lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1nn(CC(=O)O)c2cccc(Cl)c12)C(=O)C1CC1
InChIKey: MXCITYBBHNEEFF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 479.89, ALogP 5.22, HBA 4, HBD 1, PSA 75.43, QED 0.5
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1nn(CC(=O)O)c2cccc(F)c12)C(=O)C1CC1
InChIKey: XSBJCXNQJRDCPC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 463.43, ALogP 4.7, HBA 4, HBD 1, PSA 75.43, QED 0.52
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1nn(CC(=O)O)c2cccc(OC)c12)C(=O)C1CC1
InChIKey: CCTWRXSUSUIJSL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 475.47, ALogP 4.57, HBA 5, HBD 1, PSA 84.66, QED 0.52
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1nn(CC(=O)O)c2cccc(C)c12)C(=O)C1CC1
InChIKey: NTGOEBHAFRELKM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 459.47, ALogP 4.87, HBA 4, HBD 1, PSA 75.43, QED 0.55
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1nn(CC(=O)O)c2cccc(C#N)c12)C(=O)C1CC1
InChIKey: PTRUMEZBFVMBQS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 470.45, ALogP 4.44, HBA 5, HBD 1, PSA 99.22, QED 0.55
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1nn(CC(=O)O)c2ccc(Cl)cc12)C(=O)C1CC1
InChIKey: LFQDXYQEUARLEY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 479.89, ALogP 5.22, HBA 4, HBD 1, PSA 75.43, QED 0.5
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1nn(CC(=O)O)c2ccc(C)cc12)C(=O)C1CC1
InChIKey: YIXGPYHEYGDUCW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 459.47, ALogP 4.87, HBA 4, HBD 1, PSA 75.43, QED 0.55
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1nn(CC(=O)O)c2ccc(F)cc12)C(=O)C1CC1
InChIKey: IFZLETSCLIHPJZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 463.43, ALogP 4.7, HBA 4, HBD 1, PSA 75.43, QED 0.52
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1nn(CC(=O)O)c2ccc(Cl)c(F)c12)C(=O)C1CC1
InChIKey: CUPMQTQEACOERL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 497.88, ALogP 5.36, HBA 4, HBD 1, PSA 75.43, QED 0.45
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1nn(CC(=O)O)c2ccc(F)c(Cl)c12)C(=O)C1CC1
InChIKey: QFHOFTBURDUYQH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 497.88, ALogP 5.36, HBA 4, HBD 1, PSA 75.43, QED 0.45
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1nn(CC(=O)O)c2cc(F)ccc12)C(=O)C1CC1
InChIKey: MMVIYYOQFUIZGE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 463.43, ALogP 4.7, HBA 4, HBD 1, PSA 75.43, QED 0.52
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(C)nc21)C(=O)C1CC1
InChIKey: KGBYKYDRYYERIX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 459.47, ALogP 4.74, HBA 4, HBD 1, PSA 75.43, QED 0.55
Compound (SMILES): CCc1ccc2c(CC(=O)O)cn(-c3ccc(C(F)(F)F)cc3CN(CC)C(=O)C3CC3)c2n1
InChIKey: LPIIIXSBOLJYEH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 473.5, ALogP 4.99, HBA 4, HBD 1, PSA 75.43, QED 0.5
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(C3CC3)nc21)C(=O)C1CC1
InChIKey: CFYBGSMHMMNKNW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 485.51, ALogP 5.31, HBA 4, HBD 1, PSA 75.43, QED 0.47
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(C(F)F)nc21)C(=O)C1CC1
InChIKey: SMBKYGLBVOJNGD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 495.45, ALogP 5.37, HBA 4, HBD 1, PSA 75.43, QED 0.43
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(C(F)(F)F)nc21)C(=O)C1CC1
InChIKey: MIRQOMFIRGHWGL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 513.44, ALogP 5.45, HBA 4, HBD 1, PSA 75.43, QED 0.43
Compound (SMILES): O=c1c(O)c(-c2ccccc2F)oc2ccccc12
InChIKey: UCPLVPNECUSJSJ-UHFFFAOYSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMU2R transfected in HEK293 cells after 7 hrs by luciferase reporter gene assay
Measurement: EC50 = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 256.23, ALogP 3.3, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): O=c1c(O)c(-c2cccc(Cl)c2F)oc2ccccc12
