lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCN1C(=O)N(CCCCCCCCC)[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]21
InChIKey: VMWMAUABGMKKID-JGQJCFNXSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human recombinant beta-glucocerebrosidase assessed as 4-methyumbelliferone formation after 30 mins by spectrophotometric analysis at pH 5.2
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 456.67, ALogP 3.42, HBA 5, HBD 4, PSA 104.47, QED 0.27
Compound (SMILES): C#C[C@]1(CO)O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O
InChIKey: HMIGVKANVVLEOA-JOAULVNJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested in vitro against HIV-1 MDR using MAGI assay
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 275.27, ALogP -0.95, HBA 8, HBD 3, PSA 119.31, QED 0.6
Compound (SMILES): C#C[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@@H]1O
InChIKey: MPCMLKLBMSFTTJ-QRPMWFLTSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested in vitro against HIV-1 MDR using MAGI assay
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 291.27, ALogP -1.65, HBA 8, HBD 4, PSA 139.28, QED 0.49
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21
InChIKey: GHASPOAKLKEJJF-OCGPHCGFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine receptor-2A expressed in HEK293 cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 3140 nM (pChEMBL 5.5)
Descriptors: MW 281.7, ALogP -0.03, HBA 7, HBD 3, PSA 110.08, QED 0.63
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC3CC3)nc(Cl)nc21
InChIKey: KEAYIRRJYLOFDN-MNGNJOOVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine receptor-2A expressed in HEK293 cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 321.77, ALogP 0.97, HBA 7, HBD 3, PSA 96.09, QED 0.73
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC3CCC3)nc(Cl)nc21
InChIKey: KPGIVUGNOFGZRD-FFVUVFKMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human recombinant adenosine receptor-3 expressed in CHO cell membrane after 60 mins by gamma-counting
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 335.8, ALogP 1.36, HBA 7, HBD 3, PSA 96.09, QED 0.73
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC3CCCCC3)nc(Cl)nc21
InChIKey: FWCAXXBWEDQGJG-HNTFPEDGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human recombinant adenosine receptor-3 expressed in CHO cell membrane after 60 mins by gamma-counting
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 363.85, ALogP 2.14, HBA 7, HBD 3, PSA 96.09, QED 0.72
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC3CCCCCC3)nc(Cl)nc21
InChIKey: KYVGFSDVXJJOGC-JHOKLZQASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine receptor-2A expressed in HEK293 cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 377.88, ALogP 2.53, HBA 7, HBD 3, PSA 96.09, QED 0.56
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC3CCCCCCC3)nc(Cl)nc21
InChIKey: UHQKOROBLQZIRL-USNPWTNRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human recombinant adenosine receptor-1 expressed in CHO cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 391.9, ALogP 2.92, HBA 7, HBD 3, PSA 96.09, QED 0.7
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(N[C@H]3C[C@H]4CC[C@H]3C4)nc(Cl)nc21
InChIKey: ZLLOSSUFUKWKEK-OZJSYBHDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human recombinant adenosine receptor-3 expressed in CHO cell membrane after 60 mins by gamma-counting
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 375.86, ALogP 1.99, HBA 7, HBD 3, PSA 96.09, QED 0.71
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(N[C@@H]3C[C@H]4CC[C@H]3C4)nc(Cl)nc21
InChIKey: ZLLOSSUFUKWKEK-YQNZPUROSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine receptor-2A expressed in HEK293 cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 375.86, ALogP 1.99, HBA 7, HBD 3, PSA 96.09, QED 0.71
Compound (SMILES): CCNc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21
InChIKey: AQEVNHBIMHWEKH-LUTUWXHWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human recombinant adenosine receptor-1 expressed in CHO cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 309.76, ALogP 0.82, HBA 7, HBD 3, PSA 96.09, QED 0.73
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCCCF)nc(Cl)nc21
