lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(C2CCOCC2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIKey: BAGFXTJEUJWPHL-LEIRQVFBSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a L31V mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 890.05, ALogP 7.49, HBA 11, HBD 4, PSA 198.03, QED 0.1
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(C2CCC(F)(F)CC2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIKey: YMUPEBMOZZJFMA-LEIRQVFBSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a L31V mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 924.06, ALogP 8.89, HBA 10, HBD 4, PSA 188.8, QED 0.1
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(C2CCC4(CC2)CC4)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIKey: NDPGCXHNKBEWGE-NPTDXBJXSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a L31V mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 914.12, ALogP 9.04, HBA 10, HBD 4, PSA 188.8, QED 0.1
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(CC(C)C)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIKey: GAUUIJCYAMBPQH-ZLRJGBHPSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a L31V mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 862.04, ALogP 8.11, HBA 10, HBD 4, PSA 188.8, QED 0.1
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(CC(C)(C)C)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIKey: RZGDHHCGMOLIJD-ZLRJGBHPSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a L31V mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 876.07, ALogP 8.5, HBA 10, HBD 4, PSA 188.8, QED 0.1
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(CC2CC2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIKey: OULXSYATJCDLKS-ZLRJGBHPSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a L31V mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 860.03, ALogP 7.87, HBA 10, HBD 4, PSA 188.8, QED 0.1
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(CC2CCCCC2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIKey: BWIDBJZHNXZZRR-SKFDGZKZSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a L31V mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 902.11, ALogP 9.04, HBA 10, HBD 4, PSA 188.8, QED 0.09
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(C2CC2C)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIKey: QMWHDHATHSZAOV-MDHUNEKDSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a L31V mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 878.02, ALogP 7.86, HBA 10, HBD 4, PSA 188.8, QED 0.1
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(C2CC2C#N)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIKey: AUOIUPIMBMLOIR-DCTIZDGDSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a L31V mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 889, ALogP 7.37, HBA 11, HBD 4, PSA 212.59, QED 0.1
Compound (SMILES): COCC1CC1C1Oc2cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc(F)c2-c2cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3n21
InChIKey: NPMMJCGMZQERJW-JYUYELIWSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a L31V mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 908.04, ALogP 7.49, HBA 11, HBD 4, PSA 198.03, QED 0.09
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC([C@H]2C[C@@H]2c2ccccc2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIKey: PAYKQBIPPSKPSN-LCSZIOFPSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a L31V mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 940.09, ALogP 9.01, HBA 10, HBD 4, PSA 188.8, QED 0.09
Compound (SMILES): CNC(=O)C1CC1C1Oc2cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc(F)c2-c2cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3n21
InChIKey: SJIFODAOGYTAOQ-UKTBWCNUSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a L31V mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 921.04, ALogP 6.59, HBA 11, HBD 5, PSA 217.9, QED 0.09
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(C2CC2C(=O)N(C)C)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