InChIKey: VJYUBKKQQNPGAY-UHFFFAOYSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMU2R transfected in HEK293 cells after 7 hrs by luciferase reporter gene assay
Measurement: EC50 = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 290.68, ALogP 3.96, HBA 3, HBD 1, PSA 50.44, QED 0.74
Compound (SMILES): O=c1c(O)c(-c2ccc(Br)cc2F)oc2ccccc12
InChIKey: NZSBISUOYULDTB-UHFFFAOYSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMU2R transfected in HEK293 cells after 7 hrs by luciferase reporter gene assay
Measurement: EC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 335.13, ALogP 4.07, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): O=c1c(O)c(-c2cc(Br)ccc2F)oc2ccccc12
InChIKey: OGIJEXWCHFAYRS-UHFFFAOYSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMU2R transfected in HEK293 cells after 7 hrs by luciferase reporter gene assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 335.13, ALogP 4.07, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): O=c1c(OCCO)c(-c2cc(Br)ccc2F)oc2ccccc12
InChIKey: BETNVZPJTMMQPD-UHFFFAOYSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMU2R transfected in HEK293 cells after 7 hrs by luciferase reporter gene assay
Measurement: EC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 379.18, ALogP 3.73, HBA 4, HBD 1, PSA 59.67, QED 0.75
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1O
InChIKey: FRAOYGZBTRQIIP-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli
UniProt: C3SLB7
Assay: Inhibition of Escherichia coli ATCC 27325 GlmU expressed in Escherichia coli HMS174(DE3) incubated for 15 mins prior to MgCl2 addition measured after 30 mins by malachite green staining-based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 386.41, ALogP 4.34, HBA 6, HBD 3, PSA 96.37, QED 0.47
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(C)nc2cc1O
InChIKey: FTPRXFGKAYDBGZ-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli
UniProt: C3SLB7
Assay: Inhibition of Escherichia coli ATCC 27325 GlmU expressed in Escherichia coli HMS174(DE3) incubated for 15 mins prior to MgCl2 addition measured after 30 mins by malachite green staining-based assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 400.44, ALogP 4.65, HBA 6, HBD 3, PSA 96.37, QED 0.45
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(-c3ccccn3)nc2cc1O
InChIKey: QQSMKRWEIYCFDZ-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli
UniProt: C3SLB7
Assay: Inhibition of Escherichia coli ATCC 27325 GlmU expressed in Escherichia coli HMS174(DE3) incubated for 15 mins prior to MgCl2 addition measured after 30 mins by malachite green staining-based assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 463.5, ALogP 5.4, HBA 7, HBD 3, PSA 109.26, QED 0.31
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(Cc3ccccc3)nc2cc1O
InChIKey: MWYUDSZCUZWZIP-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli
UniProt: C3SLB7
Assay: Inhibition of Escherichia coli ATCC 27325 GlmU expressed in Escherichia coli HMS174(DE3) incubated for 15 mins prior to MgCl2 addition measured after 30 mins by malachite green staining-based assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 476.54, ALogP 5.93, HBA 6, HBD 3, PSA 96.37, QED 0.27
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCO
InChIKey: YBJZSILFXVVNBY-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli
UniProt: C3SLB7
Assay: Inhibition of Escherichia coli ATCC 27325 GlmU expressed in Escherichia coli HMS174(DE3) incubated for 15 mins prior to MgCl2 addition measured after 30 mins by malachite green staining-based assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 430.46, ALogP 4.01, HBA 7, HBD 3, PSA 105.6, QED 0.39
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCC(=O)O
InChIKey: VAJKCEBFUQHYLC-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli
UniProt: C3SLB7