InChIKey: PHVVKJNVRSPGCB-MNGNJOOVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human recombinant adenosine receptor-1 expressed in CHO cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 72.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 341.77, ALogP 1.16, HBA 7, HBD 3, PSA 96.09, QED 0.56
Compound (SMILES): CC(C)Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21
InChIKey: YONPJDMKUJXYMO-MNGNJOOVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human recombinant adenosine receptor-1 expressed in CHO cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 72.2 nM (pChEMBL 7.139999866485596)
Descriptors: MW 323.78, ALogP 1.21, HBA 7, HBD 3, PSA 96.09, QED 0.73
Compound (SMILES): CCC(CC)Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21
InChIKey: SKWTZWKZAJNAQW-AMGFRPDHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine receptor-2A expressed in HEK293 cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 351.84, ALogP 1.99, HBA 7, HBD 3, PSA 96.09, QED 0.71
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCC3CC3)nc(Cl)nc21
InChIKey: NFODXFUERKMFSF-FFVUVFKMSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine receptor-2A expressed in HEK293 cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 335.8, ALogP 1.21, HBA 7, HBD 3, PSA 96.09, QED 0.73
Compound (SMILES): CC(Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21)C1CC1
InChIKey: ZVLSVEHZDIMZJH-SVMMIBNUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human recombinant adenosine receptor-1 expressed in CHO cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 86.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 349.82, ALogP 1.6, HBA 7, HBD 3, PSA 96.09, QED 0.73
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC(C3CC3)C3CC3)nc(Cl)nc21
InChIKey: XJBGUZYJXHUHPS-HLXQIYJLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human recombinant adenosine receptor-3 expressed in CHO cell membrane after 60 mins by gamma-counting
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 375.86, ALogP 1.99, HBA 7, HBD 3, PSA 96.09, QED 0.69
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3ccccc3F)nc(Cl)nc21
InChIKey: VPBQQBZHAFGKAF-HLXQIYJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human recombinant adenosine receptor-1 expressed in CHO cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 389.82, ALogP 2.14, HBA 7, HBD 3, PSA 96.09, QED 0.59
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cccc(OCCF)c3)nc(Cl)nc21
InChIKey: QMVAKIBTMMUKAS-CNLQAYEWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human recombinant adenosine receptor-1 expressed in CHO cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 433.87, ALogP 2.35, HBA 8, HBD 3, PSA 105.32, QED 0.49
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cc(F)ccc3F)nc(Cl)nc21
InChIKey: GMYCUSSSPSCOHJ-HLXQIYJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human recombinant adenosine receptor-1 expressed in CHO cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 407.81, ALogP 2.28, HBA 7, HBD 3, PSA 96.09, QED 0.57
Compound (SMILES): COc1cc(F)c(F)cc1CNc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21
InChIKey: RWYGLZYBRQKSMG-HDUOCVEJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine receptor-2A expressed in HEK293 cell membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 7510 nM (pChEMBL 5.119999885559082)
Descriptors: MW 437.83, ALogP 2.29, HBA 8, HBD 3, PSA 105.32, QED 0.53
Compound (SMILES): CCc1n[nH]c2ncnc(N3CCN(c4cc(Cl)cc(NCCN5CCCC5)c4C)CC3)c12
InChIKey: MYIRXQMHGQHKKB-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 3 hrs by luciferase based chemiluminescence assay
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 469.04, ALogP 3.71, HBA 7, HBD 2, PSA 76.21, QED 0.55
Compound (SMILES): CCc1n[nH]c2ncnc(N3CCN(c4cc(Cl)cc(NCCN(C)C)c4C)CC3)c12
InChIKey: ACXREQVXILYMKB-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of Rsk2
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 443, ALogP 3.18, HBA 7, HBD 2, PSA 76.21, QED 0.58
Compound (SMILES): Cc1c(NCCN(C)C)cc(Cl)cc1N1CCN(c2ncnc3[nH]nc(Br)c23)CC1
InChIKey: GPNUVUGMFDKAJH-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of Rsk2
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 493.84, ALogP 3.38, HBA 7, HBD 2, PSA 76.21, QED 0.55
Compound (SMILES): Cc1c(NCCN(C)C)cc(Cl)cc1N1CCN(c2ncnc3[nH]nc(C(F)(F)F)c23)CC1
