lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(NCc2ccccn2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: PAEKWZJLZMSTLB-AUWJEWJLSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal GST/His6-fused human full length GSK-3-beta (1 to 420 residues) expressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 8311 nM (pChEMBL 5.079999923706055)
Descriptors: MW 335.39, ALogP 2.31, HBA 6, HBD 2, PSA 79.27, QED 0.72
Compound (SMILES): Cc1cc(-c2nc3ccccc3n2C[C@@H]2CCCN(C(=O)C3CCN(C(C)C)CC3)C2)cn(C)c1=O
InChIKey: WSHVXKCBHNIVJO-JOCHJYFZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by BROMOscan assay
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 489.66, ALogP 4.07, HBA 6, HBD 0, PSA 63.37, QED 0.54
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@@H]3C[C@@H]3F)cnn12
InChIKey: FFJRAFFUQOURPS-DZGCQCFKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.43, ALogP 2.04, HBA 9, HBD 3, PSA 118.24, QED 0.41
Compound (SMILES): Oc1ccc2c(c1)sc1nncn12
InChIKey: IWIXTZQBCXYDRG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal MBP tagged/C-terminal TNKS2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 191.22, ALogP 1.65, HBA 5, HBD 1, PSA 50.42, QED 0.59
Compound (SMILES): Cc1cc(-c2nc3ccccc3n2C[C@@H]2CCCN(C(=O)C3CCN(C(C)C)CC3)C2)cn(C)c1=O
InChIKey: WSHVXKCBHNIVJO-JOCHJYFZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) by BROMOscan assay
Measurement: Kd = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 489.66, ALogP 4.07, HBA 6, HBD 0, PSA 63.37, QED 0.54
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@@H]3C[C@@H]3F)cnn12
InChIKey: FFJRAFFUQOURPS-DZGCQCFKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.43, ALogP 2.04, HBA 9, HBD 3, PSA 118.24, QED 0.41
Compound (SMILES): Oc1ccc2c(c1)sc1nncn12
InChIKey: IWIXTZQBCXYDRG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal MBP tagged/C-terminal TNKS2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 191.22, ALogP 1.65, HBA 5, HBD 1, PSA 50.42, QED 0.59
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3ccc(F)cc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChIKey: HBXKXXRRQJIJRG-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in human GLUT1-/- DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 496.42, ALogP 4.17, HBA 6, HBD 2, PSA 126.69, QED 0.4
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C(F)(F)F)cc1
InChIKey: SJHQCCAIPHHSPI-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in human GLUT1-/- DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 6550 nM (pChEMBL 5.179999828338623)
Descriptors: MW 539.41, ALogP 5.32, HBA 5, HBD 2, PSA 102.9, QED 0.34
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1cnc(C#N)cn1
InChIKey: QPRAMIWFCPMHCD-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in human GLUT1-/- DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 498.4, ALogP 2.96, HBA 8, HBD 2, PSA 152.47, QED 0.4
Compound (SMILES): Cc1c(NC(=O)c2ccnc(C(N)=O)c2)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChIKey: CFHSPKGPBHHJOJ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in human GLUT1-/- DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 428.37, ALogP 2.88, HBA 6, HBD 2, PSA 126.69, QED 0.65
Compound (SMILES): CCOC(=O)C1=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(Br)cc1
InChIKey: YYNQZTNUIPOJBV-FQEVSTJZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human pooled liver microsomes using diclofenac as substrate measured after 10 to 20 mins by LC-MS/MS analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 512.36, ALogP 4.7, HBA 7, HBD 1, PSA 115.77, QED 0.35
Compound (SMILES): CC1=C(C#N)[C@@H](c2ccc(C#N)cc2[S@](C)(=N)=O)N(C)C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: TWDVKGZGYDFGQK-OGPYBGEISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human pooled liver microsomes using diclofenac as substrate measured after 10 to 20 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 473.48, ALogP 5.02, HBA 5, HBD 1, PSA 112.05, QED 0.67
Compound (SMILES): CC1=C(C#N)[C@@H](c2ccc(C#N)cc2)NC(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: JWMSYLKNFJGSIG-GOSISDBHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human pooled liver microsomes using diclofenac as substrate measured after 10 to 20 mins by LC-MS/MS analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 382.35, ALogP 4.65, HBA 3, HBD 1, PSA 79.92, QED 0.82