Assay: Inhibition of Escherichia coli ATCC 27325 GlmU expressed in Escherichia coli HMS174(DE3) incubated for 15 mins prior to MgCl2 addition measured after 30 mins by malachite green staining-based assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 444.45, ALogP 4.1, HBA 7, HBD 3, PSA 122.67, QED 0.37
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCC(N)=O
InChIKey: BWBXMAUREFHJBK-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli
UniProt: C3SLB7
Assay: Inhibition of Escherichia coli ATCC 27325 GlmU expressed in Escherichia coli HMS174(DE3) incubated for 15 mins prior to MgCl2 addition measured after 30 mins by malachite green staining-based assay
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 443.46, ALogP 3.5, HBA 7, HBD 3, PSA 128.46, QED 0.38
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(N)nc2cc1O
InChIKey: PHIBSMYTSFICFG-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli
UniProt: C3SLB7
Assay: Inhibition of Escherichia coli ATCC 27325 GlmU expressed in Escherichia coli HMS174(DE3) incubated for 15 mins prior to MgCl2 addition measured after 30 mins by malachite green staining-based assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 401.43, ALogP 3.92, HBA 7, HBD 4, PSA 122.39, QED 0.4
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(Cl)nc2cc1O
InChIKey: XODSTIGSDXILKT-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli
UniProt: C3SLB7
Assay: Inhibition of Escherichia coli ATCC 27325 GlmU expressed in Escherichia coli HMS174(DE3) incubated for 15 mins prior to MgCl2 addition measured after 30 mins by malachite green staining-based assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 420.86, ALogP 4.99, HBA 6, HBD 3, PSA 96.37, QED 0.39
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(NCCc3ccccn3)nc2cc1O
InChIKey: LCHQFTFHRSXLRC-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli
UniProt: C3SLB7
Assay: Inhibition of Escherichia coli ATCC 27325 GlmU expressed in Escherichia coli HMS174(DE3) incubated for 15 mins prior to MgCl2 addition measured after 30 mins by malachite green staining-based assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 506.57, ALogP 5.39, HBA 8, HBD 4, PSA 121.29, QED 0.21
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(NCCCn3ccnc3)nc2cc1O
InChIKey: HYALAJBLJSPKHA-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli
UniProt: C3SLB7
Assay: Inhibition of Escherichia coli ATCC 27325 GlmU expressed in Escherichia coli HMS174(DE3) incubated for 15 mins prior to MgCl2 addition measured after 30 mins by malachite green staining-based assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 509.57, ALogP 5.04, HBA 9, HBD 4, PSA 126.22, QED 0.19
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)ccc1O
InChIKey: NTSFJJIHHGTJMZ-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli
UniProt: C3SLB7
Assay: Inhibition of Escherichia coli ATCC 27325 GlmU expressed in Escherichia coli HMS174(DE3) incubated for 15 mins prior to MgCl2 addition measured after 30 mins by malachite green staining-based assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 363.37, ALogP 3.3, HBA 5, HBD 3, PSA 100.55, QED 0.65
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccccn2)cc1)c1ccc(O)c([N+](=O)[O-])c1
InChIKey: QFXQBOSIGGGQEW-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli
UniProt: C3SLB7
Assay: Inhibition of Escherichia coli ATCC 27325 GlmU expressed in Escherichia coli HMS174(DE3) incubated for 15 mins prior to MgCl2 addition measured after 30 mins by malachite green staining-based assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 378.34, ALogP 3.2, HBA 6, HBD 3, PSA 134.46, QED 0.46
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)ccc1O
InChIKey: UYFFSIZTHSXSLU-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli
UniProt: C3SLB7
