lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
InChIKey: UGUVGLVHRPLWRS-ZSOIEALJSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Mus musculus
UniProt: O35491
Assay: Inhibition of mouse recombinant GST-fused CLK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 337.34, ALogP 2.36, HBA 6, HBD 2, PSA 81.18, QED 0.84
Compound (SMILES): O=C1NC(Nc2ccc3c(c2)OCO3)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: QKACFWBQLNCAPU-XGICHPGQSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of mouse recombinant GST-tagged CLK3 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 351.32, ALogP 2.08, HBA 7, HBD 2, PSA 90.41, QED 0.81
Compound (SMILES): O=C1NC(Nc2ccc3c(c2)OCCO3)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: DZVXEFRGRDZOSG-QPEQYQDCSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of mouse recombinant GST-tagged CLK3 using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.35, ALogP 2.13, HBA 7, HBD 2, PSA 90.41, QED 0.79
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: PGPHHJBZEGSUNE-JYRVWZFOSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Mus musculus
UniProt: O54833
Assay: Binding affinity to CSNK2A2 in mouse brain homogenate after 3 hrs by competition affinity chromatographic analysis
Measurement: Kd = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 307.31, ALogP 2.35, HBA 5, HBD 2, PSA 71.95, QED 0.84
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(CCCOc2ccc(F)cc2)CC1
InChIKey: VNSQNNPGGZXQAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 369.44, ALogP 3.57, HBA 4, HBD 1, PSA 50.26, QED 0.68
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc(NC(=O)c3ccccc3)cc2)n1
InChIKey: ZKCAAGFLDZQGRH-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant HDAC5 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.44, ALogP 3.72, HBA 6, HBD 2, PSA 92.18, QED 0.39
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc(C(C)(C)C)cc2)n1
InChIKey: QMAHTCRPGFEJOU-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant HDAC5 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 = 94300 nM (pChEMBL 4.03000020980835)
Descriptors: MW 316.43, ALogP 3.76, HBA 5, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc(Cl)cc2)n1
InChIKey: NGNBFAHURVSCGG-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant HDAC5 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.76, ALogP 3.12, HBA 5, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc(O)cc2)n1
InChIKey: AZEYVCAPARHUDD-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant HDAC5 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.32, ALogP 2.17, HBA 6, HBD 2, PSA 83.31, QED 0.51
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc3c(c2)OCCO3)n1
InChIKey: YOCPSWNLBPSEPL-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant HDAC5 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.35, ALogP 2.24, HBA 7, HBD 1, PSA 81.54, QED 0.53
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc3c(c2)NC(=O)C3)n1
InChIKey: ZNBAASZQROSFAR-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant HDAC5 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.35, ALogP 1.96, HBA 6, HBD 2, PSA 92.18, QED 0.51
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2cccs2)n1
InChIKey: BUJNNVDRDXQSPZ-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant HDAC5 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.35, ALogP 2.53, HBA 6, HBD 1, PSA 63.08, QED 0.52
Compound (SMILES): COC(=O)CSc1nc(C)cc(O)n1
InChIKey: NDOORHZZKWHUSR-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant HDAC5 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.25, ALogP 0.76, HBA 6, HBD 1, PSA 72.31, QED 0.45
Compound (SMILES): CC(=O)CSc1nc(C)cc(O)n1
InChIKey: SVUUYQJCKFMOIW-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant HDAC5 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 198.25, ALogP 1.17, HBA 5, HBD 1, PSA 63.08, QED 0.58
Compound (SMILES): Cc1cc(O)nc(SCC(=O)C(C)(C)C)n1
InChIKey: ILJHWOPYMZRUJN-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant HDAC5 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 240.33, ALogP 2.2, HBA 5, HBD 1, PSA 63.08, QED 0.65