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)NCCCNC[C@H]2O[C@@H](n3cc(Br)c4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: RFVBTQBCRYTKHX-ZDXOVATRSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of recombinant N-terminal DOT1L (1 to 420 residues) (unknown origin) expressed in Escherichia coli (DE3) using [3H]-SAM as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by Topcount reader analysis
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 576.5, ALogP 2.49, HBA 9, HBD 6, PSA 159.58, QED 0.22
Compound (SMILES): C=CC(=O)Nc1ccc2ncn(-c3cncc(Nc4ccccc4)n3)c2c1
InChIKey: CVFYLUGNOLKEFO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by trFRET binding assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 356.39, ALogP 3.68, HBA 6, HBD 2, PSA 84.73, QED 0.53
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3scnc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChIKey: JSCZYXYOGWTKPQ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in human GLUT1-/- DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 49900 nM (pChEMBL 4.300000190734863)
Descriptors: MW 485.45, ALogP 3.49, HBA 8, HBD 2, PSA 139.58, QED 0.44
Compound (SMILES): CC1=C(C#N)[C@@H](c2ccc(C#N)cc2C(F)(F)F)NC(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: CVPCACKXDLJDHV-GOSISDBHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human pooled liver microsomes using diclofenac as substrate measured after 10 to 20 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.34, ALogP 5.66, HBA 3, HBD 1, PSA 79.92, QED 0.6
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccccc1OC(F)(F)F
InChIKey: YWYINTILGIEXSY-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in human GLUT1-/- DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 555.41, ALogP 5.2, HBA 6, HBD 2, PSA 112.13, QED 0.32
Compound (SMILES): Cc1c(NC(=O)c2cc(-c3cccnc3)nc3ccccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChIKey: CZIMJLHSVJHMEC-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in human GLUT1-/- DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 512.5, ALogP 5.99, HBA 6, HBD 1, PSA 96.49, QED 0.31
Compound (SMILES): CCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(CC(=O)O)[C@@H]1c1ccc(C#N)cc1
InChIKey: ZLTKYVJUHKVSOA-OAQYLSRUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human pooled liver microsomes using diclofenac as substrate measured after 10 to 20 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 487.43, ALogP 4.48, HBA 5, HBD 1, PSA 110.94, QED 0.6
Compound (SMILES): CCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N[C@@H]1c1ccc(C#N)cc1
InChIKey: QFEKGVDBVLDUAY-LJQANCHMSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human pooled liver microsomes using diclofenac as substrate measured after 10 to 20 mins by LC-MS/MS analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 429.4, ALogP 4.69, HBA 4, HBD 1, PSA 82.43, QED 0.72
Compound (SMILES): Cc1nn(Cc2ccc(C#N)cc2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12
InChIKey: GLVVVFYPXLITEC-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as reduction in fructose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 528.33, ALogP 6, HBA 5, HBD 1, PSA 83.6, QED 0.35
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1cc(C#N)no1
InChIKey: HDEUJGCTGRPOIG-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as reduction in fructose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 487.37, ALogP 3.16, HBA 8, HBD 2, PSA 152.72, QED 0.41
Compound (SMILES): CCN(CC)CCN1C(=O)N(c2cccc(C(F)(F)F)c2)C(C)=C(C(C)=O)[C@H]1c1ccc(C#N)cc1
InChIKey: GRNXMMDVETZHML-RUZDIDTESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human pooled liver microsomes using diclofenac as substrate measured after 10 to 20 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 498.55, ALogP 5.77, HBA 4, HBD 0, PSA 67.65, QED 0.46
Compound (SMILES): CC1=C(C#N)[C@@H](c2ccc(C#N)cc2)N(C)C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: BSYUUHJALWVZGO-LJQANCHMSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human pooled liver microsomes using diclofenac as substrate measured after 10 to 20 mins by LC-MS/MS analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 396.37, ALogP 4.99, HBA 3, HBD 0, PSA 71.13, QED 0.72
