lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1-c1n[nH]cc1N1CCCNCC1
InChIKey: JNRZTHXAPWDTFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor (unknown origin)
Measurement: Ki = 2333 nM (pChEMBL 5.630000114440918)
Descriptors: MW 272.35, ALogP 1.89, HBA 4, HBD 2, PSA 53.18, QED 0.9
Compound (SMILES): O=S(=O)(c1cccc(F)c1)n1ccc2c(N3CCNCC3)nc3ccccc3c21
InChIKey: QNKGTIWNFNPEJL-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to human adrenergic beta1 receptor
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 410.47, ALogP 2.98, HBA 6, HBD 1, PSA 67.23, QED 0.56
Compound (SMILES): O=C(CCCO/N=C1C(=C2/C(=O)Nc3ccccc32)/Nc2ccccc2/1)NO
InChIKey: PFMKIDRZHBZULH-FTCCNZMVSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant human HDAC11 measured after 30 mins by fluorescence microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 378.39, ALogP 2.48, HBA 6, HBD 4, PSA 112.05, QED 0.28
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)csc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: JKDJAOQUTMBBQB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin) F317I mutant using poly(Ala, Glu, Lys, Tyr) as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 = 9830 nM (pChEMBL 5.010000228881836)
Descriptors: MW 494.05, ALogP 3.38, HBA 10, HBD 3, PSA 106.51, QED 0.46
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(CCN5CCOCC5)cc4)CC3)noc2c1
InChIKey: BTEMXIHCAGOPHX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated patch method relative to control
Measurement: IC50 = 2410.1 nM (pChEMBL 5.619999885559082)
Descriptors: MW 467.59, ALogP 4.49, HBA 6, HBD 0, PSA 50.97, QED 0.43
Compound (SMILES): c1ccc(-c2n[nH]cc2N2CCCNCC2)cc1
InChIKey: PASQZXJWBXINCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor (unknown origin)
Measurement: Ki = 1546 nM (pChEMBL 5.809999942779541)
Descriptors: MW 242.33, ALogP 1.88, HBA 3, HBD 2, PSA 43.95, QED 0.84
Compound (SMILES): CCOC(=O)C1=C(NN2CCN(CC(F)(F)F)CC2)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: DNTVXDZWVOVLOD-GDNBJRDFSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7 in human SW-620 cells assessed as reduction in phosphorylation of MCM2 at Ser40 residue incubated for 48 hrs by Western blot analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 465.43, ALogP 1.96, HBA 8, HBD 2, PSA 99.79, QED 0.38
Compound (SMILES): Cc1c(NC(=O)CCN2CCCC2)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21
InChIKey: WSCLCZKFOUHIBA-WJDWOHSUSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 136.9 nM (pChEMBL 6.860000133514404)
Descriptors: MW 382.44, ALogP 3.38, HBA 3, HBD 3, PSA 77.23, QED 0.69
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3C[C@@H](O)C[C@@H]32)cc2c1OC[C@@]2(C)c1ccccc1
InChIKey: FNHHVPPSBFQMEL-HURDOVMISA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of 6His-FLAG-Tev-BRDT (1 to 397 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.48, ALogP 2.24, HBA 4, HBD 3, PSA 87.66, QED 0.73
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cncc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: TZEWBPGVTYPITP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin) M351T mutant using poly(Ala, Glu, Lys, Tyr) as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 489.01, ALogP 2.71, HBA 10, HBD 3, PSA 119.4, QED 0.46
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(CCc2c[nH]c3ccccc23)ncc1C(=O)O
InChIKey: XZKJHCUXRYHRMJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using 11 uM Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate incubated for 1 hr in presence of 400 uM NAD+ by fluorescence based analysis
Measurement: IC50 = 40650 nM (pChEMBL 4.389999866485596)
Descriptors: MW 470.56, ALogP 2.18, HBA 6, HBD 6, PSA 152.26, QED 0.17
Compound (SMILES): [2H]C([2H])(NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)ncn1)c1ccc(C(=O)O)cc1
InChIKey: LXZKIXQSLYEDMA-KBMKNGFXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 using QXL520-gamma-Abu-Pro-Cha-Abu-Smc-His-Ala-Dab(5-FAM)-Ala-Lys-NH2 as substrate measured every 5 mins for 2 hrs by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.42, ALogP 2.48, HBA 5, HBD 3, PSA 121.28, QED 0.54
Compound (SMILES): COc1ccc(C2CC(c3ccccc3C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1F
InChIKey: YKESFJBBYRLROW-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of recombinant GST-tagged PDE7A (122 to end residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells using FAM-cAMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.59, ALogP 4.89, HBA 5, HBD 0, PSA 48.38, QED 0.52