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc(C)cc(O)n1
InChIKey: LDHVRTTYVRCAAV-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant HDAC5 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 = 48600 nM (pChEMBL 4.309999942779541)
Descriptors: MW 270.31, ALogP 1.11, HBA 7, HBD 1, PSA 89.38, QED 0.36
Compound (SMILES): Cc1cc(O)nc(SCC(=O)NCCCCc2ccccc2)n1
InChIKey: VGIVLGHUCVQJCA-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant HDAC5 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.44, ALogP 2.72, HBA 5, HBD 2, PSA 75.11, QED 0.44
Compound (SMILES): Cc1cc(O)nc(SCC(=O)NCCCCCCc2ccccc2)n1
InChIKey: YAGMJQSXXVLPGT-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant HDAC5 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.5, ALogP 3.5, HBA 5, HBD 2, PSA 75.11, QED 0.39
Compound (SMILES): COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: ZLMDMGVNLQHTAU-QMTYFTJSSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer activity after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 619.52, ALogP 9.62, HBA 3, HBD 0, PSA 38.77, QED 0.26
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: FOECKIWHCOYYFL-UHFFFAOYSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity human P2Y4R expressed in human 1321N1 cells assessed as inhibition of UTP-induced [3H]inositol phosphate accumulation after 30 mins by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.51, ALogP 7.36, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): C=CCN1C(=O)N2CC(C)N=C2c2[nH]c(-c3cc(C)nn3C)nc21
InChIKey: OEFLPWOTNGXQME-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity human adenosine A3 receptor expressed in CHO cells assessed as blockade of Cl-IB-MECA-mediated inhibition of forskolin-stimulated [3H]cAMP accumulation after 150 mins by scintillation counter
Measurement: IC50 = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 325.38, ALogP 1.7, HBA 5, HBD 1, PSA 82.41, QED 0.87
Compound (SMILES): C=CCN1C(=O)N2C[C@@H](C)N=C2c2[nH]c(-c3cc(C)nn3C)nc21
InChIKey: OEFLPWOTNGXQME-SNVBAGLBSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity human adenosine A3 receptor expressed in CHO cells assessed as blockade of Cl-IB-MECA-mediated inhibition of forskolin-stimulated [3H]cAMP accumulation after 150 mins by scintillation counter
Measurement: IC50 = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 325.38, ALogP 1.7, HBA 5, HBD 1, PSA 82.41, QED 0.87
Compound (SMILES): C=CCN1C(=O)N2C[C@H](C)N=C2c2[nH]c(-c3cc(C)nn3C)nc21
InChIKey: OEFLPWOTNGXQME-JTQLQIEISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity human adenosine A3 receptor expressed in CHO cells assessed as blockade of Cl-IB-MECA-mediated inhibition of forskolin-stimulated [3H]cAMP accumulation after 150 mins by scintillation counter
Measurement: IC50 = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 325.38, ALogP 1.7, HBA 5, HBD 1, PSA 82.41, QED 0.87
Compound (SMILES): C=CCN1C(=O)N2CC(CC)N=C2c2[nH]c(-c3cc(C)nn3C)nc21
InChIKey: IDCILQLKRDAWDC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity human adenosine A3 receptor expressed in CHO cells assessed as blockade of Cl-IB-MECA-mediated inhibition of forskolin-stimulated [3H]cAMP accumulation after 150 mins by scintillation counter
Measurement: IC50 = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 339.4, ALogP 2.09, HBA 5, HBD 1, PSA 82.41, QED 0.87
Compound (SMILES): CC(C)(N)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(F)c(F)c2)C1
InChIKey: WGKXETUOZHHSRI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP 1A2
Measurement: IC50 > 8900 nM (pChEMBL 5.051000118255615)
Descriptors: MW 429.45, ALogP 3.79, HBA 5, HBD 2, PSA 76.18, QED 0.66
Compound (SMILES): C=CCN1C(=O)N2CC(C)N=C2c2[nH]c(-c3cc(OC)nn3C)nc21
InChIKey: WPTSXIFWKZTXKU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity human adenosine A3 receptor expressed in CHO cells assessed as blockade of Cl-IB-MECA-mediated inhibition of forskolin-stimulated [3H]cAMP accumulation after 150 mins by scintillation counter
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 341.38, ALogP 1.4, HBA 6, HBD 1, PSA 91.64, QED 0.85