Compound (SMILES): Cc1[nH]c(/C=C2/C(=O)Nc3ccc(S(=O)(=O)N(C)c4cccc(Cl)c4)cc32)c(C)c1C(=O)N1CCN(C)CC1
InChIKey: FPYJSJDOHRDAMT-XQNSMLJCSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of glutathione S-transferase fused Flk1 (unknown origin) catalytic activity infected in Sf9 cells using poly-Glu-Tyr (4:1) as substrate
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 568.1, ALogP 3.99, HBA 5, HBD 2, PSA 105.82, QED 0.45
Compound (SMILES): COc1ccc2nc(C(N)=O)cc(C(=O)Nc3c(C(F)(F)F)nn(Cc4ccc(C#N)cc4)c3C)c2c1
InChIKey: QJMMARYXYAZEQD-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in human GLUT1-/- DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 508.46, ALogP 4.04, HBA 7, HBD 2, PSA 135.92, QED 0.4
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3ccncc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChIKey: UGXJUOXVOVKIPG-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as reduction in fructose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 51200 nM (pChEMBL 4.289999961853027)
Descriptors: MW 479.42, ALogP 3.42, HBA 7, HBD 2, PSA 139.58, QED 0.45
Compound (SMILES): CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)CC1c1ccc(C#N)cc1
InChIKey: QBJUKAOCZPVHJY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human pooled liver microsomes using diclofenac as substrate measured after 10 to 20 mins by LC-MS/MS analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 398.38, ALogP 4.96, HBA 3, HBD 0, PSA 61.17, QED 0.73
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccccc1C#N
InChIKey: MDTIVUPPYRUWIP-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in human GLUT1-/- DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 496.42, ALogP 4.17, HBA 6, HBD 2, PSA 126.69, QED 0.4
Compound (SMILES): CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N[C@@H]1c1ccc(C#N)cc1
InChIKey: VJHXXRCWZRGKIH-LJQANCHMSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human pooled liver microsomes using diclofenac as substrate measured after 10 to 20 mins by LC-MS/MS analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 399.37, ALogP 4.71, HBA 3, HBD 1, PSA 73.2, QED 0.81
Compound (SMILES): CN1CCc2c(n(Cc3ccc(C(=O)NO)cc3)c3ccccc23)C1.O=C(O)C(F)(F)F
InChIKey: OMLUTJHTWFLQLY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using fluorogenic RHKKAc peptide as substrate by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 335.41, ALogP 2.8, HBA 4, HBD 2, PSA 57.5, QED 0.57
Compound (SMILES): CC1=C(C#N)[C@@H](c2ccc(C#N)cc2)N(CC(N)=O)C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: MUAPITZRJNIAHO-HXUWFJFHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human pooled liver microsomes using diclofenac as substrate measured after 10 to 20 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 439.4, ALogP 3.84, HBA 4, HBD 1, PSA 114.22, QED 0.78
Compound (SMILES): CN1CCc2c(c3ccccc3n2CCCCCC(=O)NO)C1.O=C(O)C(F)(F)F
InChIKey: NZABLXDQXUNASA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using fluorogenic RHKKAc peptide as substrate by fluorescence assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 315.42, ALogP 2.7, HBA 4, HBD 2, PSA 57.5, QED 0.49
Compound (SMILES): Cc1ccc2nc(C(N)=O)cc(C(=O)Nc3c(C(F)(F)F)nn(Cc4ccc(C#N)cc4)c3C)c2c1
InChIKey: BIEISOHNYWNUIA-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as reduction in fructose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 492.46, ALogP 4.34, HBA 6, HBD 2, PSA 126.69, QED 0.43
Compound (SMILES): Cc1nn(Cc2ccc(C#N)c(F)c2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12
InChIKey: NMHWQEQCCMKORB-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as reduction in fructose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 546.32, ALogP 6.14, HBA 5, HBD 1, PSA 83.6, QED 0.31
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3c(Cl)cccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChIKey: HWBKGCWYDNMKRS-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in human GLUT1-/- DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 512.88, ALogP 4.68, HBA 6, HBD 2, PSA 126.69, QED 0.4