InChIKey: KGARVSUMMARZRE-FGEZHBOESA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a L31V mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 935.07, ALogP 6.93, HBA 11, HBD 4, PSA 209.11, QED 0.1
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C3(CCC3)Oc3cc(-c4cnc([C@@H]5C[C@@H](F)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc(F)c3-2)[nH]1)C(C)C
InChIKey: MCPQISFWVIDUMA-LTDGQNSRSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a L31V mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 881.98, ALogP 7.49, HBA 10, HBD 4, PSA 188.8, QED 0.11
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C3(CCCC3)Oc3cc(-c4cnc([C@@H]5C[C@@H](F)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc(F)c3-2)[nH]1)C(C)C
InChIKey: LOIPKGBABHHJCR-QCRJAOSZSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a L31V mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 896.01, ALogP 7.88, HBA 10, HBD 4, PSA 188.8, QED 0.11
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C3(CCCCC3)Oc3cc(-c4cnc([C@@H]5C[C@@H](F)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc(F)c3-2)[nH]1)C(C)C
InChIKey: UCHAMADXSUGEDR-WMGVODONSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a L31V mutant assessed as replicon RNA levels by real time PCR based cell based assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 910.04, ALogP 8.27, HBA 10, HBD 4, PSA 188.8, QED 0.11
Compound (SMILES): N=C(N)c1ccc(NC(=O)C(=O)Nc2ccc(C(=N)N)cc2)cc1
InChIKey: DOQCDEYHJCYWQO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Cbz-Gly-Gly-Arg-AMC as substrate after 20 mins by fluorimetric analysis
Measurement: Ki = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.34, ALogP 0.83, HBA 4, HBD 6, PSA 157.94, QED 0.28
Compound (SMILES): CN(C)CCOc1ccc(N2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1
InChIKey: AHSLSUWOGCWHAY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine receptor A2a in rat brain striatal membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 398.47, ALogP 0.92, HBA 9, HBD 0, PSA 77.53, QED 0.64
Compound (SMILES): CCN(CC)CCOc1ccc(N2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1
InChIKey: BVGKZIKISRDYKC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine receptor A2a in rat brain striatal membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 426.52, ALogP 1.7, HBA 9, HBD 0, PSA 77.53, QED 0.57
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN3CCCC3)cc2)n(C)c1=O
InChIKey: WHRYIORRSXRLRT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine receptor A2a in rat brain striatal membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 424.51, ALogP 1.45, HBA 9, HBD 0, PSA 77.53, QED 0.62
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN3CCCCC3)cc2)n(C)c1=O
InChIKey: HWDSFNSNLKEEEF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine receptor A2a in rat brain striatal membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 438.53, ALogP 1.84, HBA 9, HBD 0, PSA 77.53, QED 0.61
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN3CCOCC3)cc2)n(C)c1=O
InChIKey: RAKZOIISKGWPNQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine receptor A2a in rat brain striatal membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 440.5, ALogP 0.69, HBA 10, HBD 0, PSA 86.76, QED 0.58
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN(C)C)cc2)n(CC)c1=O
InChIKey: VPRSOVYIPNSJNZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine receptor A2a in rat brain striatal membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 426.52, ALogP 1.88, HBA 9, HBD 0, PSA 77.53, QED 0.57
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3c2ccc(O)cc2)n(CCC)c1=O
InChIKey: RXNRMBNHEWCTIY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine receptor A2a in rat brain striatal membranes
Measurement: Ki = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 383.45, ALogP 2.43, HBA 8, HBD 1, PSA 85.29, QED 0.73
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN(C)C)cc2)n(CCC)c1=O