Assay: Inhibition of Escherichia coli ATCC 27325 GlmU expressed in Escherichia coli HMS174(DE3) incubated for 15 mins prior to MgCl2 addition measured after 30 mins by malachite green staining-based assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 362.39, ALogP 3.91, HBA 4, HBD 3, PSA 87.66, QED 0.64
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)c(N)cc1O
InChIKey: CKGRPOQFYXSXGV-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli
UniProt: C3SLB7
Assay: Inhibition of Escherichia coli ATCC 27325 GlmU expressed in Escherichia coli HMS174(DE3) incubated for 15 mins prior to MgCl2 addition measured after 30 mins by malachite green staining-based assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 377.4, ALogP 3.49, HBA 5, HBD 4, PSA 113.68, QED 0.51
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)ccc1OCC(=O)O
InChIKey: QSRVAEUKHQBJSC-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli
UniProt: C3SLB7
Assay: Inhibition of Escherichia coli ATCC 27325 GlmU expressed in Escherichia coli HMS174(DE3) incubated for 15 mins prior to MgCl2 addition measured after 30 mins by malachite green staining-based assay
Measurement: IC50 > 67000 nM (pChEMBL 4.173999786376953)
Descriptors: MW 420.42, ALogP 3.66, HBA 5, HBD 3, PSA 113.96, QED 0.51
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)ccc1OCC(N)=O
InChIKey: KXTNTARYXWDVLZ-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli
UniProt: C3SLB7
Assay: Inhibition of Escherichia coli ATCC 27325 GlmU expressed in Escherichia coli HMS174(DE3) incubated for 15 mins prior to MgCl2 addition measured after 30 mins by malachite green staining-based assay
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 419.44, ALogP 3.06, HBA 5, HBD 3, PSA 119.75, QED 0.52
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)cc(-c2c[nH]c(=O)[nH]c2=O)c1O
InChIKey: YUKWRYCQCZPIHC-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli
UniProt: C3SLB7
Assay: Inhibition of Escherichia coli ATCC 27325 GlmU expressed in Escherichia coli HMS174(DE3) incubated for 15 mins prior to MgCl2 addition measured after 30 mins by malachite green staining-based assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 472.46, ALogP 2.95, HBA 6, HBD 5, PSA 153.38, QED 0.29
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)cc(-c2c[nH]c(=O)[nH]c2=O)c1
InChIKey: IDGYBMGDEPAAQL-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli
UniProt: C3SLB7
Assay: Inhibition of Escherichia coli ATCC 27325 GlmU expressed in Escherichia coli HMS174(DE3) incubated for 15 mins prior to MgCl2 addition measured after 30 mins by malachite green staining-based assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 457.45, ALogP 2.64, HBA 6, HBD 4, PSA 146.04, QED 0.35
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccccn2)cc1)c1cccc(-c2c[nH]c(=O)[nH]c2=O)c1
InChIKey: UKKCHLWQDVEFEM-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli
UniProt: C3SLB7
Assay: Inhibition of Escherichia coli ATCC 27325 GlmU expressed in Escherichia coli HMS174(DE3) incubated for 15 mins prior to MgCl2 addition measured after 30 mins by malachite green staining-based assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 427.42, ALogP 2.63, HBA 5, HBD 4, PSA 136.81, QED 0.39
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)cc1-c1c[nH]c(=O)[nH]c1=O
InChIKey: VSFRKGLZMYMIBU-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli
UniProt: C3SLB7
Assay: Inhibition of Escherichia coli ATCC 27325 GlmU expressed in Escherichia coli HMS174(DE3) incubated for 15 mins prior to MgCl2 addition measured after 30 mins by malachite green staining-based assay
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 457.45, ALogP 2.64, HBA 6, HBD 4, PSA 146.04, QED 0.35
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)cc(-c2nn[nH]n2)c1
InChIKey: GFMDSWJKNYRPAP-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli
UniProt: C3SLB7