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)nc1
InChIKey: DIUBJJWEUNXJGN-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in human GLUT1-/- DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 9890 nM (pChEMBL 5)
Descriptors: MW 497.41, ALogP 3.56, HBA 7, HBD 2, PSA 139.58, QED 0.4
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12
InChIKey: PGCWKJJWXAVQNB-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in human GLUT1-/- DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 507.29, ALogP 6.21, HBA 4, HBD 1, PSA 59.81, QED 0.34
Compound (SMILES): Cc1ccccc1Cn1nc(C(F)(F)F)c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c1C
InChIKey: UCTCHXKYZIIOFN-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in human GLUT1-/- DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 485.44, ALogP 4.61, HBA 5, HBD 2, PSA 102.9, QED 0.4
Compound (SMILES): CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C(C)=C(C(C)=O)C1c1ccc(Br)cc1
InChIKey: FUWNGXILMPFYNH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human pooled liver microsomes using diclofenac as substrate measured after 10 to 20 mins by LC-MS/MS analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 523.35, ALogP 5.67, HBA 5, HBD 1, PSA 72.63, QED 0.51
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1nc(C#N)cs1
InChIKey: SWCCZOSIVDUGIB-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in human GLUT1-/- DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 503.44, ALogP 3.63, HBA 8, HBD 2, PSA 139.58, QED 0.4
Compound (SMILES): Cc1nn(Cc2ccc(C#N)cn2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12
InChIKey: PMWDVAACSWBXOS-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as reduction in fructose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 529.32, ALogP 5.4, HBA 6, HBD 1, PSA 96.49, QED 0.38
Compound (SMILES): CC1=C(C#N)C(c2ccc(C#N)cc2)CC(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: BQRPKYQJNUVUBG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human pooled liver microsomes using diclofenac as substrate measured after 10 to 20 mins by LC-MS/MS analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 381.36, ALogP 4.9, HBA 3, HBD 0, PSA 67.89, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)NCCCN(C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)C(C)C)cc1
InChIKey: KQTSVJQPAVOUSL-ZDXOVATRSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of recombinant N-terminal DOT1L (1 to 420 residues) (unknown origin) expressed in Escherichia coli (DE3) using [3H]-SAM as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by Topcount reader analysis
Measurement: IC50 = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 498.59, ALogP 1.26, HBA 10, HBD 5, PSA 163.68, QED 0.27
Compound (SMILES): CN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1.O=C(O)C(F)(F)F
InChIKey: AVAOVICSJJIYRZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using fluorogenic RHKKAc peptide as substrate by fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 335.41, ALogP 2.8, HBA 4, HBD 2, PSA 57.5, QED 0.57
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3ccccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChIKey: OHKDHHSQSZVIMW-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as reduction in fructose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 478.43, ALogP 4.03, HBA 6, HBD 2, PSA 126.69, QED 0.45
Compound (SMILES): Cc1c(NC(=O)c2cc(C(=O)NCCN3CCOCC3)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChIKey: YIAWRZTXKOOAKI-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in human GLUT1-/- DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 609.58, ALogP 4.13, HBA 8, HBD 2, PSA 125.17, QED 0.29
Compound (SMILES): CCOC(=O)C1=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C(C(=O)CCC2)[C@H]1c1ccc(Br)cc1
InChIKey: YYNQZTNUIPOJBV-HXUWFJFHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human pooled liver microsomes using diclofenac as substrate measured after 10 to 20 mins by LC-MS/MS analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 512.36, ALogP 4.7, HBA 7, HBD 1, PSA 115.77, QED 0.35
Compound (SMILES): C=CC(=O)Nc1nc2cnc3[nH]ccc3c2n1C