InChIKey: VWYYYCIWTDPFEN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine receptor A2a in rat brain striatal membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 454.58, ALogP 2.66, HBA 9, HBD 0, PSA 77.53, QED 0.49
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN(CC)CC)cc2)n(CCC)c1=O
InChIKey: FNYFMYPRZYFSEL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine receptor A2a in rat brain striatal membranes
Measurement: Ki = 1790 nM (pChEMBL 5.75)
Descriptors: MW 482.63, ALogP 3.44, HBA 9, HBD 0, PSA 77.53, QED 0.42
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN3CCCC3)cc2)n(CCC)c1=O
InChIKey: ABDRPDMPTGJLDQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine receptor A2a in rat brain striatal membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 480.61, ALogP 3.2, HBA 9, HBD 0, PSA 77.53, QED 0.47
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN3CCCCC3)cc2)n(CCC)c1=O
InChIKey: FGXPPVIEWVERJB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine receptor A2a in rat brain striatal membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 494.64, ALogP 3.59, HBA 9, HBD 0, PSA 77.53, QED 0.45
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN3CCOCC3)cc2)n(CCC)c1=O
InChIKey: OYGPUIMLOIWWKH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine receptor A2a in rat brain striatal membranes
Measurement: Ki = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 496.61, ALogP 2.43, HBA 10, HBD 0, PSA 86.76, QED 0.45
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(O)cc2)n(CCCC)c1=O
InChIKey: UXWMLNFJBHUBNO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine receptor A2a in rat brain striatal membranes
Measurement: Ki = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 411.51, ALogP 3.21, HBA 8, HBD 1, PSA 85.29, QED 0.65
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN(C)C)cc2)n(CCCC)c1=O
InChIKey: KKTVRWXNIYLETN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine receptor A2a in rat brain striatal membranes
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 482.63, ALogP 3.44, HBA 9, HBD 0, PSA 77.53, QED 0.42
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN(CC)CC)cc2)n(CCCC)c1=O
InChIKey: JSUVPCPAVPGBBK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine receptor A2a in rat brain striatal membranes
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 510.68, ALogP 4.22, HBA 9, HBD 0, PSA 77.53, QED 0.34
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN3CCCC3)cc2)n(CCCC)c1=O
InChIKey: ZYNZMEVLODMRNO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine receptor A2a in rat brain striatal membranes
Measurement: Ki = 989 nM (pChEMBL 6)
Descriptors: MW 508.67, ALogP 3.98, HBA 9, HBD 0, PSA 77.53, QED 0.39
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN3CCCCC3)cc2)n(CCCC)c1=O
InChIKey: DJMAOAZZXABOFN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine receptor A2a in rat brain striatal membranes
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 522.69, ALogP 4.37, HBA 9, HBD 0, PSA 77.53, QED 0.37
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN3CCOCC3)cc2)n(CCCC)c1=O
InChIKey: CDKYTLOXNOARBY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine receptor A2a in rat brain striatal membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 524.67, ALogP 3.21, HBA 10, HBD 0, PSA 86.76, QED 0.38
Compound (SMILES): CN(C)CCOc1ccc(CCN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1
InChIKey: JKDVZKVTGDCWPU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine receptor A2a in rat brain striatal membranes
Measurement: Ki = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 426.52, ALogP 0.83, HBA 9, HBD 0, PSA 77.53, QED 0.56
Compound (SMILES): CCN(CC)CCOc1ccc(CCN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1
InChIKey: LKZCACKRMPMZHI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine receptor A2a in rat brain striatal membranes
Measurement: Ki = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 454.58, ALogP 1.61, HBA 9, HBD 0, PSA 77.53, QED 0.49