Compound (SMILES): C=CCN1C(=O)N2CC(CC)N=C2c2[nH]c(-c3cc(OC)nn3C)nc21
InChIKey: KYWJAQQLSXJDBU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity human adenosine A3 receptor expressed in CHO cells assessed as blockade of Cl-IB-MECA-mediated inhibition of forskolin-stimulated [3H]cAMP accumulation after 150 mins by scintillation counter
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 355.4, ALogP 1.79, HBA 6, HBD 1, PSA 91.64, QED 0.83
Compound (SMILES): C=CCN1C(=O)N2C[C@@H](CC)N=C2c2[nH]c(-c3cc(OC)nn3C)nc21
InChIKey: KYWJAQQLSXJDBU-SNVBAGLBSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity human adenosine A3 receptor expressed in CHO cells assessed as blockade of Cl-IB-MECA-mediated inhibition of forskolin-stimulated [3H]cAMP accumulation after 150 mins by scintillation counter
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 355.4, ALogP 1.79, HBA 6, HBD 1, PSA 91.64, QED 0.83
Compound (SMILES): C=CCN1C(=O)N2C[C@H](CC)N=C2c2[nH]c(-c3cc(OC)nn3C)nc21
InChIKey: KYWJAQQLSXJDBU-JTQLQIEISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity human adenosine A3 receptor expressed in CHO cells assessed as blockade of Cl-IB-MECA-mediated inhibition of forskolin-stimulated [3H]cAMP accumulation after 150 mins by scintillation counter
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 355.4, ALogP 1.79, HBA 6, HBD 1, PSA 91.64, QED 0.83
Compound (SMILES): COc1cc(-c2nc3c([nH]2)C2=NC(C)CN2C(=O)N3Cc2ccccc2)n(C)n1
InChIKey: GUQZGHDGKRREHX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity human adenosine A3 receptor expressed in CHO cells assessed as blockade of Cl-IB-MECA-mediated inhibition of forskolin-stimulated [3H]cAMP accumulation after 150 mins by scintillation counter
Measurement: IC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 391.44, ALogP 2.41, HBA 6, HBD 1, PSA 91.64, QED 0.74
Compound (SMILES): COc1cc(-c2nc3c([nH]2)C2=N[C@H](C)CN2C(=O)N3Cc2ccccc2)n(C)n1
InChIKey: GUQZGHDGKRREHX-GFCCVEGCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity human adenosine A3 receptor expressed in CHO cells assessed as blockade of Cl-IB-MECA-mediated inhibition of forskolin-stimulated [3H]cAMP accumulation after 150 mins by scintillation counter
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 391.44, ALogP 2.41, HBA 6, HBD 1, PSA 91.64, QED 0.74
Compound (SMILES): COc1cc(-c2nc3c([nH]2)C2=N[C@@H](C)CN2C(=O)N3Cc2ccccc2)n(C)n1
InChIKey: GUQZGHDGKRREHX-LBPRGKRZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity human adenosine A3 receptor expressed in CHO cells assessed as blockade of Cl-IB-MECA-mediated inhibition of forskolin-stimulated [3H]cAMP accumulation after 150 mins by scintillation counter
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 391.44, ALogP 2.41, HBA 6, HBD 1, PSA 91.64, QED 0.74
Compound (SMILES): CCC1CN2C(=O)N(Cc3ccccc3)c3nc(-c4cc(OC)nn4C)[nH]c3C2=N1
InChIKey: NREAVSHWXOMIDU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity human adenosine A3 receptor expressed in CHO cells assessed as blockade of Cl-IB-MECA-mediated inhibition of forskolin-stimulated [3H]cAMP accumulation after 150 mins by scintillation counter
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 405.46, ALogP 2.8, HBA 6, HBD 1, PSA 91.64, QED 0.71
Compound (SMILES): COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: MZZLGJHLQGUVPN-HAWMADMCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [S35]-MK-0499 binding to human ERG expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 637.51, ALogP 9.76, HBA 3, HBD 0, PSA 38.77, QED 0.25
Compound (SMILES): C=CCN1C(=O)N2CC(C)N=C2c2[nH]c(-c3cc(OC)no3)nc21
InChIKey: UTHNXMSRQGNVMB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity human adenosine A3 receptor expressed in CHO cells assessed as blockade of Cl-IB-MECA-mediated inhibition of forskolin-stimulated [3H]cAMP accumulation after 150 mins by scintillation counter
Measurement: IC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 328.33, ALogP 1.65, HBA 6, HBD 1, PSA 99.85, QED 0.86
Compound (SMILES): C=CCN1C(=O)N2CC(CC)N=C2c2[nH]c(-c3cc(OC)no3)nc21