Compound (SMILES): O=C(Nc1cc(F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIKey: WEBVQIJGIZVRGA-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING in STING knockout human THP1-Blue ISG cells incubated for 24 hrs in presence of PMA by luciferase reporter assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.26, ALogP 1.89, HBA 6, HBD 2, PSA 110, QED 0.75
Compound (SMILES): COc1ccccc1-c1n[nH]cc1N1CCCNCC1
InChIKey: JNRZTHXAPWDTFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.35, ALogP 1.89, HBA 4, HBD 2, PSA 53.18, QED 0.9
Compound (SMILES): O=S(=O)(c1cccc(F)c1)n1ccc2c(N3CCNCC3)nc3ccccc3c21
InChIKey: QNKGTIWNFNPEJL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human dopamine D3 receptor
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 410.47, ALogP 2.98, HBA 6, HBD 1, PSA 67.23, QED 0.56
Compound (SMILES): O=C(CCCO/N=C1C(=C2/C(=O)Nc3ccccc32)/Nc2ccccc2/1)NO
InChIKey: PFMKIDRZHBZULH-FTCCNZMVSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SIRT2 measured after 30 mins by fluorescence microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.39, ALogP 2.48, HBA 6, HBD 4, PSA 112.05, QED 0.28
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)csc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: JKDJAOQUTMBBQB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin) M351T mutant using poly(Ala, Glu, Lys, Tyr) as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 494.05, ALogP 3.38, HBA 10, HBD 3, PSA 106.51, QED 0.46
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(CCN5CCOCC5)cc4)CC3)noc2c1
InChIKey: BTEMXIHCAGOPHX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin)
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 467.59, ALogP 4.49, HBA 6, HBD 0, PSA 50.97, QED 0.43
Compound (SMILES): c1ccc(-c2n[nH]cc2N2CCCNCC2)cc1
InChIKey: PASQZXJWBXINCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 242.33, ALogP 1.88, HBA 3, HBD 2, PSA 43.95, QED 0.84
Compound (SMILES): Cc1c(NC(=O)CCN2CCCC2)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21
InChIKey: WSCLCZKFOUHIBA-WJDWOHSUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of TEL-FLT3 D835Y mutant (unknown origin) expressed in mouse BaF3 cells assessed as antiproliferative activity incubated for 72 hrs by CCK8 assay
Measurement: IC50 = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 382.44, ALogP 3.38, HBA 3, HBD 3, PSA 77.23, QED 0.69
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3C[C@@H](O)C[C@@H]32)cc2c1OC[C@@]2(C)c1ccccc1
InChIKey: FNHHVPPSBFQMEL-HURDOVMISA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of 6His-FLAG-Tev-BRDT (1 to 397 residues) BD2 domain Y309A or Y66A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 406.48, ALogP 2.24, HBA 4, HBD 3, PSA 87.66, QED 0.73
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cncc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: TZEWBPGVTYPITP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin) H396P mutant using poly(Ala, Glu, Lys, Tyr) as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 489.01, ALogP 2.71, HBA 10, HBD 3, PSA 119.4, QED 0.46
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(CCc2c[nH]c3ccccc23)ncc1C(=O)O
InChIKey: XZKJHCUXRYHRMJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate incubated for 1 hr in presence of 800 uM NAD+ by fluorescence based analysis
Measurement: IC50 = 13730 nM (pChEMBL 4.860000133514404)
Descriptors: MW 470.56, ALogP 2.18, HBA 6, HBD 6, PSA 152.26, QED 0.17
Compound (SMILES): COc1ccc(C2CC(c3ccccc3C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1F
InChIKey: YKESFJBBYRLROW-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of recombinant GST-tagged full length PDE8A1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using FAM-cAMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.59, ALogP 4.89, HBA 5, HBD 0, PSA 48.38, QED 0.52
Compound (SMILES): O=C(Nc1cc(F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIKey: WEBVQIJGIZVRGA-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Blue ISG cells harbouring SEAP reporter gene assessed as activation of cGAS-STING signaling pathway incubated for 24 hrs by QUANTI-Blue reagent based analysis
Measurement: EC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 345.26, ALogP 1.89, HBA 6, HBD 2, PSA 110, QED 0.75
Compound (SMILES): COc1ccccc1-c1n[nH]cc1N1CCCNCC1
InChIKey: JNRZTHXAPWDTFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5HT3 receptor (unknown origin)
Measurement: Ki = 2225 nM (pChEMBL 5.650000095367432)
Descriptors: MW 272.35, ALogP 1.89, HBA 4, HBD 2, PSA 53.18, QED 0.9
Compound (SMILES): O=S(=O)(c1cccc(F)c1)n1ccc2c(N3CCNCC3)nc3ccccc3c21