InChIKey: BTHYNSZFAHGSOX-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of Rsk2
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 482.94, ALogP 3.63, HBA 7, HBD 2, PSA 76.21, QED 0.56
Compound (SMILES): CN(c1ccc(C(O)(c2cccn2Cc2ccccc2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: NSXAZYXFYXSEQK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from LXRbeta by scintillation proximity assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 500.54, ALogP 5.16, HBA 4, HBD 1, PSA 62.54, QED 0.38
Compound (SMILES): COC(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)(c1cccn1Cc1ccccc1)C(F)(F)F
InChIKey: XZRPCTFVPDYGTL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from LXRbeta by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.57, ALogP 5.81, HBA 4, HBD 0, PSA 51.54, QED 0.3
Compound (SMILES): COCCn1cccc1C(O)(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIKey: YNUCWQDMZHYFEC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from LXRbeta by scintillation proximity assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 468.5, ALogP 3.76, HBA 5, HBD 1, PSA 71.77, QED 0.55
Compound (SMILES): COCCn1cccc1C(OC)(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIKey: GBXFIRKYLMIFBA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from LXRbeta by scintillation proximity assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 482.52, ALogP 4.41, HBA 5, HBD 0, PSA 60.77, QED 0.45
Compound (SMILES): COCCn1cccc1C(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIKey: SAIJBWDHHOMPIR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from LXRbeta by scintillation proximity assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 452.5, ALogP 4.65, HBA 4, HBD 0, PSA 51.54, QED 0.5
Compound (SMILES): CCOCCn1cccc1C(O)(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIKey: RBXKJGOLBVSGDR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from LXRbeta by scintillation proximity assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 482.52, ALogP 4.15, HBA 5, HBD 1, PSA 71.77, QED 0.47
Compound (SMILES): CCOCCn1cccc1C(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIKey: QSIMLIBNOBVYGV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from LXRbeta by scintillation proximity assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 466.53, ALogP 5.04, HBA 4, HBD 0, PSA 51.54, QED 0.42
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCCC(=O)C(F)(F)F)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: WTXFMLFPFKCMHO-BTDFZRAWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 607.67, ALogP 3.2, HBA 5, HBD 5, PSA 149.26, QED 0.26
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: VVNAEAFKGGXNLI-BTDFZRAWSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of HDAC3-NCoR2 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 554.69, ALogP 1.56, HBA 5, HBD 6, PSA 175.28, QED 0.24
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: AAMHUKDMAMABLC-UAGACBDMSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of HDAC3-NCoR2 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 581.76, ALogP 3.39, HBA 5, HBD 4, PSA 140.47, QED 0.3
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: JNKZUXXSCHXOKY-HPEBZSCQSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of HDAC3-NCoR2 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 593.77, ALogP 3.54, HBA 5, HBD 4, PSA 140.47, QED 0.3
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2cccc3ccccc23)NC1=O
InChIKey: HFDUFQFVUVYKCX-MQIQBBKZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 578.75, ALogP 3.72, HBA 5, HBD 4, PSA 133.47, QED 0.3
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: RIIWGLKYAIUMGL-JDFKMBMWSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of HDAC3-NCoR2 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 567.73, ALogP 3.05, HBA 5, HBD 5, PSA 149.26, QED 0.26
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@@H](C)n2nncc2[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: NKJANSUNVHHIIX-FLXBVFITSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of HDAC3-NCoR2 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 577.73, ALogP 3.68, HBA 7, HBD 4, PSA 150.87, QED 0.26