InChIKey: ODQVSYSJORWZAV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity human adenosine A3 receptor expressed in CHO cells assessed as blockade of Cl-IB-MECA-mediated inhibition of forskolin-stimulated [3H]cAMP accumulation after 150 mins by scintillation counter
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 342.36, ALogP 2.04, HBA 6, HBD 1, PSA 99.85, QED 0.84
Compound (SMILES): COc1cc(-c2nc3c([nH]2)C2=NC(C)CN2C(=O)N3Cc2ccccc2)on1
InChIKey: TZUCWLTXMJAOCP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity human adenosine A3 receptor expressed in CHO cells assessed as blockade of Cl-IB-MECA-mediated inhibition of forskolin-stimulated [3H]cAMP accumulation after 150 mins by scintillation counter
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 378.39, ALogP 2.66, HBA 6, HBD 1, PSA 99.85, QED 0.75
Compound (SMILES): CCC1CN2C(=O)N(Cc3ccccc3)c3nc(-c4cc(OC)no4)[nH]c3C2=N1
InChIKey: BQKYZCOYBSFRCQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity human adenosine A3 receptor expressed in CHO cells assessed as blockade of Cl-IB-MECA-mediated inhibition of forskolin-stimulated [3H]cAMP accumulation after 150 mins by scintillation counter
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 392.42, ALogP 3.05, HBA 6, HBD 1, PSA 99.85, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)C21CCCC1
InChIKey: WMXJYEDCJIDCNY-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: inhibition of human c-Raf
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 360.46, ALogP 4.32, HBA 2, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): COc1ccc(C[C@H](C)NC[C@H](O)c2cc(O)cc(O)c2)c2ccccc12
InChIKey: MLQLUFQBFMFXJO-QKKBWIMNSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-(R,R')-methoxyfenoterol from human beta2 adrenergic receptor expressed in HEK cells by liquid scintillation counting analysis
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 367.45, ALogP 3.51, HBA 5, HBD 4, PSA 81.95, QED 0.51
Compound (SMILES): CC[C@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: KFRXJKMLZFERKO-KDOFPFPSSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-(R,R')-methoxyfenoterol from human beta2 adrenergic receptor expressed in HEK cells by liquid scintillation counting analysis
Measurement: Ki = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 317.39, ALogP 2.45, HBA 5, HBD 5, PSA 92.95, QED 0.54
Compound (SMILES): CC[C@@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: KFRXJKMLZFERKO-KSSFIOAISA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Mitogenesis inhibition method: To measure beta2-AR mediated inhibition of mitogenesis, HEK-beta2-AR, 1321N1 or U87MG cells were seeded in a 96-well plate at approximately 5,000 cells/well. After 48 hours, the wells were rinsed twice and the medium was replaced with fresh medium containing 10 uL of drug in sterile water. After another 24 hours of incubation at 37° C., 0.25 uCi of [3H]-thymidine was added to each well. The cells were incubated for an additional 2 hours at 37° C., at which point 10 uL of 10x trypsin was added, and the resuspended cells were harvested using a Tomtec 96 harvester through glass fiber filters.
Measurement: IC50 = 17.88 nM (pChEMBL 7.75)
Descriptors: MW 317.39, ALogP 2.45, HBA 5, HBD 5, PSA 92.95, QED 0.54
Compound (SMILES): C[C@H](Cc1ccc2ccccc2c1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: LGUXLVJQUKRZBO-SZNDQCEHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Mitogenesis inhibition method: To measure beta2-AR mediated inhibition of mitogenesis, HEK-beta2-AR, 1321N1 or U87MG cells were seeded in a 96-well plate at approximately 5,000 cells/well. After 48 hours, the wells were rinsed twice and the medium was replaced with fresh medium containing 10 uL of drug in sterile water. After another 24 hours of incubation at 37° C., 0.25 uCi of [3H]-thymidine was added to each well. The cells were incubated for an additional 2 hours at 37° C., at which point 10 uL of 10x trypsin was added, and the resuspended cells were harvested using a Tomtec 96 harvester through glass fiber filters.