InChIKey: QNKGTIWNFNPEJL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human histamine H1 receptor
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 410.47, ALogP 2.98, HBA 6, HBD 1, PSA 67.23, QED 0.56
Compound (SMILES): O=C(CCCO/N=C1C(=C2/C(=O)Nc3ccccc32)/Nc2ccccc2/1)NO
InChIKey: PFMKIDRZHBZULH-FTCCNZMVSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of recombinant human SIRT5 measured after 30 mins by fluorescence microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.39, ALogP 2.48, HBA 6, HBD 4, PSA 112.05, QED 0.28
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)csc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: JKDJAOQUTMBBQB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin) H396P mutant using poly(Ala, Glu, Lys, Tyr) as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 494.05, ALogP 3.38, HBA 10, HBD 3, PSA 106.51, QED 0.46
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(CCN5CCOCC5)cc4)CC3)noc2c1
InChIKey: BTEMXIHCAGOPHX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at D3 receptor (unknown origin)
Measurement: IC50 = 63.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 467.59, ALogP 4.49, HBA 6, HBD 0, PSA 50.97, QED 0.43
Compound (SMILES): c1ccc(-c2n[nH]cc2N2CCCNCC2)cc1
InChIKey: PASQZXJWBXINCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5HT3 receptor (unknown origin)
Measurement: Ki = 2097 nM (pChEMBL 5.679999828338623)
Descriptors: MW 242.33, ALogP 1.88, HBA 3, HBD 2, PSA 43.95, QED 0.84
Compound (SMILES): Cc1c(NC(=O)CCN2CCCC2)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21
InChIKey: WSCLCZKFOUHIBA-WJDWOHSUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of TEL-FLT3 D835H mutant (unknown origin) expressed in mouse BaF3 cells assessed as antiproliferative activity incubated for 72 hrs by CCK8 assay
Measurement: IC50 = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 382.44, ALogP 3.38, HBA 3, HBD 3, PSA 77.23, QED 0.69
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3C[C@@H](O)C[C@@H]32)cc2c1OC[C@@]2(C)c1ccccc1
InChIKey: FNHHVPPSBFQMEL-HURDOVMISA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of 6His-Thr-BRD3 (1 to 435 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 406.48, ALogP 2.24, HBA 4, HBD 3, PSA 87.66, QED 0.73
Compound (SMILES): COc1ccc(C2CC(c3ccccc3C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1F
InChIKey: YKESFJBBYRLROW-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of recombinant GST-tagged full length PDE9A2 (unknown origin) expressed in baculovirus infected Sf9 insect cells using FAM-cAMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.59, ALogP 4.89, HBA 5, HBD 0, PSA 48.38, QED 0.52
Compound (SMILES): O=C(Nc1cc(F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIKey: WEBVQIJGIZVRGA-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of 5-FAM-labeled diABZI tracer from N-terminal 6xHis-tagged human STING G230A/R293Q mutant CTD extracted from Escherichia coli BL21(DE3) incubated for 30 mins by competitive binding based fluorescence polarization assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 345.26, ALogP 1.89, HBA 6, HBD 2, PSA 110, QED 0.75
Compound (SMILES): COc1ccccc1-c1n[nH]cc1N1CCCNCC1
InChIKey: JNRZTHXAPWDTFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to 5HT4 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.35, ALogP 1.89, HBA 4, HBD 2, PSA 53.18, QED 0.9
Compound (SMILES): O=S(=O)(c1cccc(F)c1)n1ccc2c(N3CCNCC3)nc3ccccc3c21
InChIKey: QNKGTIWNFNPEJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5-HT2C receptor
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 410.47, ALogP 2.98, HBA 6, HBD 1, PSA 67.23, QED 0.56
Compound (SMILES): O=C(CCCO/N=C1C(=C2/C(=O)Nc3ccccc32)/Nc2ccccc2/1)NO
InChIKey: PFMKIDRZHBZULH-FTCCNZMVSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length human CDK2 (1 to 298 end residues)/N-terminal GST-tagged CyclinA2 (1 to 432 residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate and ATP addition by mobility shift assay
Measurement: IC50 = 60.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 378.39, ALogP 2.48, HBA 6, HBD 4, PSA 112.05, QED 0.28
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(CCN5CCOCC5)cc4)CC3)noc2c1
InChIKey: BTEMXIHCAGOPHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at 5-HT1A receptor (unknown origin)
Measurement: IC50 = 246.6 nM (pChEMBL 6.610000133514404)
Descriptors: MW 467.59, ALogP 4.49, HBA 6, HBD 0, PSA 50.97, QED 0.43
Compound (SMILES): c1ccc(-c2n[nH]cc2N2CCCNCC2)cc1
InChIKey: PASQZXJWBXINCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to 5HT4 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 242.33, ALogP 1.88, HBA 3, HBD 2, PSA 43.95, QED 0.84