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCCN3CCCC3)cc2)n(C)c1=O
InChIKey: YZUNMCDJGDQNBM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine receptor A2a in rat brain striatal membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 452.56, ALogP 1.36, HBA 9, HBD 0, PSA 77.53, QED 0.54
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCCN3CCCCC3)cc2)n(C)c1=O
InChIKey: UBSXEYDFFLRVLV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine receptor A2a in rat brain striatal membranes
Measurement: Ki = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 466.59, ALogP 1.75, HBA 9, HBD 0, PSA 77.53, QED 0.53
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCCN3CCOCC3)cc2)n(C)c1=O
InChIKey: LFSKETIRSPWSCK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine receptor A2a in rat brain striatal membranes
Measurement: Ki = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 468.56, ALogP 0.6, HBA 10, HBD 0, PSA 86.76, QED 0.5
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(O)cc2)n(CC)c1=O
InChIKey: ZHLYQXBGJXSGGA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine receptor A2a in rat brain striatal membranes
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 383.45, ALogP 1.56, HBA 8, HBD 1, PSA 85.29, QED 0.72
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCCN3CCOCC3)cc2)n(CC)c1=O
InChIKey: OINNQZSFRCVAAR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine receptor A2a in rat brain striatal membranes
Measurement: Ki = 859 nM (pChEMBL 6.070000171661377)
Descriptors: MW 496.61, ALogP 1.56, HBA 10, HBD 0, PSA 86.76, QED 0.44
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(O)cc2)n(CCC)c1=O
InChIKey: ZIDPBCDCDVIDRH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine receptor A2a in rat brain striatal membranes
Measurement: Ki = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 411.51, ALogP 2.34, HBA 8, HBD 1, PSA 85.29, QED 0.65
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCCN(CC)CC)cc2)n(CCC)c1=O
InChIKey: BOIXVSBQJYQUBQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine receptor A2a in rat brain striatal membranes
Measurement: Ki = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 510.68, ALogP 3.35, HBA 9, HBD 0, PSA 77.53, QED 0.35
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCCN3CCOCC3)cc2)n(CCC)c1=O
InChIKey: YWNZAPOYHSBXAE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine receptor A2a in rat brain striatal membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 524.67, ALogP 2.34, HBA 10, HBD 0, PSA 86.76, QED 0.38
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(O)cc2)n(CCCC)c1=O
InChIKey: ATEZNJKGGIGILM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine receptor A2a in rat brain striatal membranes
Measurement: Ki = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 439.56, ALogP 3.12, HBA 8, HBD 1, PSA 85.29, QED 0.55
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCCN(CC)CC)cc2)n(CCCC)c1=O
InChIKey: PCGDFXCJWKWRNP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine receptor A2a in rat brain striatal membranes
Measurement: Ki = 566 nM (pChEMBL 6.25)
Descriptors: MW 538.74, ALogP 4.13, HBA 9, HBD 0, PSA 77.53, QED 0.29
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCCN3CCOCC3)cc2)n(CCCC)c1=O
InChIKey: CDLMXVINGGJMMH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine receptor A2a in rat brain striatal membranes
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 552.72, ALogP 3.12, HBA 10, HBD 0, PSA 86.76, QED 0.32
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCc2ccc(O)cc2)C3)n(C)c1=O
InChIKey: ZJERWSOGIMARLB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine receptor A2a in rat brain striatal membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.4, ALogP 0.2, HBA 8, HBD 1, PSA 85.29, QED 0.73
Compound (SMILES): CN(C)CCOc1ccc(CCN2CCn3c(nc4c3c(=O)n(C)c(=O)n4C)C2)cc1
InChIKey: LBVUBDZTRAQKDJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine receptor A2a in rat brain striatal membranes