Measurement: IC50 = 1.91 nM (pChEMBL 8.720000267028809)
Descriptors: MW 337.42, ALogP 3.51, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@H](O)c2cc(O)cc(O)c2)c2ccccc12
InChIKey: MLQLUFQBFMFXJO-SZNDQCEHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-(R,R')-methoxyfenoterol from human beta2 adrenergic receptor expressed in HEK cells by liquid scintillation counting analysis
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 367.45, ALogP 3.51, HBA 5, HBD 4, PSA 81.95, QED 0.51
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc(O)c(F)c1
InChIKey: HLRQXZBFIYYNOH-INIZCTEOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human 13D3/Huh7 cells assessed as induction of tyrosine aminotransferase activity after 24 hrs
Measurement: EC50 = 131.8 nM (pChEMBL 6.880000114440918)
Descriptors: MW 371.44, ALogP 4.18, HBA 5, HBD 2, PSA 75.11, QED 0.71
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc(O)c(Br)c1
InChIKey: QQKBWCGBYVCTHF-INIZCTEOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human 13D3/Huh7 cells assessed as induction of tyrosine aminotransferase activity after 24 hrs
Measurement: EC50 = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 432.34, ALogP 4.8, HBA 5, HBD 2, PSA 75.11, QED 0.61
Compound (SMILES): Cc1cc([C@H](c2ccccc2)C(C)(C)C(=O)Nc2nncs2)ccc1O
InChIKey: CUNSDNZRZMUTPA-KRWDZBQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human 13D3/Huh7 cells assessed as induction of tyrosine aminotransferase activity after 24 hrs
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 367.47, ALogP 4.35, HBA 5, HBD 2, PSA 75.11, QED 0.7
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@H]1c2ccccc2Oc2cc(O)ccc21
InChIKey: WFESRNFSHAPECN-KRWDZBQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human 13D3/Huh7 cells assessed as induction of tyrosine aminotransferase activity after 24 hrs
Measurement: EC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 366.44, ALogP 4.75, HBA 5, HBD 2, PSA 71.45, QED 0.7
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2cc(O)ccc21
InChIKey: ZSMCHXGGQCKXMY-INIZCTEOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human 13D3/Huh7 cells assessed as induction of tyrosine aminotransferase activity after 24 hrs
Measurement: EC50 = 91.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 367.43, ALogP 4.15, HBA 6, HBD 2, PSA 84.34, QED 0.73
Compound (SMILES): CC(=O)c1cc([C@H](c2ccccc2)C(C)(C)C(=O)Nc2nccs2)ccc1O
InChIKey: SLUCUUURIXFPNS-IBGZPJMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human 13D3/Huh7 cells assessed as induction of tyrosine aminotransferase activity after 24 hrs
Measurement: EC50 = 2325 nM (pChEMBL 5.630000114440918)
Descriptors: MW 394.5, ALogP 4.85, HBA 5, HBD 2, PSA 79.29, QED 0.59
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc(O)cc1
InChIKey: BETRLAMNDBJTLO-INIZCTEOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human 13D3/Huh7 cells assessed as induction of tyrosine aminotransferase activity after 24 hrs
Measurement: EC50 = 748.5 nM (pChEMBL 6.130000114440918)
Descriptors: MW 353.45, ALogP 4.04, HBA 5, HBD 2, PSA 75.11, QED 0.73
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc(O)c(C#N)c1
InChIKey: FDXWONUERKJVPB-SFHVURJKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human 13D3/Huh7 cells assessed as induction of tyrosine aminotransferase activity after 24 hrs
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 377.47, ALogP 4.52, HBA 5, HBD 2, PSA 86.01, QED 0.68
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc(O)c(Br)c1
InChIKey: ZTKAFVSUBJCXFM-KRWDZBQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human 13D3/Huh7 cells assessed as induction of tyrosine aminotransferase activity after 24 hrs
Measurement: EC50 = 142.2 nM (pChEMBL 6.849999904632568)
Descriptors: MW 431.36, ALogP 5.41, HBA 4, HBD 2, PSA 62.22, QED 0.57
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@H](c1ccccc1)c1ccc(O)c(F)c1
InChIKey: PCJNAMBTUJABGN-QGZVFWFLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human 13D3/Huh7 cells assessed as induction of tyrosine aminotransferase activity after 24 hrs
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 370.45, ALogP 4.78, HBA 4, HBD 2, PSA 62.22, QED 0.68