Compound (SMILES): Cc1c(NC(=O)CCN2CCCC2)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21
InChIKey: WSCLCZKFOUHIBA-WJDWOHSUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of TEL-FLT3 D835V mutant (unknown origin) expressed in mouse BaF3 cells assessed as antiproliferative activity incubated for 72 hrs by CCK8 assay
Measurement: IC50 = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 382.44, ALogP 3.38, HBA 3, HBD 3, PSA 77.23, QED 0.69
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3C[C@@H](O)C[C@@H]32)cc2c1OC[C@@]2(C)c1ccccc1
InChIKey: FNHHVPPSBFQMEL-HURDOVMISA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of 6His-Thr-BRD3 (1 to 435 residues) BD2 domain Y348A or Y73A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 406.48, ALogP 2.24, HBA 4, HBD 3, PSA 87.66, QED 0.73
Compound (SMILES): COc1ccc(C2CC(c3ccccc3C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1F
InChIKey: YKESFJBBYRLROW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant GST-tagged full length PDE10A2 (unknown origin) expressed in baculovirus infected Sf9 insect cells using FAM-cAMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.59, ALogP 4.89, HBA 5, HBD 0, PSA 48.38, QED 0.52
Compound (SMILES): O=C(Nc1cc(F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIKey: WEBVQIJGIZVRGA-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of 5-FAM-labeled diABZI tracer from N-terminal 6xHis-tagged human STING R293Q mutant CTD extracted from Escherichia coli BL21(DE3) incubated for 30 mins by competitive binding based fluorescence polarization assay
Measurement: IC50 = 10360 nM (pChEMBL 4.989999771118164)
Descriptors: MW 345.26, ALogP 1.89, HBA 6, HBD 2, PSA 110, QED 0.75
Compound (SMILES): COc1ccccc1-c1n[nH]cc1N1CCCNCC1
InChIKey: JNRZTHXAPWDTFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to 5HT5A receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.35, ALogP 1.89, HBA 4, HBD 2, PSA 53.18, QED 0.9
Compound (SMILES): O=S(=O)(c1cccc(F)c1)n1ccc2c(N3CCNCC3)nc3ccccc3c21
InChIKey: QNKGTIWNFNPEJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to human 5-HT1B receptor
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 410.47, ALogP 2.98, HBA 6, HBD 1, PSA 67.23, QED 0.56
Compound (SMILES): O=C(CCCO/N=C1C(=C2/C(=O)Nc3ccccc32)/Nc2ccccc2/1)NO
InChIKey: PFMKIDRZHBZULH-FTCCNZMVSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of full length human CDK4 (1 to 303 residues)/N-terminal GST-fusion tagged CyclinD3 (1 to 292 residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate and ATP addition by mobility shift assay
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 378.39, ALogP 2.48, HBA 6, HBD 4, PSA 112.05, QED 0.28
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(CCN5CCOCC5)cc4)CC3)noc2c1
InChIKey: BTEMXIHCAGOPHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin)
Measurement: IC50 = 185.5 nM (pChEMBL 6.730000019073486)
Descriptors: MW 467.59, ALogP 4.49, HBA 6, HBD 0, PSA 50.97, QED 0.43
Compound (SMILES): c1ccc(-c2n[nH]cc2N2CCCNCC2)cc1
InChIKey: PASQZXJWBXINCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to 5HT5A receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 242.33, ALogP 1.88, HBA 3, HBD 2, PSA 43.95, QED 0.84
Compound (SMILES): Cc1c(NC(=O)CCN2CCCC2)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21
InChIKey: WSCLCZKFOUHIBA-WJDWOHSUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) expressed in mouse BaF3 cells assessed as antiproliferative activity incubated for 72 hrs by CCK8 assay
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 382.44, ALogP 3.38, HBA 3, HBD 3, PSA 77.23, QED 0.69
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3C[C@@H](O)C[C@@H]32)cc2c1OC[C@@]2(C)c1ccccc1
InChIKey: FNHHVPPSBFQMEL-HURDOVMISA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of 6His-Thr-BRD2 (1 to 473 residues) BD2 domain Y386A or Y113A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 406.48, ALogP 2.24, HBA 4, HBD 3, PSA 87.66, QED 0.73
Compound (SMILES): COc1ccc(C2CC(c3ccccc3C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1F
InChIKey: YKESFJBBYRLROW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant GST-tagged full length PDE10A2 (unknown origin) expressed in baculovirus infected Sf9 insect cells using TAMRA-cGMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.59, ALogP 4.89, HBA 5, HBD 0, PSA 48.38, QED 0.52