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 426.52, ALogP 0.43, HBA 9, HBD 0, PSA 77.53, QED 0.55
Compound (SMILES): CCN(CC)CCOc1ccc(CCN2CCn3c(nc4c3c(=O)n(C)c(=O)n4C)C2)cc1
InChIKey: XUFLIVVUGPRULF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine receptor A2a in rat brain striatal membranes
Measurement: Ki = 7850 nM (pChEMBL 5.110000133514404)
Descriptors: MW 454.58, ALogP 1.21, HBA 9, HBD 0, PSA 77.53, QED 0.48
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCc2ccc(OCCN4CCCCC4)cc2)C3)n(C)c1=O
InChIKey: XDOOKMXWXIJKMA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine receptor A2a in rat brain striatal membranes
Measurement: Ki = 5640 nM (pChEMBL 5.25)
Descriptors: MW 466.59, ALogP 1.36, HBA 9, HBD 0, PSA 77.53, QED 0.52
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCc2ccc(OCCN4CCOCC4)cc2)C3)n(C)c1=O
InChIKey: YDZJDLRQIXJMIR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine receptor A2a in rat brain striatal membranes
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 468.56, ALogP 0.2, HBA 10, HBD 0, PSA 86.76, QED 0.49
Compound (SMILES): COc1c(OC)c(OC)c2c(ccc3ccccc32)c1CCN(C)C
InChIKey: CCVOLLCITTYDJG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Mixed-type inhibition of equine serum BChE preincubated for 15 mins followed by addition of S-butyrylthiocholine chloride as substrate measured after 30 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 339.44, ALogP 4.12, HBA 4, HBD 0, PSA 30.93, QED 0.63
Compound (SMILES): CN(CCCOc1ccc2c3c(c(=O)oc2c1)CCCC3)Cc1cccc(OC(=O)NCCCCCc2ccccc2)c1
InChIKey: SORZLAJXYYGEIQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1.44 nM (pChEMBL 8.84000015258789)
Descriptors: MW 582.74, ALogP 7.07, HBA 6, HBD 1, PSA 81.01, QED 0.13
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCN(C)Cc3cccc(OC(=O)NCCCCCc4ccccc4)c3)ccc12
InChIKey: RIRAXUJPOGFDFJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2.75 nM (pChEMBL 8.5600004196167)
Descriptors: MW 542.68, ALogP 6.5, HBA 6, HBD 1, PSA 81.01, QED 0.14
Compound (SMILES): CN(CCCOc1ccc2c(c1)oc(=O)c1ccccc12)Cc1cccc(OC(=O)NCCCCCc2ccccc2)c1
InChIKey: FFAOXMVJVQDCQO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 578.71, ALogP 7.35, HBA 6, HBD 1, PSA 81.01, QED 0.08
Compound (SMILES): CN(CCCOc1ccc2cc(-c3ccccc3)c(=O)oc2c1)Cc1cccc(OC(=O)NCCCCCc2ccccc2)c1
InChIKey: AIQDEPYUQBAQFT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2.06 nM (pChEMBL 8.6899995803833)
Descriptors: MW 604.75, ALogP 7.86, HBA 6, HBD 1, PSA 81.01, QED 0.1
Compound (SMILES): COc1ccc(-c2cc3ccc(OCCCN(C)Cc4cccc(OC(=O)NCCCCCc5ccccc5)c4)cc3oc2=O)cc1
InChIKey: VVVHTKDUIOCALE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 634.77, ALogP 7.87, HBA 7, HBD 1, PSA 90.24, QED 0.09
Compound (SMILES): COc1ccc(-c2cc3cc(OCCCN(C)Cc4cccc(OC(=O)NCCCCCc5ccccc5)c4)ccc3oc2=O)cc1
InChIKey: AKOGQQINMRSZAR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 634.77, ALogP 7.87, HBA 7, HBD 1, PSA 90.24, QED 0.09
Compound (SMILES): CN(CCCOc1ccc2cc(-c3ccc(Cl)cc3)c(=O)oc2c1)Cc1cccc(OC(=O)NCCCCCc2ccccc2)c1
InChIKey: XLSDMIVWGMAJHD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3.51 nM (pChEMBL 8.460000038146973)
Descriptors: MW 639.19, ALogP 8.52, HBA 6, HBD 1, PSA 81.01, QED 0.09
Compound (SMILES): CCCCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c4c(c(=O)oc3c2)CCCC4)c1
InChIKey: HAZCMESEHYLZER-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 534.7, ALogP 6.63, HBA 6, HBD 1, PSA 81.01, QED 0.18
Compound (SMILES): CCc1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIKey: REQQVBGILUTQNN-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATX using lysophosphatidylcholine as substrate by choline release assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 588.71, ALogP 3.43, HBA 10, HBD 1, PSA 104.24, QED 0.35
Compound (SMILES): CCCCCCc1ccc(NC(=O)Oc2cccc(CN(C)CCCOc3ccc4ccc(=O)oc4c3)c2)cc1
InChIKey: NHQAJSNDGMKMKP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 542.68, ALogP 7.43, HBA 6, HBD 1, PSA 81.01, QED 0.13
Compound (SMILES): CN(CCCOc1ccc2ccc(=O)oc2c1)Cc1cccc(OC(=O)NCCCCCCc2ccccc2)c1