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc(O)c(F)c1
InChIKey: PCJNAMBTUJABGN-KRWDZBQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human 13D3/Huh7 cells assessed as induction of tyrosine aminotransferase activity after 24 hrs
Measurement: EC50 = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 370.45, ALogP 4.78, HBA 4, HBD 2, PSA 62.22, QED 0.68
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccc(O)c(F)c1
InChIKey: PCJNAMBTUJABGN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human 13D3/Huh7 cells assessed as induction of tyrosine aminotransferase activity after 24 hrs
Measurement: EC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 370.45, ALogP 4.78, HBA 4, HBD 2, PSA 62.22, QED 0.68
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc(O)cc1
InChIKey: BEOADSCNJSAOSW-KRWDZBQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human 13D3/Huh7 cells assessed as induction of tyrosine aminotransferase activity after 24 hrs
Measurement: EC50 = 250.7 nM (pChEMBL 6.599999904632568)
Descriptors: MW 352.46, ALogP 4.65, HBA 4, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccc(O)cc1
InChIKey: BEOADSCNJSAOSW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human 13D3/Huh7 cells assessed as induction of tyrosine aminotransferase activity after 24 hrs
Measurement: EC50 = 2579 nM (pChEMBL 5.590000152587891)
Descriptors: MW 352.46, ALogP 4.65, HBA 4, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCOCC1
InChIKey: XQXSQQVRMVVPJW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 377.42, ALogP 2.31, HBA 6, HBD 2, PSA 101.93, QED 0.61
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3cccc(Cl)c3)cc2)CCOCC1
InChIKey: KOPIIXVBCHXDHO-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 411.86, ALogP 2.96, HBA 6, HBD 2, PSA 101.93, QED 0.58
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIKey: HBYRXCFAHCMHAA-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 411.86, ALogP 2.96, HBA 6, HBD 2, PSA 101.93, QED 0.58
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(Cl)c(Cl)c3)cc2)CCOCC1
InChIKey: RDFQXFRQTOWZEQ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 446.31, ALogP 3.61, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(O)cc3)cc2)CCOCC1
InChIKey: PKAAOTCIUWGSDS-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 expressed in human HT-1080 cells assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 393.42, ALogP 2.01, HBA 7, HBD 3, PSA 122.16, QED 0.52
Compound (SMILES): CC(C)Oc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIKey: NUTUARVYQWFZAA-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 expressed in human HT-1080 cells assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 435.5, ALogP 3.09, HBA 7, HBD 2, PSA 111.16, QED 0.51
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(-c4ccccc4)cc3)cc2)CCOCC1
InChIKey: SPEYRVQKGFNUCY-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 453.52, ALogP 3.97, HBA 6, HBD 2, PSA 101.93, QED 0.43
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3cccc(C(F)(F)F)c3)cc2)CCOCC1
InChIKey: VFDSDRZNXLFCFF-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 55.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 445.42, ALogP 3.33, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCOCC1
InChIKey: QLTNWLFWQKKDEO-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 461.41, ALogP 3.21, HBA 7, HBD 2, PSA 111.16, QED 0.5
Compound (SMILES): CSc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIKey: UZMULMICABXSNQ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 expressed in human HT-1080 cells assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 423.51, ALogP 3.03, HBA 7, HBD 2, PSA 101.93, QED 0.42
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(SC(F)(F)F)cc3)cc2)CCOCC1
InChIKey: PGEMRSCSFPLCBF-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 477.48, ALogP 3.92, HBA 7, HBD 2, PSA 101.93, QED 0.37
Compound (SMILES): C#CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC)cc3)cc2)CC1
InChIKey: GXZSIAVJNPWNMR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 444.51, ALogP 2.23, HBA 7, HBD 2, PSA 105.17, QED 0.38