Compound (SMILES): O=C(Nc1cc(F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIKey: WEBVQIJGIZVRGA-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Displacement of 5-FAM-labeled diABZI tracer from N-terminal 6xHis-tagged wild-type mouse STING CTD extracted from Escherichia coli BL21(DE3) incubated for 30 mins by competitive binding based fluorescence polarization assay
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 345.26, ALogP 1.89, HBA 6, HBD 2, PSA 110, QED 0.75
Compound (SMILES): COc1ccccc1-c1n[nH]cc1N1CCCNCC1
InChIKey: JNRZTHXAPWDTFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5HT6 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.35, ALogP 1.89, HBA 4, HBD 2, PSA 53.18, QED 0.9
Compound (SMILES): O=S(=O)(c1cccc(F)c1)n1ccc2c(N3CCNCC3)nc3ccccc3c21
InChIKey: QNKGTIWNFNPEJL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 410.47, ALogP 2.98, HBA 6, HBD 1, PSA 67.23, QED 0.56
Compound (SMILES): O=C(CCCO/N=C1C(=C2/C(=O)Nc3ccccc32)/Nc2ccccc2/1)NO
InChIKey: PFMKIDRZHBZULH-FTCCNZMVSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of full length human CDK6 (1 to 326 end residues)/N-terminal GST-fusion tagged CyclinD3 (1 to 292 residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate and ATP addition by mobility shift assay
Measurement: IC50 = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 378.39, ALogP 2.48, HBA 6, HBD 4, PSA 112.05, QED 0.28
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(CCN5CCOCC5)cc4)CC3)noc2c1
InChIKey: BTEMXIHCAGOPHX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at histamine H3 receptor (unknown origin)
Measurement: IC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 467.59, ALogP 4.49, HBA 6, HBD 0, PSA 50.97, QED 0.43
Compound (SMILES): c1ccc(-c2n[nH]cc2N2CCCNCC2)cc1
InChIKey: PASQZXJWBXINCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5HT6 receptor (unknown origin)
Measurement: Ki = 3482 nM (pChEMBL 5.460000038146973)
Descriptors: MW 242.33, ALogP 1.88, HBA 3, HBD 2, PSA 43.95, QED 0.84
Compound (SMILES): Cc1c(NC(=O)CCN2CCCC2)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21
InChIKey: WSCLCZKFOUHIBA-WJDWOHSUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD/D835Y double mutant (unknown origin) expressed in mouse BaF3 cells assessed as antiproliferative activity incubated for 72 hrs by CCK8 assay
Measurement: IC50 = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 382.44, ALogP 3.38, HBA 3, HBD 3, PSA 77.23, QED 0.69
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3C[C@@H](O)C[C@@H]32)cc2c1OC[C@@]2(C)c1ccccc1
InChIKey: FNHHVPPSBFQMEL-HURDOVMISA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 406.48, ALogP 2.24, HBA 4, HBD 3, PSA 87.66, QED 0.73
Compound (SMILES): COc1ccc(C2CC(c3ccccc3C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1F
InChIKey: YKESFJBBYRLROW-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of recombinant GST-tagged full length PDE11A4 (unknown origin) expressed in baculovirus infected Sf9 insect cells using FAM-cAMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.59, ALogP 4.89, HBA 5, HBD 0, PSA 48.38, QED 0.52
Compound (SMILES): O=C(Nc1cc(F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIKey: WEBVQIJGIZVRGA-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to N-terminal 6xHis-tagged human STING R232H mutant CTD extracted from Escherichia coli BL21(DE3) assessed as dissociation constant by ITC assay
Measurement: Kd = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 345.26, ALogP 1.89, HBA 6, HBD 2, PSA 110, QED 0.75
Compound (SMILES): O=S(=O)(c1cccc(F)c1)n1ccc2c(N3CCNCC3)nc3ccccc3c21
InChIKey: QNKGTIWNFNPEJL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to human DAT
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 410.47, ALogP 2.98, HBA 6, HBD 1, PSA 67.23, QED 0.56
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(CCN5CCOCC5)cc4)CC3)noc2c1
InChIKey: BTEMXIHCAGOPHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at 5-HT6 receptor (unknown origin)
Measurement: IC50 = 348.4 nM (pChEMBL 6.460000038146973)
Descriptors: MW 467.59, ALogP 4.49, HBA 6, HBD 0, PSA 50.97, QED 0.43
Compound (SMILES): Cc1c(NC(=O)CCN2CCCC2)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21
InChIKey: WSCLCZKFOUHIBA-WJDWOHSUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD/D835V double mutant (unknown origin) expressed in mouse BaF3 cells assessed as antiproliferative activity incubated for 72 hrs by CCK8 assay
Measurement: IC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 382.44, ALogP 3.38, HBA 3, HBD 3, PSA 77.23, QED 0.69
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3C[C@@H](O)C[C@@H]32)cc2c1OC[C@@]2(C)c1ccccc1