InChIKey: OLIQUBIFFVTLDI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by trFRET binding assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 241.25, ALogP 1.57, HBA 4, HBD 2, PSA 75.6, QED 0.67
Compound (SMILES): CCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C(C)=C(C(C)=O)C1c1ccc(C#N)cc1
InChIKey: YQFZOZQVKJGHCI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human pooled liver microsomes using diclofenac as substrate measured after 10 to 20 mins by LC-MS/MS analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 469.46, ALogP 4.78, HBA 6, HBD 1, PSA 96.42, QED 0.63
Compound (SMILES): Cc1cccc(Cn2nc(C(F)(F)F)c(NC(=O)c3cc(C(N)=O)nc4cc(F)ccc34)c2C)c1
InChIKey: PMJSQDNDKVLTDZ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in human GLUT1-/- DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 485.44, ALogP 4.61, HBA 5, HBD 2, PSA 102.9, QED 0.4
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(OC(F)(F)F)cc1
InChIKey: LHQZZJAIOHNXKA-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in human GLUT1-/- DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 555.41, ALogP 5.2, HBA 6, HBD 2, PSA 112.13, QED 0.32
Compound (SMILES): Cc1cc(C)c2nc(-c3ccco3)cc(C(=O)Nc3c(C)nn(Cc4ccc(F)cc4)c3C)c2c1
InChIKey: ODVSALYGTAYBGS-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as reduction in fructose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 468.53, ALogP 6.36, HBA 5, HBD 1, PSA 72.95, QED 0.33
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)c(F)cc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChIKey: FVCHETZUBCPYNZ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in human GLUT1-/- DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 6070 nM (pChEMBL 5.21999979019165)
Descriptors: MW 514.41, ALogP 4.31, HBA 6, HBD 2, PSA 126.69, QED 0.38
Compound (SMILES): N#Cc1ccc(Cn2cc(NC(=O)c3cc(C(N)=O)nc4cc(F)ccc34)c(C(F)(F)F)n2)cc1
InChIKey: LUHHNRVUIPBDCT-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in human GLUT1-/- DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 7960 nM (pChEMBL 5.099999904632568)
Descriptors: MW 482.4, ALogP 3.86, HBA 6, HBD 2, PSA 126.69, QED 0.42
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)s1
InChIKey: PBKOSJBDJUDWRP-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in human GLUT1-/- DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 502.45, ALogP 4.23, HBA 7, HBD 2, PSA 126.69, QED 0.4
Compound (SMILES): CCn1c(=O)c(-c2ccc(Cl)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIKey: IPXXIMKPWSIHQB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of TEV protease fused 6His-tagged PAK1 KD (249 to 545 residues) (unknown origin) expressed in Sf21 cells by Z-LYTE biochemical assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 509.44, ALogP 5.28, HBA 7, HBD 1, PSA 66.29, QED 0.4
Compound (SMILES): Cc1ccc2c(C(=O)Nc3c(C(F)(F)F)nn(Cc4ccc(C#N)cc4)c3C)cc(C(N)=O)nc2c1
InChIKey: OSHZPHMMCGCAMN-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in human GLUT1-/- DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 492.46, ALogP 4.34, HBA 6, HBD 2, PSA 126.69, QED 0.43
Compound (SMILES): CC1=C(C#N)[C@@H](c2ccc(C#N)cc2C(F)(F)F)N(C)C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: WDHOMJMWKLFTGS-LJQANCHMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human pooled liver microsomes using diclofenac as substrate measured after 10 to 20 mins by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 464.37, ALogP 6.01, HBA 3, HBD 0, PSA 71.13, QED 0.51
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)cnn1Cc1ccc(C#N)cc1
InChIKey: GDJUIVIIRPZSJR-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in human GLUT1-/- DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 428.43, ALogP 3.15, HBA 6, HBD 2, PSA 126.69, QED 0.5
Compound (SMILES): Cc1nn(Cc2ccc(C#N)cc2F)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12
InChIKey: HJZKOBOALSFQEU-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in human GLUT1-/- DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 546.32, ALogP 6.14, HBA 5, HBD 1, PSA 83.6, QED 0.31
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)nn1