Assay: Inhibition of Escherichia coli ATCC 27325 GlmU expressed in Escherichia coli HMS174(DE3) incubated for 15 mins prior to MgCl2 addition measured after 30 mins by malachite green staining-based assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 415.41, ALogP 2.77, HBA 7, HBD 3, PSA 134.78, QED 0.44
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)cc(-c2nc(=O)o[nH]2)c1
InChIKey: YCEUYIVXVVJBQX-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli
UniProt: C3SLB7
Assay: Inhibition of Escherichia coli ATCC 27325 GlmU expressed in Escherichia coli HMS174(DE3) incubated for 15 mins prior to MgCl2 addition measured after 30 mins by malachite green staining-based assay
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 431.41, ALogP 2.94, HBA 7, HBD 3, PSA 139.21, QED 0.43
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)cc(N2CCC(=O)NC2=O)c1
InChIKey: QWNVJARHHLZSNV-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli
UniProt: C3SLB7
Assay: Inhibition of Escherichia coli ATCC 27325 GlmU expressed in Escherichia coli HMS174(DE3) incubated for 15 mins prior to MgCl2 addition measured after 30 mins by malachite green staining-based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 459.46, ALogP 3.04, HBA 6, HBD 3, PSA 129.73, QED 0.52
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)cc(-c2cnc(=O)[nH]c2)c1
InChIKey: PPCTVSXAPSLUNU-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli
UniProt: C3SLB7
Assay: Inhibition of Escherichia coli ATCC 27325 GlmU expressed in Escherichia coli HMS174(DE3) incubated for 15 mins prior to MgCl2 addition measured after 30 mins by malachite green staining-based assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 441.45, ALogP 3.35, HBA 6, HBD 3, PSA 126.07, QED 0.42
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)C3CCCCN3)cc2)cc(-c2c[nH]c(=O)[nH]c2=O)c1
InChIKey: QYAZNTGNUDRPNF-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli
UniProt: C3SLB7
Assay: Inhibition of Escherichia coli ATCC 27325 GlmU expressed in Escherichia coli HMS174(DE3) incubated for 15 mins prior to MgCl2 addition measured after 30 mins by malachite green staining-based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 463.49, ALogP 2.07, HBA 6, HBD 5, PSA 145.18, QED 0.38
Compound (SMILES): CCNC(=O)Nc1ccc(NC(=O)c2cc(OC)cc(-c3c[nH]c(=O)[nH]c3=O)c2)cc1
InChIKey: ZDYHHMHXNVBIAM-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli
UniProt: C3SLB7
Assay: Inhibition of Escherichia coli ATCC 27325 GlmU expressed in Escherichia coli HMS174(DE3) incubated for 15 mins prior to MgCl2 addition measured after 30 mins by malachite green staining-based assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 423.43, ALogP 2.13, HBA 5, HBD 5, PSA 145.18, QED 0.41
Compound (SMILES): C/C=C/C(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: JSDVRHDPEXRPCZ-BOWJKBJHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of purified human GST-tagged PTP-1B using p-nitrophenylphosphate as substrate by spectrophotometry
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 524.79, ALogP 8.36, HBA 3, HBD 1, PSA 63.6, QED 0.23
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: ODILEFUCNAPKNZ-ZCKFPKQYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of purified human GST-tagged PTP-1B using p-nitrophenylphosphate as substrate by spectrophotometry
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 586.86, ALogP 9.5, HBA 3, HBD 1, PSA 63.6, QED 0.22
Compound (SMILES): CO[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: CFDOCMGYUBAVED-JBYJGCOVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of purified human GST-tagged PTP-1B using p-nitrophenylphosphate as substrate by spectrophotometry
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 470.74, ALogP 7.89, HBA 2, HBD 1, PSA 46.53, QED 0.42
Compound (SMILES): CCO[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: JJBKRWWJHLKUEK-DFHVBEEKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of purified human GST-tagged PTP-1B using p-nitrophenylphosphate as substrate by spectrophotometry