InChIKey: CQTFNVLDNHGYMC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2.85 nM (pChEMBL 8.539999961853027)
Descriptors: MW 542.68, ALogP 6.59, HBA 6, HBD 1, PSA 81.01, QED 0.13
Compound (SMILES): CN(CCCCCOc1ccc2ccc(=O)oc2c1)Cc1cccc(OC(=O)NCCCCCc2ccccc2)c1
InChIKey: QUCBXGWIZAVJDM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 556.7, ALogP 6.98, HBA 6, HBD 1, PSA 81.01, QED 0.12
Compound (SMILES): CCCCCCCNC(=O)Oc1cccc(CN(C)CCCCCOc2ccc3ccc(=O)oc3c2)c1
InChIKey: YUVUWSUDMVTYOB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 508.66, ALogP 6.53, HBA 6, HBD 1, PSA 81.01, QED 0.17
Compound (SMILES): CCCCCCCNC(=O)Oc1cccc(CN(C)CCCCCOc2ccc3c4c(c(=O)oc3c2)CCCC4)c1
InChIKey: XFLYZTYNYBFURZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 562.75, ALogP 7.41, HBA 6, HBD 1, PSA 81.01, QED 0.14
Compound (SMILES): CCCCCCCNC(=O)Oc1cccc(CN(C)CCCCCOc2ccc3c(c2)Oc2ncccc2C3)c1
InChIKey: XYGHSWJYJDPEQM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 545.72, ALogP 7.52, HBA 6, HBD 1, PSA 72.92, QED 0.15
Compound (SMILES): O=C(NCCCCCc1ccccc1)Oc1ccc(Cn2cc(COc3ccc4ccc(=O)oc4c3)nn2)cc1
InChIKey: MBQLAHYLZRKMBE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 120 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 538.6, ALogP 5.51, HBA 8, HBD 1, PSA 108.48, QED 0.16
Compound (SMILES): O=C(NCCCCCc1ccccc1)Oc1cccc(Cn2cc(COc3ccc4ccc(=O)oc4c3)nn2)c1
InChIKey: JOSKSNIVZAEQFU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 538.6, ALogP 5.51, HBA 8, HBD 1, PSA 108.48, QED 0.16
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc(Cn2cc(COc3ccc4ccc(=O)oc4c3)nn2)cc1
InChIKey: WRJZOFVBFRGKHL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 490.56, ALogP 5.07, HBA 8, HBD 1, PSA 108.48, QED 0.22
Compound (SMILES): CCCCCCCNC(=O)Oc1cccc(Cn2cc(COc3ccc4ccc(=O)oc4c3)nn2)c1
InChIKey: GCQIEQKAWZGVLF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 78.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 490.56, ALogP 5.07, HBA 8, HBD 1, PSA 108.48, QED 0.22
Compound (SMILES): O=C(NCCCCCc1ccccc1)Oc1ccc(-n2cc(COc3ccc4ccc(=O)oc4c3)nn2)cc1
InChIKey: GCIRMUZDXUFWGH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 524.58, ALogP 5.45, HBA 8, HBD 1, PSA 108.48, QED 0.18
Compound (SMILES): O=C(NCCCCCc1ccccc1)Oc1cccc(-n2cc(COc3ccc4ccc(=O)oc4c3)nn2)c1
InChIKey: QXCYDBYFEDOWQZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 524.58, ALogP 5.45, HBA 8, HBD 1, PSA 108.48, QED 0.18
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc(-n2cc(COc3ccc4ccc(=O)oc4c3)nn2)cc1
InChIKey: ZSVRVWSAFNJORB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by scintillation counting method
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 476.53, ALogP 5.01, HBA 8, HBD 1, PSA 108.48, QED 0.24
Compound (SMILES): CCCCCCCNC(=O)Oc1cccc(-n2cc(COc3ccc4ccc(=O)oc4c3)nn2)c1
InChIKey: PPZMDFRSOSZTFY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 71.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 476.53, ALogP 5.01, HBA 8, HBD 1, PSA 108.48, QED 0.24
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N(C)C)n(C)c(=O)n2C
InChIKey: LRUHZAAYPOAFCU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of Alexa Fluor 647-tagged I-BET762 binding to recombinant truncated 6H-Thr BRD4 BD1 Y97A mutant (1 to 477 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 354.41, ALogP 2.2, HBA 6, HBD 1, PSA 68.5, QED 0.78
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1OC(C)C)n(C)c(=O)n2C
InChIKey: MUFFKJLBXNCWQW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of Alexa Fluor 647-tagged I-BET762 binding to recombinant truncated 6H-Thr BRD4 BD1 Y97A mutant (1 to 477 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 369.42, ALogP 2.93, HBA 6, HBD 1, PSA 74.49, QED 0.75
Compound (SMILES): CC(C)Oc1ccc2c(c1)n(C)c(=O)n2C
InChIKey: HCFHRSBLSCYYEO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of Alexa Fluor 647-tagged I-BET762 binding to recombinant truncated 6H-Thr BRD4 BD1 Y97A mutant (1 to 477 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 220.27, ALogP 1.66, HBA 4, HBD 0, PSA 36.16, QED 0.77
