 hrs by luciferase reporter gene assay
Measurement: EC50 = 66900 nM (pChEMBL 4.170000076293945)
Descriptors: MW 304.34, ALogP 4.38, HBA 2, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): C/C=C/C=C/C(O)C(F)(F)C(=O)c1ccc2ccccc2c1
InChIKey: RDQJTUFGMYWNCJ-DSXPNFDZSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Agonist activity at human GABA-B B1/B2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 3 hrs by luciferase reporter gene assay
Measurement: EC50 = 99300 nM (pChEMBL 4)
Descriptors: MW 302.32, ALogP 4.15, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): O=C(c1ccc2ccccc2c1)C(F)(F)C(O)C1CCCCC1
InChIKey: ONGPFBMCUXDJSU-UHFFFAOYSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Agonist activity at human GABA-B B1/B2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 3 hrs by luciferase reporter gene assay
Measurement: EC50 = 53500 nM (pChEMBL 4.269999980926514)
Descriptors: MW 318.36, ALogP 4.6, HBA 2, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)c2c(c1)C(O)(C(F)(F)F)C(=O)O2
InChIKey: RVNOANDLZIIFHB-UHFFFAOYSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Agonist activity at human GABA-B B1/B2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 3 hrs by luciferase reporter gene assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 330.35, ALogP 3.95, HBA 3, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): NCCCn1c2c(c3ccc(NCC(=O)O)cc3c1=O)C(=O)c1ccccc1-2
InChIKey: ZKDKMZHAOXZKID-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Gel-Based Assay: Tdp1 reactions were performed as recently described. Briefly, a 5'-[32P]-labeled single-stranded DNA oligonucleotide containing a 3'-phosphotyrosine (N14Y) incubated with 5 pM recombinant Tdp1 in the absence or presence of inhibitor for 15 min at room temperature in a buffer containing 50 mM Tris HCl, pH 7.5, 80 mM KCl, 2 mM EDTA, 1 mM DTT, 40 ug/ml BSA and 0.01% Tween-20. Reactions were terminated by the addition of 1 volume of gel loading buffer [99.5% (v/v) formamide, 5 mM EDTA, 0.01% (w/v) xylene cyanol, and 0.01% (w/v) bromophenol blue]. Samples were subjected to a 16% denaturing PAGE and dried gels were exposed to a PhosphorImager screen (GE Healthcare). Gel images were scanned using a Typhoon 8600 (GE Healthcare) and densitometric analyses were performed using the ImageQuant software (GE Healthcare).Binding experiments were performed as recently described. Briefly, Tdp1 was amine coupled to a CM5 sensor chip (GE Healthcare, Piscataway N.J.).
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 377.4, ALogP 2.06, HBA 6, HBD 3, PSA 114.42, QED 0.47
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ITOFPJRDSCGOSA-KZLRUDJFSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Antagonist activity at EphA2 in human PC3 cells assessed as inhibition of ephrin-A1-Fc-stimulated EphA2 phosphorylation pretreated for 20 mins by sandwich ELISA
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 562.8, ALogP 6.72, HBA 3, HBD 4, PSA 102.42, QED 0.29
Compound (SMILES): C[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O
InChIKey: QHTTURBEVRCUOI-JFCMIJDJSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of ephrin-A1-Fc binding to EphA2-Fc receptor (unknown origin) after 1 hr by ELISA
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 447.66, ALogP 5.01, HBA 3, HBD 3, PSA 86.63, QED 0.53
Compound (SMILES): CC(C)[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O
InChIKey: OFQHILGMYPWRGQ-JZLNZZGQSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of ephrin-A1-Fc binding to EphA2-Fc receptor (unknown origin) after 1 hr by ELISA
Measurement: IC50 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 475.71, ALogP 5.65, HBA 3, HBD 3, PSA 86.63, QED 0.44
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc([C@@](O)(C(N)=O)C(F)(F)F)c1
InChIKey: LDNXCAVPYKBBSI-CWTRNNRKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay in presence of 10% human serum
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 543.46, ALogP 2.98, HBA 5, HBD 2, PSA 103.94, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc([C@](O)(C(N)=O)C(F)(F)F)c1
InChIKey: LDNXCAVPYKBBSI-BLVKFPJESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 543.46, ALogP 2.98, HBA 5, HBD 2, PSA 103.94, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ncc([C@@](O)(C(N)=O)C(F)(F)F)s1
InChIKey: AAAMYWMNTPTTKE-JDNHERCYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 550.48, ALogP 2.44, HBA 7, HBD 2, PSA 116.83, QED 0.55