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(Cc4ccccn4)CC3)cc2)cc1
InChIKey: QJNGNVJSSUXWBO-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 497.57, ALogP 3.2, HBA 8, HBD 2, PSA 118.06, QED 0.36
Compound (SMILES): O=c1cc(Cn2c(C3CCC3)nc3nccnc32)c2cccc(F)c2[nH]1
InChIKey: FZXSJELFSORMFQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.37, ALogP 3.12, HBA 5, HBD 1, PSA 76.46, QED 0.62
Compound (SMILES): O=c1cc(Cn2c(C3CC(F)(F)C3)nc3nccnc32)c2cccc(F)c2[nH]1
InChIKey: ARLMOCASJYQODY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 385.35, ALogP 3.37, HBA 5, HBD 1, PSA 76.46, QED 0.59
Compound (SMILES): O=C(NC1CC1)c1cn(-c2cccc(-c3ccc(C4CC4C(=O)O)cc3)c2)c2ncccc2c1=O
InChIKey: SFPJVJIEXHMQRQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 465.51, ALogP 4.13, HBA 5, HBD 2, PSA 101.29, QED 0.45
Compound (SMILES): O=C(NC1CC1)c1cn(-c2cccc(-c3ccc([C@@H]4C[C@H]4C(=O)O)c(F)c3)c2)c2ncccc2c1=O
InChIKey: PSYPBAHXIIVDCJ-FCHUYYIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.5, ALogP 4.27, HBA 5, HBD 2, PSA 101.29, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CO
InChIKey: KVLFRAWTRWDEDF-IRXDYDNUSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 465.55, ALogP 2.64, HBA 9, HBD 1, PSA 93.07, QED 0.61
Compound (SMILES): O=C(NO)c1cnc(N2C[C@@H]3[C@H](C2)[C@H]3NCc2ccc(Cl)cc2)nc1
InChIKey: AQIOMPMNFDEIJO-FICVDOATSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluor de Lys as substrate by fluorometric analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 359.82, ALogP 1.47, HBA 6, HBD 3, PSA 90.38, QED 0.55
Compound (SMILES): O=C(NO)c1cnc(N2C[C@@H]3[C@H](C2)[C@H]3NCc2ccc3cc(F)ccc3n2)nc1
InChIKey: QRGHOAATPOLDPF-VQFNDLOPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluor de Lys as substrate by fluorometric analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 394.41, ALogP 1.51, HBA 7, HBD 3, PSA 103.27, QED 0.45
Compound (SMILES): Cc1nc(-c2ccc(F)cc2F)n(C)c1CC(=O)NCc1ccc(F)cc1Cl.Cl
InChIKey: PTCZOYHYJOCZIS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyflourescein as a substrate
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 407.82, ALogP 4.33, HBA 3, HBD 1, PSA 46.92, QED 0.68
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCN(Cc2cccnc2)CC1
InChIKey: JATUSZYMCBLDQS-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human MMP7 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.54, ALogP 4.09, HBA 8, HBD 2, PSA 118.06, QED 0.32
Compound (SMILES): CCOCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIKey: OTKHAYOLIGHFRB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 expressed in human HT-1080 cells assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 532.54, ALogP 3.53, HBA 8, HBD 2, PSA 114.4, QED 0.27
Compound (SMILES): CC(=O)N1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIKey: QDGVTWBFTFHWOG-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 502.47, ALogP 3.04, HBA 7, HBD 2, PSA 122.24, QED 0.46
Compound (SMILES): C#CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIKey: WVUXCTUJEGJKKV-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 expressed in human HT-1080 cells assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 498.48, ALogP 3.12, HBA 7, HBD 2, PSA 105.17, QED 0.34
Compound (SMILES): CN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIKey: QURZZKPWFKUXBF-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 expressed in human HT-1080 cells assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.46, ALogP 3.12, HBA 7, HBD 2, PSA 105.17, QED 0.49
Compound (SMILES): CC(C)N1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIKey: HYIVZTPHVNIXFU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 502.51, ALogP 3.9, HBA 7, HBD 2, PSA 105.17, QED 0.44
Compound (SMILES): CCOc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(C4CC4)CC3)cc2)cc1
InChIKey: ASZIRMQBBYBMMU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 460.55, ALogP 3.15, HBA 7, HBD 2, PSA 105.17, QED 0.46
Compound (SMILES): C#CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(C(C)C)cc3)cc2)CC1
InChIKey: SIEIWCDBNIGNIG-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 456.56, ALogP 3.35, HBA 6, HBD 2, PSA 95.94, QED 0.38