InChIKey: PARQKQQZWRWENR-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in human GLUT1-/- DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 498.4, ALogP 2.96, HBA 8, HBD 2, PSA 152.47, QED 0.4
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3c(F)cccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChIKey: WGNKZDNKYFHWCC-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as reduction in fructose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 496.42, ALogP 4.17, HBA 6, HBD 2, PSA 126.69, QED 0.4
Compound (SMILES): Cc1c(NC(=O)c2cc(C(F)(F)F)nc3ccc(Br)cc23)c(C(F)(F)F)nn1Cc1ccc(F)cc1
InChIKey: OYCRCKBVMFIGID-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in human GLUT1-/- DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 575.28, ALogP 6.98, HBA 4, HBD 1, PSA 59.81, QED 0.27
Compound (SMILES): Cc1nn(CCc2ccc(F)cc2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12
InChIKey: UCHDBZLRXMQYOL-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as reduction in fructose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 5630 nM (pChEMBL 5.25)
Descriptors: MW 535.34, ALogP 6.46, HBA 4, HBD 1, PSA 59.81, QED 0.3
Compound (SMILES): Cc1nn(CC2CCOCC2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12
InChIKey: QRTZZHOLBSKNMO-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as reduction in fructose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 511.34, ALogP 5.51, HBA 5, HBD 1, PSA 69.04, QED 0.5
Compound (SMILES): Cc1c(NC(=O)c2cc(C(=O)N3CCC3)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChIKey: PAYQBPGKAGSZCQ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as reduction in fructose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 51200 nM (pChEMBL 4.289999961853027)
Descriptors: MW 536.49, ALogP 4.92, HBA 6, HBD 1, PSA 103.91, QED 0.37
Compound (SMILES): CCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(CC(N)=O)[C@@H]1c1ccc(C#N)cc1
InChIKey: BKJOWIMBZBSEQE-OAQYLSRUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human pooled liver microsomes using diclofenac as substrate measured after 10 to 20 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 486.45, ALogP 3.88, HBA 5, HBD 1, PSA 116.73, QED 0.62
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1cccc(C#N)c1
InChIKey: DWZIDNSMNVRATG-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in human GLUT1-/- DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 496.42, ALogP 4.17, HBA 6, HBD 2, PSA 126.69, QED 0.4
Compound (SMILES): Cc1c(NC(=O)c2cc(-c3ncnn3C)nc3ccccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChIKey: WEPMLRNQXNAKDE-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as reduction in fructose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 51200 nM (pChEMBL 4.289999961853027)
Descriptors: MW 516.49, ALogP 4.73, HBA 8, HBD 1, PSA 114.31, QED 0.36
Compound (SMILES): Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12
InChIKey: HYYHSHCGRMCRCS-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as reduction in fructose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 521.31, ALogP 6.27, HBA 4, HBD 1, PSA 59.81, QED 0.32
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3cnccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChIKey: CWASUJBNRKHFHU-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as reduction in fructose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 51200 nM (pChEMBL 4.289999961853027)
Descriptors: MW 479.42, ALogP 3.42, HBA 7, HBD 2, PSA 139.58, QED 0.45
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cn1
InChIKey: CJDVUGHFAUGCOI-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as reduction in fructose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 497.41, ALogP 3.56, HBA 7, HBD 2, PSA 139.58, QED 0.4
Compound (SMILES): CCn1c(=O)c(-c2ccc(-c3cncs3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.Cl
InChIKey: VMGGCECGUUCYOI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) by Z-LYTE biochemical assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.11, ALogP 5.75, HBA 9, HBD 1, PSA 79.18, QED 0.28
Compound (SMILES): Cc1ccc2nc(C)cc(C(=O)Nc3c(C)nn(Cc4ccc(F)cc4)c3C)c2c1
InChIKey: LKYKWBXJCAXXEW-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as reduction in fructose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 402.47, ALogP 5.1, HBA 4, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): Cc1cccc2nc(C(N)=O)cc(C(=O)Nc3c(C(F)(F)F)nn(Cc4ccc(C#N)cc4)c3C)c12