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ncc([C@](O)(C(N)=O)C(F)(F)F)s1
InChIKey: AAAMYWMNTPTTKE-ABKXIKBNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 550.48, ALogP 2.44, HBA 7, HBD 2, PSA 116.83, QED 0.55
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc([C@@](O)(C(N)=O)C(F)(F)F)s1
InChIKey: AQHKFYHHIIOAEO-BMLIUANNSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of PPARalpha (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 549.49, ALogP 3.04, HBA 6, HBD 2, PSA 103.94, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc([C@](O)(C(N)=O)C(F)(F)F)s1
InChIKey: AQHKFYHHIIOAEO-QGHHPUGFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 549.49, ALogP 3.04, HBA 6, HBD 2, PSA 103.94, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C(O)(c2nnc[nH]2)C(F)(F)F)s1
InChIKey: KVSGEZFBKHGMCN-SSJGJQFISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in CHO cells using cortisol as substrate incubated for 30 mins prior to substrate addition measured after 120 mins by chemiluminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 573.52, ALogP 3.72, HBA 7, HBD 2, PSA 102.42, QED 0.45
Compound (SMILES): O=C(O)c1cc(-c2ccc(Oc3ccc(Cl)cc3)cc2)on1
InChIKey: UPFLMJBXADQZST-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of human beta-casein/Tcf4 interaction after 1 hr by alphascreen assay
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 315.71, ALogP 4.49, HBA 4, HBD 1, PSA 72.56, QED 0.77
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)nc2c1
InChIKey: HWARRBNHGPIIKB-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of human beta-casein/Tcf4 interaction after 1 hr by alphascreen assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 395.25, ALogP 5.97, HBA 3, HBD 1, PSA 63.08, QED 0.46
Compound (SMILES): C=CCN1C(=O)/C(=N\NC(=O)C(=O)Nc2cccc(C(=O)O)c2)c2ccccc21
InChIKey: VPOGUPFTDTXHJI-JWGURIENSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of human beta-casein/Tcf4 interaction after 1 hr by alphascreen assay
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 392.37, ALogP 1.38, HBA 5, HBD 3, PSA 128.17, QED 0.4
Compound (SMILES): On1ncc2cc(CCc3nn[nH]n3)ccc21
InChIKey: YGDLGRHJAGOPII-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of human beta-casein/Tcf4 interaction after 1 hr by alphascreen assay
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 230.23, ALogP 0.57, HBA 6, HBD 2, PSA 92.51, QED 0.64
Compound (SMILES): COc1c(C[C@H](C)O)c2c3c(C[C@H](C)O)c(OC)c(=O)c4c(O)cc5c(c6c(cc(O)c(c1=O)c62)OCO5)c43
InChIKey: DGAZLNHJYDOWLG-QWRGUYRKSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of human beta-casein/Tcf4 interaction after 1 hr by alphascreen assay
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 534.52, ALogP 2.9, HBA 10, HBD 4, PSA 151.98, QED 0.19
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1cccnn1
InChIKey: ARJLZIQJKVTPEU-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 = 43699 nM (pChEMBL 4.360000133514404)
Descriptors: MW 504.48, ALogP 4.48, HBA 9, HBD 1, PSA 130.75, QED 0.41
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1ccncn1
InChIKey: KQHRBDBWQHZROV-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 = 25578 nM (pChEMBL 4.590000152587891)
Descriptors: MW 504.48, ALogP 4.48, HBA 9, HBD 1, PSA 130.75, QED 0.41
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2nncs2)cc1C#N
InChIKey: LDRZWGWBOYORGD-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 = 25448 nM (pChEMBL 4.590000152587891)
Descriptors: MW 472.94, ALogP 4.06, HBA 9, HBD 1, PSA 122.79, QED 0.45
Compound (SMILES): COc1ccc2c(c1)nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: ZAEMYFFMEAIBNS-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) expressed in SF21 cells using phosphatidylinositol as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.45, ALogP 1.83, HBA 10, HBD 0, PSA 90.66, QED 0.58
Compound (SMILES): COc1ccc2nc(C(F)F)n(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)c2c1
InChIKey: JPFCWDRTNCFWON-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) expressed in SF21 cells using phosphatidylinositol as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 447.45, ALogP 1.83, HBA 10, HBD 0, PSA 90.66, QED 0.58
Compound (SMILES): COc1ccc2c(c1)nc(C)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: PYOBCYYRODZSOR-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) expressed in SF21 cells using phosphatidylinositol as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.47, ALogP 1.2, HBA 10, HBD 0, PSA 90.66, QED 0.63