Compound (SMILES): CC(=O)Nc1cc2c(cc1OC(C)C)n(C)c(=O)n2C
InChIKey: IWGPDGHLBXUEOR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of Alexa Fluor 647-tagged I-BET762 binding to recombinant truncated 6H-Thr BRD4 BD1 Y97A mutant (1 to 477 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 277.32, ALogP 1.62, HBA 5, HBD 1, PSA 65.26, QED 0.93
Compound (SMILES): CCCC(=O)Nc1cc2c(cc1OC(C)C)n(C)c(=O)n2C
InChIKey: BIJRKYUOTWRRBK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of Alexa Fluor 647-tagged I-BET762 binding to recombinant truncated 6H-Thr BRD4 BD1 Y97A mutant (1 to 477 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.38, ALogP 2.4, HBA 5, HBD 1, PSA 65.26, QED 0.92
Compound (SMILES): CC(C)Oc1cc2c(cc1NC(=O)C1CCNC1)n(C)c(=O)n2C
InChIKey: BZOXAORJAIUXIJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of Alexa Fluor 647-tagged I-BET762 binding to recombinant truncated 6H-Thr BRD4 BD1 Y97A mutant (1 to 477 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 332.4, ALogP 1.21, HBA 6, HBD 2, PSA 77.29, QED 0.88
Compound (SMILES): CC(C)Oc1cc2c(cc1NC(=O)C1CCOCC1)n(C)c(=O)n2C
InChIKey: MRMDSRBFFVVOCR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of Alexa Fluor 647-tagged I-BET762 binding to recombinant truncated 6H-Thr BRD4 BD1 Y97A mutant (1 to 477 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 347.42, ALogP 2.03, HBA 6, HBD 1, PSA 74.49, QED 0.92
Compound (SMILES): CC(C)Oc1cc2c(cc1NC(=O)c1ccccc1)n(C)c(=O)n2C
InChIKey: VRMGKGUDRVDFIE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of Alexa Fluor 647-tagged I-BET762 binding to recombinant truncated 6H-Thr BRD4 BD1 Y97A mutant (1 to 477 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 339.4, ALogP 2.92, HBA 5, HBD 1, PSA 65.26, QED 0.79
Compound (SMILES): CC(C)Oc1cc2c(cc1NC(=O)c1ccccn1)n(C)c(=O)n2C
InChIKey: WSXQKXWLZKPBRR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of Alexa Fluor 647-tagged I-BET762 binding to recombinant truncated 6H-Thr BRD4 BD1 Y97A mutant (1 to 477 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 340.38, ALogP 2.31, HBA 6, HBD 1, PSA 78.15, QED 0.79
Compound (SMILES): CC(C)Oc1cc2c(cc1NC(=O)c1cccnc1)n(C)c(=O)n2C
InChIKey: OZPIPZLDAGXTLH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of Alexa Fluor 647-tagged I-BET762 binding to recombinant truncated 6H-Thr BRD4 BD1 Y97A mutant (1 to 477 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 340.38, ALogP 2.31, HBA 6, HBD 1, PSA 78.15, QED 0.79
Compound (SMILES): CC(C)Oc1cc2c(cc1NC(=O)c1ccncc1)n(C)c(=O)n2C
InChIKey: MWDDVHYAUYJQMV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of Alexa Fluor 647-tagged I-BET762 binding to recombinant truncated 6H-Thr BRD4 BD1 Y97A mutant (1 to 477 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 340.38, ALogP 2.31, HBA 6, HBD 1, PSA 78.15, QED 0.79
Compound (SMILES): CC(C)Oc1cc2c(cc1NC(=O)c1ccncn1)n(C)c(=O)n2C
InChIKey: FUVVWZHMXASIIY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of Alexa Fluor 647-tagged I-BET762 binding to recombinant truncated 6H-Thr BRD4 BD1 Y97A mutant (1 to 477 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.37, ALogP 1.71, HBA 7, HBD 1, PSA 91.04, QED 0.78
Compound (SMILES): COc1ncccc1C(=O)Nc1cc2c(cc1OC(C)C)n(C)c(=O)n2C
InChIKey: YMLVSFOAUKMQOT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of Alexa Fluor 647-tagged I-BET762 binding to recombinant truncated 6H-Thr BRD4 BD1 Y97A mutant (1 to 477 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 370.41, ALogP 2.32, HBA 7, HBD 1, PSA 87.38, QED 0.74
Compound (SMILES): COc1cccnc1C(=O)Nc1cc2c(cc1OC(C)C)n(C)c(=O)n2C
InChIKey: MYMKBKBDJSJFNV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of Alexa Fluor 647-tagged I-BET762 binding to recombinant truncated 6H-Thr BRD4 BD1 Y97A mutant (1 to 477 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.41, ALogP 2.32, HBA 7, HBD 1, PSA 87.38, QED 0.74
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1cc2c(cc1OC(C)C)n(C)c(=O)n2C