Compound (SMILES): CC(C)c1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(C(C)C)CC3)cc2)cc1
InChIKey: SXSIQUOYBXOPSS-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 460.6, ALogP 4.12, HBA 6, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): CC(C)Oc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(C4CC4)CC3)cc2)cc1
InChIKey: SFEPJGMZSMIONR-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 expressed in human HT-1080 cells assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 474.58, ALogP 3.54, HBA 7, HBD 2, PSA 105.17, QED 0.45
Compound (SMILES): C#CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(S(C)(=O)=O)cc3)cc2)CC1
InChIKey: JNCKLKQBIMZPBF-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 expressed in human HT-1080 cells assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.58, ALogP 1.63, HBA 8, HBD 2, PSA 130.08, QED 0.34
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc4c(c3)OCO4)cc2)CCNCC1
InChIKey: SYYRIPAKWJBIOW-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 420.44, ALogP 1.61, HBA 8, HBD 3, PSA 123.19, QED 0.49
Compound (SMILES): C#CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc4c(c3)OCO4)cc2)CC1
InChIKey: LMIHEFSBOIGKDH-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 458.49, ALogP 1.95, HBA 8, HBD 2, PSA 114.4, QED 0.38
Compound (SMILES): COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc4c(c3)OCO4)cc2)CC1
InChIKey: BDONYXHHXNTUSW-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 478.52, ALogP 1.97, HBA 9, HBD 2, PSA 123.63, QED 0.43
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc4c(c3)OCO4)cc2)CCN(C2CC2)CC1
InChIKey: ZHIRJJYNGRGHQQ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 expressed in human HT-1080 cells assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 460.51, ALogP 2.48, HBA 8, HBD 2, PSA 114.4, QED 0.5
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc4c(c3)OCCO4)cc2)CCN(C2CC2)CC1
InChIKey: XFBRPTYLOIFAQR-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 474.54, ALogP 2.53, HBA 8, HBD 2, PSA 114.4, QED 0.48
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CCN(C2CC2)CC1
InChIKey: AOPZFYOXZYZEAC-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human MMP7 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.5, ALogP 3.77, HBA 6, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CCNCC1
InChIKey: DZCGIZPIPKWUIX-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 64.7 nM (pChEMBL 7.190000057220459)
Descriptors: MW 444.43, ALogP 2.9, HBA 6, HBD 3, PSA 104.73, QED 0.48
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CCN(CCN2CCOCC2)CC1
InChIKey: VMWGPLRCSWOQJR-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 expressed in human HT-1080 cells assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 557.59, ALogP 2.94, HBA 8, HBD 2, PSA 108.41, QED 0.38
Compound (SMILES): CC(C)N1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIKey: LTCNKRUYOJZZJO-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 486.51, ALogP 4.02, HBA 6, HBD 2, PSA 95.94, QED 0.47
Compound (SMILES): CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIKey: JKRVXAWKSWVVCV-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 472.49, ALogP 3.63, HBA 6, HBD 2, PSA 95.94, QED 0.49
Compound (SMILES): COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(SC(F)(F)F)cc3)cc2)CC1
InChIKey: ORSWNUGKUNQTLF-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human MMP7 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 534.58, ALogP 3.85, HBA 8, HBD 2, PSA 105.17, QED 0.28
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCNCC1
InChIKey: LCYYUMHWMVOGPC-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 460.43, ALogP 2.78, HBA 7, HBD 3, PSA 113.96, QED 0.45
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCN(C2CC2)CC1
InChIKey: NBRBWZJMBITNBC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 500.5, ALogP 3.65, HBA 7, HBD 2, PSA 105.17, QED 0.44
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCN(Cc2ccccn2)CC1
InChIKey: IXVDOEAUVAJHER-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human MMP7 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.54, ALogP 4.09, HBA 8, HBD 2, PSA 118.06, QED 0.32