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 484.77, ALogP 8.28, HBA 2, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): CCCO[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: NJUANFQHCPFMBF-LVNUYWAMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of purified human GST-tagged PTP-1B using p-nitrophenylphosphate as substrate by spectrophotometry
Measurement: IC50 = 36500 nM (pChEMBL 4.440000057220459)
Descriptors: MW 498.79, ALogP 8.67, HBA 2, HBD 1, PSA 46.53, QED 0.39
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(OC)nc21)C(=O)C1CC1
InChIKey: ONUIWIZZQXJOBA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 475.47, ALogP 4.44, HBA 5, HBD 1, PSA 84.66, QED 0.52
Compound (SMILES): CCN(Cc1cc(F)ccc1-n1cc(CC(=O)O)c2cccnc21)C(=O)C1CC1
InChIKey: IRESRZGWHFIUCK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 395.43, ALogP 3.55, HBA 4, HBD 1, PSA 75.43, QED 0.66
Compound (SMILES): CCN(Cc1cc(F)ccc1-n1cc(CC(=O)O)c2ccc(C)nc21)C(=O)C1CC1
InChIKey: UHFGFYZPQRRLAM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 409.46, ALogP 3.86, HBA 4, HBD 1, PSA 75.43, QED 0.64
Compound (SMILES): CCN(Cc1cc(Cl)ccc1-n1cc(CC(=O)O)c2ccc(C)nc21)C(=O)C1CC1
InChIKey: CIRZXUJVLFDBMJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 425.92, ALogP 4.37, HBA 4, HBD 1, PSA 75.43, QED 0.61
Compound (SMILES): CCN(Cc1cc(C)ccc1-n1cc(CC(=O)O)c2ccc(C)nc21)C(=O)C1CC1
InChIKey: GSBHRDKZOLYTPE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 405.5, ALogP 4.03, HBA 4, HBD 1, PSA 75.43, QED 0.64
Compound (SMILES): CCN(Cc1cc(OC(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(C)nc21)C(=O)C1CC1
InChIKey: IFGGUTIIIHQUJY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 475.47, ALogP 4.62, HBA 5, HBD 1, PSA 84.66, QED 0.51
Compound (SMILES): CCN(Cc1cc(S(C)(=O)=O)ccc1-n1cc(CC(=O)O)c2ccc(C)nc21)C(=O)C1CC1
InChIKey: URHVDKJPZIWNNA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 469.56, ALogP 3.12, HBA 6, HBD 1, PSA 109.57, QED 0.54
Compound (SMILES): CCN(Cc1cc(F)ccc1-c1cn(CC(=O)O)c2ccccc12)C(=O)C1CC1
InChIKey: XHSAFCKXDOCODN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 394.45, ALogP 4.29, HBA 3, HBD 1, PSA 62.54, QED 0.65
Compound (SMILES): CCN(Cc1cc(F)ccc1-c1cn(CC(=O)O)c2ccc(C(F)(F)F)cc12)C(=O)C1CC1
InChIKey: SABLZOGPMBJMHI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 462.44, ALogP 5.31, HBA 3, HBD 1, PSA 62.54, QED 0.48
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2ccc(C)nc12)C(=O)C1CC1
InChIKey: XWCKUAHJFCUAHJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 459.47, ALogP 4.87, HBA 4, HBD 1, PSA 75.43, QED 0.55
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2ccc(C(F)(F)F)nc12)C(=O)C1CC1
InChIKey: STKYUESDCUPRRF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 513.44, ALogP 5.58, HBA 4, HBD 1, PSA 75.43, QED 0.42
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(C)cc21)C(=O)C1CC1
InChIKey: SVCPVHQMPURRRU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 458.48, ALogP 5.34, HBA 3, HBD 1, PSA 62.54, QED 0.52
Compound (SMILES): CCN(Cc1ccccc1-n1cc(CC(=O)O)c2ccc(C(F)(F)F)cc21)C(=O)C1CC1
InChIKey: VEOPLKSTFZYVCZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 444.45, ALogP 5.03, HBA 3, HBD 1, PSA 62.54, QED 0.56
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)n2ccc(C)nc12)C(=O)C1CC1
InChIKey: XRKFKTYUYAYRCD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 459.47, ALogP 4.71, HBA 4, HBD 1, PSA 74.91, QED 0.56
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)c2ccc(C)nn12)C(=O)C1CC1
InChIKey: XHJTTWWAKRUTRK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 459.47, ALogP 4.71, HBA 4, HBD 1, PSA 74.91, QED 0.56
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(C)nc21)C(=O)C1CCC1