InChIKey: FNHHVPPSBFQMEL-HURDOVMISA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 406.48, ALogP 2.24, HBA 4, HBD 3, PSA 87.66, QED 0.73
Compound (SMILES): COc1ccc(C2CC(c3ccccc3C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1F
InChIKey: YKESFJBBYRLROW-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of recombinant GST-tagged full length PDE11A4 (unknown origin) expressed in baculovirus infected Sf9 insect cells using TAMRA-cGMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.59, ALogP 4.89, HBA 5, HBD 0, PSA 48.38, QED 0.52
Compound (SMILES): O=C(Nc1cc(F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIKey: WEBVQIJGIZVRGA-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at STING in mouse RAW-Lucia ISG cells harbouring SEAP reporter gene assessed as activation of cGAS-STING signaling pathway incubated for 24 hrs by QUANTI-Blue reagent based analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.26, ALogP 1.89, HBA 6, HBD 2, PSA 110, QED 0.75
Compound (SMILES): O=S(=O)(c1cccc(F)c1)n1ccc2c(N3CCNCC3)nc3ccccc3c21
InChIKey: QNKGTIWNFNPEJL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to human NET
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 410.47, ALogP 2.98, HBA 6, HBD 1, PSA 67.23, QED 0.56
Compound (SMILES): COc1ccc(C2CC(c3ccccc3C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1F
InChIKey: YKESFJBBYRLROW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A in HEK293 cells stably transfected with cGMP biosensor assessed as increase in SNP-induced intracellular cGMP level measured after 90 mins by luminescence assay
Measurement: EC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 486.59, ALogP 4.89, HBA 5, HBD 0, PSA 48.38, QED 0.52
Compound (SMILES): O=C(Nc1cc(F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIKey: WEBVQIJGIZVRGA-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at STING in mouse RAW-Lucia ISG-KO-STING cells harbouring SEAP reporter gene assessed as activation of cGAS-STING signaling pathway incubated for 24 hrs by QUANTI-Blue reagent based analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.26, ALogP 1.89, HBA 6, HBD 2, PSA 110, QED 0.75
Compound (SMILES): O=S(=O)(c1cccc(F)c1)n1ccc2c(N3CCNCC3)nc3ccccc3c21
InChIKey: QNKGTIWNFNPEJL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to human M1 receptor
Measurement: Ki = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 410.47, ALogP 2.98, HBA 6, HBD 1, PSA 67.23, QED 0.56
Compound (SMILES): O=S(=O)(c1cccc(F)c1)n1ccc2c(N3CCNCC3)nc3ccccc3c21
InChIKey: QNKGTIWNFNPEJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to human 5-HT5A receptor
Measurement: Ki = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 410.47, ALogP 2.98, HBA 6, HBD 1, PSA 67.23, QED 0.56
Compound (SMILES): O=S(=O)(c1cccc(F)c1)n1ccc2c(N3CCNCC3)nc3ccccc3c21
InChIKey: QNKGTIWNFNPEJL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to human mu opioid receptor
Measurement: Ki = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 410.47, ALogP 2.98, HBA 6, HBD 1, PSA 67.23, QED 0.56
Compound (SMILES): O=S(=O)(c1cccc(F)c1)n1ccc2c(N3CCNCC3)nc3ccccc3c21
InChIKey: QNKGTIWNFNPEJL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to human kappa opioid receptor
Measurement: Ki = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 410.47, ALogP 2.98, HBA 6, HBD 1, PSA 67.23, QED 0.56
Compound (SMILES): O=S(=O)(c1cccc(F)c1)n1ccc2c(N3CCNCC3)nc3ccccc3c21
InChIKey: QNKGTIWNFNPEJL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to human sigma 1 receptor
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 410.47, ALogP 2.98, HBA 6, HBD 1, PSA 67.23, QED 0.56
Compound (SMILES): O=S(=O)(c1cccc(F)c1)n1ccc2c(N3CCNCC3)nc3ccccc3c21
InChIKey: QNKGTIWNFNPEJL-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity to human adrenergic alpha2B receptor
Measurement: Ki = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 410.47, ALogP 2.98, HBA 6, HBD 1, PSA 67.23, QED 0.56
Compound (SMILES): O=S(=O)(c1cccc(F)c1)n1ccc2c(N3CCNCC3)nc3ccccc3c21
InChIKey: QNKGTIWNFNPEJL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 410.47, ALogP 2.98, HBA 6, HBD 1, PSA 67.23, QED 0.56
Compound (SMILES): O=S(=O)(c1cccc(F)c1)n1ccc2c(N3CCNCC3)nc3ccccc3c21
InChIKey: QNKGTIWNFNPEJL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 410.47, ALogP 2.98, HBA 6, HBD 1, PSA 67.23, QED 0.56
Compound (SMILES): O=S(=O)(c1cccc(F)c1)n1ccc2c(N3CCNCC3)nc3ccccc3c21
InChIKey: QNKGTIWNFNPEJL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 410.47, ALogP 2.98, HBA 6, HBD 1, PSA 67.23, QED 0.56
Compound (SMILES): O=C(CCCO/N=C1C(=C2/C(=O)Nc3ccccc32)/Nc2ccccc2/1)NO