InChIKey: YETONTIEOMNYES-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of Alexa Fluor 647-tagged I-BET762 binding to recombinant truncated 6H-Thr BRD4 BD1 Y97A mutant (1 to 477 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 399.45, ALogP 2.93, HBA 7, HBD 1, PSA 83.72, QED 0.69
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCNCC1)n(C)c(=O)n2C
InChIKey: WUHNLIQHLXTGGA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of Alexa Fluor 647-tagged I-BET762 binding to recombinant truncated 6H-Thr BRD4 BD1 Y97A mutant (1 to 477 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 395.46, ALogP 1.55, HBA 7, HBD 2, PSA 80.53, QED 0.7
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCN(C)CC1)n(C)c(=O)n2C
InChIKey: MLIKONIHDXYQCK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of Alexa Fluor 647-tagged I-BET762 binding to recombinant truncated 6H-Thr BRD4 BD1 Y97A mutant (1 to 477 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 409.49, ALogP 1.89, HBA 7, HBD 1, PSA 71.74, QED 0.71
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1C1CCNCC1)n(C)c(=O)n2C
InChIKey: CWSRWQQUQLULGQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of Alexa Fluor 647-tagged I-BET762 binding to recombinant truncated 6H-Thr BRD4 BD1 Y97A mutant (1 to 477 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 394.48, ALogP 2.6, HBA 6, HBD 2, PSA 77.29, QED 0.71
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1C1=CCNCC1)n(C)c(=O)n2C
InChIKey: PQCLUCQXGZDSTH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of Alexa Fluor 647-tagged I-BET762 binding to recombinant truncated 6H-Thr BRD4 BD1 Y97A mutant (1 to 477 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 392.46, ALogP 2.51, HBA 6, HBD 2, PSA 77.29, QED 0.72
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCC[C@H]1C)n(C)c(=O)n2C
InChIKey: JCCSEGJAEBNEDE-CQSZACIVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of Alexa Fluor 647-tagged I-BET762 binding to recombinant truncated 6H-Thr BRD4 BD1 Y97A mutant (1 to 477 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 394.48, ALogP 3.13, HBA 6, HBD 1, PSA 68.5, QED 0.74
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCC[C@@H]1C)n(C)c(=O)n2C
InChIKey: JCCSEGJAEBNEDE-AWEZNQCLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of Alexa Fluor 647-tagged I-BET762 binding to recombinant truncated 6H-Thr BRD4 BD1 Y97A mutant (1 to 477 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.48, ALogP 3.13, HBA 6, HBD 1, PSA 68.5, QED 0.74
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCNC[C@H]1C)n(C)c(=O)n2C
InChIKey: FQWDVNSBYDXPIO-CQSZACIVSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of synthetic fluorescent ligand binding to recombinant truncated 6HisFlag-Tev-BRPF2 (551 to 673 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 409.49, ALogP 1.94, HBA 7, HBD 2, PSA 80.53, QED 0.69
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCNC[C@@H]1C)n(C)c(=O)n2C
InChIKey: FQWDVNSBYDXPIO-AWEZNQCLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of Alexa Fluor 647-tagged I-BET762 binding to recombinant truncated 6H-Thr BRD4 BD1 Y97A mutant (1 to 477 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 409.49, ALogP 1.94, HBA 7, HBD 2, PSA 80.53, QED 0.69
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCN[C@@H](C)C1)n(C)c(=O)n2C
InChIKey: UTRHEFRQXSLIOL-AWEZNQCLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of Alexa Fluor 647-tagged I-BET762 binding to recombinant truncated 6H-Thr BRD4 BD1 Y97A mutant (1 to 477 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 409.49, ALogP 1.94, HBA 7, HBD 2, PSA 80.53, QED 0.69
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCN[C@H](C)C1)n(C)c(=O)n2C
InChIKey: UTRHEFRQXSLIOL-CQSZACIVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of Alexa Fluor 647-tagged I-BET762 binding to recombinant truncated 6H-Thr BRD4 BD1 Y97A mutant (1 to 477 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 409.49, ALogP 1.94, HBA 7, HBD 2, PSA 80.53, QED 0.69