InChIKey: YGOHIZRIEJMYPG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 473.5, ALogP 5.13, HBA 4, HBD 1, PSA 75.43, QED 0.52
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(C)nc21)C(=O)CC1CC1
InChIKey: ZSPPXRTTYIJKBN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 473.5, ALogP 5.13, HBA 4, HBD 1, PSA 75.43, QED 0.49
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(C)nc21)C(=O)COC
InChIKey: XXVQENOPRYCWLK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 463.46, ALogP 3.97, HBA 5, HBD 1, PSA 84.66, QED 0.55
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(C)nc21)C(=O)Cc1ccccc1
InChIKey: MRPKRCZFAGKADW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 509.53, ALogP 5.57, HBA 4, HBD 1, PSA 75.43, QED 0.34
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(C)nc21)C(=O)c1ccccn1
InChIKey: NKINBLFDMVRKSQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 496.49, ALogP 5.04, HBA 5, HBD 1, PSA 88.32, QED 0.39
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(C)nc21)C(=O)NCc1ccccc1
InChIKey: RIJSNVCZGMHFMG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 524.54, ALogP 5.71, HBA 4, HBD 2, PSA 87.46, QED 0.31
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(C)nc21)C(=O)CN(C)C
InChIKey: YMYWDHUWWIBPRE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 476.5, ALogP 3.89, HBA 5, HBD 1, PSA 78.67, QED 0.53
Compound (SMILES): Cc1ccc2c(CC(=O)O)cn(-c3ccc(C(F)(F)F)cc3CN(C(=O)C3CC3)C(C)C)c2n1
InChIKey: XVAZYAKDBIYJEV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 473.5, ALogP 5.13, HBA 4, HBD 1, PSA 75.43, QED 0.52
Compound (SMILES): Cc1ccc2c(CC(=O)O)cn(-c3ccc(C(F)(F)F)cc3CN(CC3CC3)C(=O)C3CC3)c2n1
InChIKey: XBYTUPOUJAVHQC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 485.51, ALogP 5.13, HBA 4, HBD 1, PSA 75.43, QED 0.48
Compound (SMILES): Cc1ccc2c(CC(=O)O)cn(-c3ccc(C(F)(F)F)cc3CN(CCOc3ccccc3)C(=O)C3CC3)c2n1
InChIKey: SENFTBLAQBTZNO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 551.57, ALogP 5.8, HBA 5, HBD 1, PSA 84.66, QED 0.27
Compound (SMILES): COCCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(C)nc21)C(=O)C1CC1
InChIKey: UERXAEFIKPLUCW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 489.49, ALogP 4.36, HBA 5, HBD 1, PSA 84.66, QED 0.48
Compound (SMILES): Cc1ccc2c(CC(=O)O)cn(-c3ccc(C(F)(F)F)cc3CN(CCO)C(=O)C3CC3)c2n1
InChIKey: PIYWEGFTPZLKMQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 475.47, ALogP 3.71, HBA 5, HBD 2, PSA 95.66, QED 0.52
Compound (SMILES): N#C/C(=C\c1cn(Cc2ccccc2)c2ccccc12)C(=O)Nc1nnc(SCc2ccccc2)s1
InChIKey: RBQWHNOMXFEMIJ-PXLXIMEGSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Binding affinity to Dengue virus 2 NS2B/NS3 protease by SPR assay
Measurement: Kd = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 507.64, ALogP 6.38, HBA 7, HBD 1, PSA 83.6, QED 0.11
Compound (SMILES): N#C/C(=C\c1cn(Cc2ccccc2)c2ccccc12)C(=O)Nc1nnc(C(F)(F)F)s1
InChIKey: CONJDOYMPQAENJ-XNTDXEJSSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Binding affinity to Dengue virus 2 NS2B/NS3 protease by SPR assay
Measurement: Kd = 9270 nM (pChEMBL 5.03000020980835)
Descriptors: MW 453.45, ALogP 5.11, HBA 6, HBD 1, PSA 83.6, QED 0.34
Compound (SMILES): N=C1/C(=C/c2cn(Cc3ccccc3)c3ccccc23)C(=O)N=C2SC(SCc3ccccc3)=NN12
InChIKey: VQKQKOYWKROUCM-HGNJXLJLSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus 2 NS2B/NS3 protease using Bz-Nle-Lys-Arg-Arg-AMC as substrate preincubated for 30 mins before substrate addition by fluorescence assay
Measurement: IC50 = 6090 nM (pChEMBL 5.210000038146973)
Descriptors: MW 507.64, ALogP 6.2, HBA 6, HBD 1, PSA 73.81, QED 0.33
Compound (SMILES): N#C/C(=C\c1cn(Cc2ccccc2)c2ccccc12)C(=O)Nc1nnc(SCc2ccc(F)cc2)s1
InChIKey: PTFATIJCQXMHNP-KGENOOAVSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus 2 NS2B/NS3 protease using Bz-Nle-Lys-Arg-Arg-AMC as substrate preincubated for 30 mins before substrate addition by fluorescence assay