InChIKey: PFMKIDRZHBZULH-FTCCNZMVSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length human CDK2 (1 to 298 end residues)/N-terminal GST-tagged CyclinA2 (1 to 432 residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate and ATP addition by mobility shift assay
Measurement: IC50 = 60.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 378.39, ALogP 2.48, HBA 6, HBD 4, PSA 112.05, QED 0.28
Compound (SMILES): O=C(CCCO/N=C1C(=C2/C(=O)Nc3ccccc32)/Nc2ccccc2/1)NO
InChIKey: PFMKIDRZHBZULH-FTCCNZMVSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of full length human CDK4 (1 to 303 residues)/N-terminal GST-fusion tagged CyclinD3 (1 to 292 residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate and ATP addition by mobility shift assay
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 378.39, ALogP 2.48, HBA 6, HBD 4, PSA 112.05, QED 0.28
Compound (SMILES): O=C(CCCO/N=C1C(=C2/C(=O)Nc3ccccc32)/Nc2ccccc2/1)NO
InChIKey: PFMKIDRZHBZULH-FTCCNZMVSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of full length human CDK6 (1 to 326 end residues)/N-terminal GST-fusion tagged CyclinD3 (1 to 292 residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate and ATP addition by mobility shift assay
Measurement: IC50 = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 378.39, ALogP 2.48, HBA 6, HBD 4, PSA 112.05, QED 0.28
Compound (SMILES): CC(=O)C1=C(C)N(CCCCO)C(=S)NC1c1ccccc1
InChIKey: SMQGXNXMZHMNGP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 318.44, ALogP 2.55, HBA 3, HBD 2, PSA 52.57, QED 0.62
Compound (SMILES): N#Cc1c(N)ncnc1N1[C@H](c2nc3cccc(Cl)c3c(=O)n2-c2cccc(F)c2)C[C@@H]2CCCC[C@@H]21
InChIKey: XUANUANWNLHHLZ-RXYZOABWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 515.98, ALogP 4.93, HBA 8, HBD 1, PSA 113.72, QED 0.41
Compound (SMILES): N#Cc1cc(-c2ncc(C(=O)O)cn2)ccc1OCc1ccccc1
InChIKey: FNASDEOZKMHGGC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition by UV spectrophotometric analysis
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 331.33, ALogP 3.29, HBA 5, HBD 1, PSA 96.1, QED 0.77
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Br)cc3)nc3[nH]ncc23)n[nH]1
InChIKey: ZXEPSLPRCCPTTH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of recombinant human PLK4 incubated for 60 mins by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 399.26, ALogP 3.5, HBA 6, HBD 4, PSA 107.2, QED 0.41
Compound (SMILES): O=C(CCc1cccc(-c2cnc3[nH]ccc3c2)c1)Nc1cccc(F)c1F
InChIKey: IYPYPPJMFHXISJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) incubated in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 143.3 nM (pChEMBL 6.840000152587891)
Descriptors: MW 377.39, ALogP 5.08, HBA 2, HBD 2, PSA 57.78, QED 0.51
Compound (SMILES): COc1sc2nc(Cl)nc(NCc3ccc(O)cc3)c2c1-c1ccccc1
InChIKey: WKEBZLVNTHVLOX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) co-expressed wih Gal4-alphaII-VP16 transfected in human HepG2 cells incubated for 24 hrs by LiSA assay
Measurement: EC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 397.89, ALogP 5.34, HBA 6, HBD 2, PSA 67.27, QED 0.44
Compound (SMILES): COc1ccc(-c2nc(SCc3ccccc3Cl)[nH]c(=O)c2C#N)cc1OC
InChIKey: QPEYXNFNQNVEQZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using FAM-labeled JQ-1 as fluorescent substrate assessed as inhibition constant incubated for 30 mins by competitive fluorescence polarization method
Measurement: Ki = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 413.89, ALogP 4.27, HBA 6, HBD 1, PSA 88, QED 0.48
Compound (SMILES): COc1cc(F)ccc1-c1cnc2sc(N3CC[C@@H](N)[C@@H](O)C3)nn12
InChIKey: CINWOKNKISYTFR-YPMHNXCESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by Qpatch-clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.42, ALogP 1.5, HBA 8, HBD 2, PSA 88.91, QED 0.73
Compound (SMILES): O=C(c1cccc(Nc2nc(NC3C[C@@H]4CC[C@H]3C4)c3sccc3n2)c1)N1CCC(F)C1
InChIKey: DLOPANRFDKHOEH-KIQAUYDNSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 451.57, ALogP 5.22, HBA 6, HBD 2, PSA 70.15, QED 0.56
Compound (SMILES): C=CCc1cc(CSc2nnc(-c3cccnc3)o2)c(O)c(-c2ccc(O)c(CC=C)c2)c1
InChIKey: KMWDKBAKCDLVGL-UHFFFAOYSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Binding affinity to SARS-CoV-2 spike protein receptor-binding domain assessed as equilibrium dissociation constant by biolayer interferometry assay
Measurement: Kd = 7290 nM (pChEMBL 5.139999866485596)
Descriptors: MW 457.56, ALogP 5.96, HBA 7, HBD 2, PSA 92.27, QED 0.24
Compound (SMILES): CCCCOc1cc(NC(=O)NNc2cc(-c3ccc(OC)cc3)c3cnn(C)c3n2)cc(Cl)n1
InChIKey: RWEXABYPVSSZCF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) by SPR assay