Compound (SMILES): COc1ccc2nc(C)n(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)c2c1
InChIKey: VHSSLGBFNUZSPO-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) expressed in SF21 cells using phosphatidylinositol as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 411.47, ALogP 1.2, HBA 10, HBD 0, PSA 90.66, QED 0.63
Compound (SMILES): CC(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: OCUOOPBMSRLORM-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) expressed in SF21 cells using phosphatidylinositol as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 409.49, ALogP 2.01, HBA 9, HBD 0, PSA 81.43, QED 0.65
Compound (SMILES): COc1ccc2c(c1)nc(C(C)C)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: MBYHRKYXXULHCG-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) expressed in SF21 cells using phosphatidylinositol as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.52, ALogP 2.02, HBA 10, HBD 0, PSA 90.66, QED 0.59
Compound (SMILES): COc1ccc2nc(C(C)C)n(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)c2c1
InChIKey: VGHPEXHAAUGVIL-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) expressed in SF21 cells using phosphatidylinositol as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 439.52, ALogP 2.02, HBA 10, HBD 0, PSA 90.66, QED 0.59
Compound (SMILES): Cl.N=C(N)Nc1ccc(O)cc1
InChIKey: IFHCVRXNEVZWKB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by stopped-flow assay
Measurement: Ki = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 151.17, ALogP 0.7, HBA 2, HBD 4, PSA 82.13, QED 0.27
Compound (SMILES): Cl.N=C(N)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: XSMKDMWPIUVIMD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by stopped-flow assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 242.3, ALogP -0.64, HBA 3, HBD 4, PSA 122.06, QED 0.41
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](CC(=O)/C=C/c2cccc(O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: AABXXZMFZZDFMA-SUYFBKLISA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 492.48, ALogP 1.49, HBA 11, HBD 1, PSA 151.73, QED 0.3
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](CC(=O)/C=C/c2ccc(O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: BVSYFLLFDCLRSV-CPPXKNBNSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 492.48, ALogP 1.49, HBA 11, HBD 1, PSA 151.73, QED 0.3
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](CC(=O)/C=C/c2cccc(O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: AABXXZMFZZDFMA-OJAPUXPCSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 492.48, ALogP 1.49, HBA 11, HBD 1, PSA 151.73, QED 0.3
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](CC(=O)/C=C/c2ccc(O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: BVSYFLLFDCLRSV-WHYFJZPVSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 492.48, ALogP 1.49, HBA 11, HBD 1, PSA 151.73, QED 0.3
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: AKXOYOOJKIDBRC-VRJZYCAVSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 324.33, ALogP -0.79, HBA 7, HBD 5, PSA 127.45, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: AKXOYOOJKIDBRC-IKFDLSNFSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 324.33, ALogP -0.79, HBA 7, HBD 5, PSA 127.45, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: CRGUBQLNLWTCPK-JYLBPROKSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 324.33, ALogP -0.79, HBA 7, HBD 5, PSA 127.45, QED 0.45
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)-c2nnn(n2)CC(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: QKEIJNZWIGKNBT-SLQHSKKLSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged full length human recombinant HDAC3 co-expressed with NcoR2 in baculovirus expression system using fluorogenic acetylated peptide as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 60 mins by fluorescence analysis
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 605.79, ALogP 3.44, HBA 12, HBD 2, PSA 158.06, QED 0.22
Compound (SMILES): CC(C)[C@@H]1NC(=O)Cn2nnc(n2)-c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: JSDPDCDUZOOHPM-YCBCECCRSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged full length human recombinant HDAC3 co-expressed with NcoR2 in baculovirus expression system using fluorogenic acetylated peptide as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 60 mins by fluorescence analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 479.59, ALogP 0.75, HBA 11, HBD 3, PSA 140.99, QED 0.33