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 525.63, ALogP 6.52, HBA 7, HBD 1, PSA 83.6, QED 0.11
Compound (SMILES): COc1ccc(Cc2nnc(NC(=O)/C(C#N)=C/c3cn(Cc4ccccc4)c4ccccc34)s2)cc1
InChIKey: XPKKGZOTJZGUBX-CJLVFECKSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus 2 NS2B/NS3 protease using Bz-Nle-Lys-Arg-Arg-AMC as substrate preincubated for 30 mins before substrate addition by fluorescence assay
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 505.6, ALogP 5.69, HBA 7, HBD 1, PSA 92.83, QED 0.22
Compound (SMILES): N#C/C(=C\c1cn(Cc2ccccc2F)c2ccccc12)C(=O)Nc1nnc(SCc2ccccc2)s1
InChIKey: BOTZUGMCQOGBDG-KGENOOAVSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus 2 NS2B/NS3 protease using Bz-Nle-Lys-Arg-Arg-AMC as substrate preincubated for 30 mins before substrate addition by fluorescence assay
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 525.63, ALogP 6.52, HBA 7, HBD 1, PSA 83.6, QED 0.11
Compound (SMILES): N#C/C(=C\c1cn(Cc2ccc(F)cc2)c2ccccc12)C(=O)Nc1nnc(SCc2ccccc2)s1
InChIKey: LJBBYGCIPITLFX-KGENOOAVSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Binding affinity to Dengue virus 2 NS2B/NS3 protease by SPR assay
Measurement: Kd = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 525.63, ALogP 6.52, HBA 7, HBD 1, PSA 83.6, QED 0.11
Compound (SMILES): N#C/C(=C\c1cn(Cc2ccccc2C#N)c2ccccc12)C(=O)Nc1nnc(SCc2ccccc2)s1
InChIKey: AMYSOCMRGSKFMH-OEAKJJBVSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus 2 NS2B/NS3 protease using Bz-Nle-Lys-Arg-Arg-AMC as substrate preincubated for 30 mins before substrate addition by fluorescence assay
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 532.65, ALogP 6.25, HBA 8, HBD 1, PSA 107.39, QED 0.11
Compound (SMILES): CC(=O)OC[C@H]1OC(NS(=O)(=O)NO)C=C[C@@H]1OC(C)=O
InChIKey: AABRCNRVOVLRHF-QIIDTADFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human full length CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 324.31, ALogP -1.42, HBA 8, HBD 3, PSA 140.26, QED 0.31
Compound (SMILES): CC(=O)OC[C@H]1OC(NS(=O)(=O)NO)C=C[C@H]1OC(C)=O
InChIKey: AABRCNRVOVLRHF-MGRQHWMJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human full length CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 324.31, ALogP -1.42, HBA 8, HBD 3, PSA 140.26, QED 0.31
Compound (SMILES): CC(=O)O[C@H]1C=CC(NS(=O)(=O)NO)OC1
InChIKey: JKBFCQJZPNHHKY-PKPIPKONSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human full length CA1 by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 252.25, ALogP -1.36, HBA 6, HBD 3, PSA 113.96, QED 0.32
Compound (SMILES): CC(=O)O[C@@H]1C=CC(NS(=O)(=O)NO)OC1
InChIKey: JKBFCQJZPNHHKY-ULUSZKPHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human full length CA1 by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 252.25, ALogP -1.36, HBA 6, HBD 3, PSA 113.96, QED 0.32
Compound (SMILES): CC(=O)O[C@@H]1C=CC(NS(=O)(=O)NO)O[C@H]1C
InChIKey: AFDWFAFWWAVMNU-LSBSRIOGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human full length CA1 by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 266.27, ALogP -0.97, HBA 6, HBD 3, PSA 113.96, QED 0.34
Compound (SMILES): Cc1cc(F)ccc1-n1c(C)nc2ccc(C(=O)c3cnn(C)c3O)cc2c1=O
InChIKey: IGCTZVIYKUHOST-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrophotometry
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 392.39, ALogP 2.81, HBA 7, HBD 1, PSA 90.01, QED 0.54
Compound (SMILES): Cc1ccc(-n2c(C)nc3ccc(C(=O)c4cnn(C)c4O)cc3c2=O)c(Br)c1
InChIKey: QJAOVYKOIVWUNN-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrophotometry
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 453.3, ALogP 3.44, HBA 7, HBD 1, PSA 90.01, QED 0.48
Compound (SMILES): Cc1nc2ccc(C(=O)c3cnn(C)c3O)cc2c(=O)n1-c1ccc(Cl)c(Cl)c1
InChIKey: WTYYYNBKPWZNIY-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrophotometry
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 429.26, ALogP 3.67, HBA 7, HBD 1, PSA 90.01, QED 0.5