Measurement: Kd = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 495.97, ALogP 5.02, HBA 8, HBD 3, PSA 115.22, QED 0.17
Compound (SMILES): CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: FFUVSZKOCCMGPX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 451.53, ALogP 2.67, HBA 7, HBD 2, PSA 121.88, QED 0.7
Compound (SMILES): O=C(C1CC1)N(Cc1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: QLRMCBOEBNBVTB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes by microbeta scintillation counting method
Measurement: Ki = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 362.52, ALogP 4.13, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): C[C@@H]1CN(c2ccc(-c3n[nH]c4ccc(N5CCCCC5)nc34)cn2)CCN1
InChIKey: UHUOYDBIQUHSIP-OAHLLOKOSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human recombinant N-terminal GST tagged ALK2 (147 to end residues) expressed in baculovirus infected in Sf9 cells assessed as loss of peptide phosphorylation activity using peptide substrate in presence of ATP and measured after 3 hrs by HTRF assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 377.5, ALogP 2.81, HBA 6, HBD 2, PSA 72.97, QED 0.73
Compound (SMILES): Cc1cccc2c(=O)[nH]c(CSc3ncccn3)nc12
InChIKey: ANAUZAZPUGQDNM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal His-tagged full length human PARP2 expressed in Escherichia coli BL21 (DE3) preincubated with 6-a-NAD+ for 5 to 10 mins followed by enzyme addition and measured after 60 mins using NAD+ as substrate byHRP based chemiluminescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 284.34, ALogP 2.31, HBA 5, HBD 1, PSA 71.53, QED 0.59
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CSCc1ccccc1)C(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: YULVSJDNIXOIIR-WUTSAULDSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 1270.65
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3ccnc(O)c3)ccc21
InChIKey: SMISEVHEGZOIBD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 360.4, ALogP 1.66, HBA 6, HBD 3, PSA 127.31, QED 0.65
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@H](/C(F)=C/[C@@H](Cc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C
InChIKey: XDQAVTLDFMIDRL-JSADRACTSA-N
Target: Dipeptidyl peptidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY33
Assay: Inhibition of human DPP3 using Arg-Arg-2-naphthylamide as substrate assessed as reduction in release of 2-naphthylamine preincubated for 10 mins followed by substrate addition and measured for 30 mins by fluorescence based analysis
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 661.82, ALogP 4.5, HBA 5, HBD 5, PSA 157.62, QED 0.17
Compound (SMILES): O=C(CNc1ccc(F)c(Cl)c1)NC1CCCN(c2ncnc3[nH]ccc23)C1
InChIKey: FMKQSAVTFCYGDP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated 30 mins by FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 402.86, ALogP 2.95, HBA 5, HBD 3, PSA 85.94, QED 0.61
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccccc3)c(OC)c2)[C@H]1NC(C)=O
InChIKey: YENUFZKWQXXAKU-WYMJOSIYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 1899 nM (pChEMBL 5.71999979019165)
Descriptors: MW 480.61, ALogP 4.31, HBA 5, HBD 3, PSA 96.89, QED 0.44
Compound (SMILES): CCCCCCCCCCCCCCCc1cccc(OC(C)(C)C(=O)O)c1
InChIKey: SQSAOEAQCNWNBE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 cells by luciferase/beta-galactosidase reporter gene assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 390.61, ALogP 7.56, HBA 2, HBD 1, PSA 46.53, QED 0.28
Compound (SMILES): C[C@H]1CN(Cc2ccc(NC(=O)[C@H]3CC[C@H](Oc4ccc(F)cc4)CC3)cc2)CCN1
InChIKey: PYRSAVVVXYWAJX-LEDOBFOHSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human GPR38 expressed in COS-7 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.55, ALogP 4.2, HBA 4, HBD 2, PSA 53.6, QED 0.73
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O
InChIKey: HWYQNAAXLWWNEB-LHOCDYTQSA-N
Target: Melanoma-associated antigen 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43358
Assay: Inhibition of Eu-W1024 streptavidin-labeled MAGEA4 (unknown origin) expressed in Escherichia coli BL21-(DE3) incubated for 30 to 60 mins by LANCE TR-FRET assay
Measurement: IC50 = 103.1 nM (pChEMBL 6.989999771118164)
Descriptors: MW 1313.46
Compound (SMILES): CC(=O)Nc1ncc(CN2CCCC(C(=O)Nc3ccc(F)cc3)C2)s1
InChIKey: XORLZQSCDLRCNG-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human recombinant OGA pretreated for 20 mins followed by 4-Methylumbelliferyl N-acetyl-(3-D-glucosaminide substrate addition by fluorometer
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 376.46, ALogP 3.09, HBA 5, HBD 2, PSA 74.33, QED 0.84