InChIKey: BSLRZBMEFPHGBR-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GLUT3 expressed in human GLUT1-/- DLD-1 cells assessed as reduction in glucose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 492.46, ALogP 4.34, HBA 6, HBD 2, PSA 126.69, QED 0.43
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(C)C)nn1Cc1ccc(C#N)cc1
InChIKey: LDJGKZYNHKSOEJ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as reduction in fructose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 51200 nM (pChEMBL 4.289999961853027)
Descriptors: MW 470.51, ALogP 4.27, HBA 6, HBD 2, PSA 126.69, QED 0.44
Compound (SMILES): Cc1nn(C(C)c2ccc(F)cc2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12
InChIKey: ANWWXXBCIPBWGW-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GLUT2 expressed in CHO cells assessed as reduction in fructose uptake by measuring decrease in ATP production incubated for 15 mins in presence of oxidative phosphorylation inhibitor rotenone by CellTiter-Glo Luminescent Cell Viability Assay
Measurement: IC50 = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 535.34, ALogP 6.83, HBA 4, HBD 1, PSA 59.81, QED 0.29
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CN2
InChIKey: DFIKCNHQDMMSAC-OXHMUOHRSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at MRGPRX2 (unknown origin) expressed in HTLA cells assessed as induction of beta-arrestin 2 recruitment incubated for 18 to 24 hrs by PRESTO-Tango assay
Measurement: EC50 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 203.28, ALogP 1.81, HBA 2, HBD 2, PSA 32.26, QED 0.67
Compound (SMILES): COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@@H]4C=C[C@@]1(O)C(C)=O
InChIKey: YNOZGOFZPAFTSR-VCCNMJPESA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at MRGPRX2 (unknown origin) expressed in HTLA cells assessed as induction of beta-arrestin 2 recruitment incubated for 18 to 24 hrs by PRESTO-Tango assay
Measurement: EC50 = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 341.41, ALogP 1.46, HBA 5, HBD 1, PSA 59, QED 0.83
Compound (SMILES): CN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2[C@H](O)C=C[C@@H]3[C@@H]1C5
InChIKey: BQJCRHHNABKAKU-QHQPWPDESA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at MRGPRX2 (unknown origin) expressed in HTLA cells assessed as induction of beta-arrestin 2 recruitment incubated for 18 to 24 hrs by PRESTO-Tango assay
Measurement: EC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 285.34, ALogP 1.2, HBA 4, HBD 2, PSA 52.93, QED 0.7
Compound (SMILES): CC(=O)[C@]1(O)C=C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIKey: MMYAHWMMNIFPHT-GKZIKETMSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at MRGPRX2 (unknown origin) expressed in HTLA cells assessed as induction of beta-arrestin 2 recruitment incubated for 18 to 24 hrs by PRESTO-Tango assay
Measurement: EC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 327.38, ALogP 1.16, HBA 5, HBD 2, PSA 70, QED 0.76
Compound (SMILES): COC1=CC=C2[C@@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIKey: FQXXSQDCDRQNQE-AGRHKRQWSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at MRGPRX2 (unknown origin) expressed in HTLA cells assessed as induction of beta-arrestin 2 recruitment incubated for 18 to 24 hrs by PRESTO-Tango assay
Measurement: EC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 311.38, ALogP 2.42, HBA 4, HBD 0, PSA 30.93, QED 0.84
Compound (SMILES): CN1CCC2(c3cccc(O)c3)Cc3nc4ccccc4cc3CC2C1
InChIKey: LEPBHAAYNPPRRA-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at N-terminal Flag-tagged human MRGPRX2 receptor expressed in tetracycline-induced FLP-IN/T-REX 293 cells assessed as increase in intracellular calcium release by FLIPR assay
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 344.46, ALogP 3.93, HBA 3, HBD 1, PSA 36.36, QED 0.73
Compound (SMILES): Cc1cc2nc(-c3ccccc3)cc(N3CCC(N(C)C)C3)n2n1
InChIKey: IGVOAWIBXANWKY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Kinome scan method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.43, ALogP 2.85, HBA 5, HBD 0, PSA 36.67, QED 0.74