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)-c2nnnn2CC(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: WHWOKCXFZWQNSB-SLQHSKKLSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged full length human recombinant HDAC3 co-expressed with NcoR2 in baculovirus expression system using fluorogenic acetylated peptide as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 60 mins by fluorescence analysis
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 605.79, ALogP 3.44, HBA 12, HBD 2, PSA 158.06, QED 0.22
Compound (SMILES): CC(C)[C@@H]1NC(=O)Cn2nnnc2-c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: XWMICCNJUKWEMB-YCBCECCRSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged full length human recombinant HDAC3 co-expressed with NcoR2 in baculovirus expression system using fluorogenic acetylated peptide as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 60 mins by fluorescence analysis
Measurement: IC50 = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 479.59, ALogP 0.75, HBA 11, HBD 3, PSA 140.99, QED 0.33
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)-c2cn(nn2)CC(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: HEXVAEOXQIHDTH-MZWYABKVSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged full length human recombinant HDAC3 co-expressed with NcoR2 in baculovirus expression system using fluorogenic acetylated peptide as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 60 mins by fluorescence analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 604.8, ALogP 4.04, HBA 11, HBD 2, PSA 145.17, QED 0.22
Compound (SMILES): CC(C)[C@@H]1NC(=O)Cn2cc(nn2)-c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: HIEVIRSGDZBQRD-OTEICFHFSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged full length human recombinant HDAC3 co-expressed with NcoR2 in baculovirus expression system using fluorogenic acetylated peptide as substrate preincubated with enzyme for 10 mins prior to substrate addition measured after 60 mins by fluorescence analysis
Measurement: IC50 = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 478.6, ALogP 1.35, HBA 10, HBD 3, PSA 128.1, QED 0.34
Compound (SMILES): COc1ccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)cc1OC
InChIKey: ADTIYFNFCNVIJB-HZHRSRAPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE measured for 1 min by Ellman's method
Measurement: IC50 = 81100 nM (pChEMBL 4.090000152587891)
Descriptors: MW 396.49, ALogP 1.97, HBA 6, HBD 1, PSA 66.4, QED 0.55
Compound (SMILES): COc1ccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: QQIVBXRWKHVREW-PXLXIMEGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE measured for 1 min by Ellman's method
Measurement: IC50 = 88500 nM (pChEMBL 4.050000190734863)
Descriptors: MW 366.47, ALogP 1.96, HBA 5, HBD 1, PSA 57.17, QED 0.6
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: UPMKYKMAAXFDGH-XQNSMLJCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE measured for 1 min by Ellman's method
Measurement: IC50 = 81400 nM (pChEMBL 4.090000152587891)
Descriptors: MW 380.49, ALogP 2.35, HBA 5, HBD 1, PSA 57.17, QED 0.56
Compound (SMILES): COc1ccc(/C=N/NC(=O)CN2CCC(Cc3ccccc3)CC2)cc1OC
InChIKey: FZCCLKVTVDSYDK-LFVJCYFKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE measured for 1 min by Ellman's method
Measurement: IC50 = 62800 nM (pChEMBL 4.199999809265137)
Descriptors: MW 395.5, ALogP 3.11, HBA 5, HBD 1, PSA 63.16, QED 0.55
Compound (SMILES): COc1ccc(/C=N/NC(=O)CN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: IFJBHFDNYBNAFZ-XQNSMLJCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Mixed type inhibition of equine BuChE by Lineweaver-Burk plot analysis
Measurement: Ki = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 365.48, ALogP 3.1, HBA 4, HBD 1, PSA 53.93, QED 0.61
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)CN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: PZUITVNJLUHHRJ-JJIBRWJFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Uncompetitive inhibition of human recombinant AChE at 20 to 40 uM by Dixon plot analysis
Measurement: Ki = 50800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 379.5, ALogP 3.49, HBA 4, HBD 1, PSA 53.93, QED 0.56