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@@H](C)n2cc(nn2)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ZJQCSPLCJRVKSH-YVNHAIRRSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of HDAC3-NCoR2 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 577.73, ALogP 3.68, HBA 7, HBD 4, PSA 150.87, QED 0.26
Compound (SMILES): CNC(=O)c1ccc(-n2cnc3ccccc32)s1
InChIKey: YMEKYZRMQUUZIO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 257.32, ALogP 2.45, HBA 4, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): CCNC(=O)c1ccc(-n2cnc3ccccc32)s1
InChIKey: VIOXTMDJQGTSMF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 271.35, ALogP 2.84, HBA 4, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CCCNC(=O)c1ccc(-n2cnc3ccccc32)s1
InChIKey: MXJMCHWXTKAIEK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 285.37, ALogP 3.23, HBA 4, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CC(C)NC(=O)c1ccc(-n2cnc3ccccc32)s1
InChIKey: MBPGIASDGZIABO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 285.37, ALogP 3.23, HBA 4, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): O=C(NC1CC1)c1ccc(-n2cnc3ccccc32)s1
InChIKey: ZBUQTPPDEUAAJJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 283.36, ALogP 2.98, HBA 4, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): O=C(NC1CCC1)c1ccc(-n2cnc3ccccc32)s1
InChIKey: WREVZKANZSJFPC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.38, ALogP 3.37, HBA 4, HBD 1, PSA 46.92, QED 0.81
Compound (SMILES): CCCCNC(=O)c1ccc(-n2cnc3ccccc32)s1
InChIKey: VIFXYWNWCHHHMB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 299.4, ALogP 3.62, HBA 4, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): O=C(NC1CCCC1)c1ccc(-n2cnc3ccccc32)s1
InChIKey: YPLDVMVXDLUZQR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 311.41, ALogP 3.76, HBA 4, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): Cc1nc2ccccc2n1-c1ccc(C(=O)NC2CC2)s1
InChIKey: NDTLHRZTCBQAAJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.38, ALogP 3.29, HBA 4, HBD 1, PSA 46.92, QED 0.81
Compound (SMILES): CCc1nc2ccccc2n1-c1ccc(C(=O)NC2CC2)s1
InChIKey: MJCLATPPZLJYPG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 311.41, ALogP 3.54, HBA 4, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CCCc1nc2ccccc2n1-c1ccc(C(=O)NC2CC2)s1
InChIKey: WLURKKZKBITTHW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 325.44, ALogP 3.93, HBA 4, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): CCC(NCCCC[C@@H](Nc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1
InChIKey: QKBHUOCFQAXIBG-BPGUCPLFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 419.52, ALogP 4.78, HBA 4, HBD 4, PSA 73.39, QED 0.24
Compound (SMILES): CCC(NCCCC[C@@H](Cc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1
InChIKey: RKZDOJQKLCPUQZ-AIBWNMTMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 418.53, ALogP 5.16, HBA 3, HBD 3, PSA 61.36, QED 0.27
Compound (SMILES): CCC(NCCCC[C@@H](Oc1cc(C)c(F)c(C)c1)C(=O)NO)c1ccc(F)cc1
InChIKey: AWFIZJRPXRHSEA-BPGUCPLFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 420.5, ALogP 4.75, HBA 4, HBD 3, PSA 70.59, QED 0.28
Compound (SMILES): CCC(NCCCC[C@@H](C[C@@H](OC)c1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1
InChIKey: BPGDVHWVHMDFBK-IQWVOLIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 434.53, ALogP 5.08, HBA 4, HBD 3, PSA 70.59, QED 0.23
Compound (SMILES): O=c1[nH]nc2cc(CO)c3ccc(-c4ccc[nH]4)cc3n12
InChIKey: FEKDFTQZRBQDGS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 280.29, ALogP 1.66, HBA 4, HBD 3, PSA 86.18, QED 0.52
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(-c2cccnc2)cc1
InChIKey: XMCWWJUSOBWMFE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK292 cells after 4 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.36, ALogP 2.02, HBA 4, HBD 1, PSA 54.46, QED 0.94
Compound (SMILES): O=C(CCN1CCOCC1)Nc1ccc(-c2cccnc2)cc1
InChIKey: ZXFJCHJJCVZCLE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK292 cells after 4 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.39, ALogP 2.41, HBA 4, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): O=C(CCCN1CCOCC1)Nc1ccc(-c2cccnc2)cc1
InChIKey: JSVGGQNJXKMEAO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK292 cells after 4 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.41, ALogP 2.8, HBA 4, HBD 1, PSA 54.46, QED 0.89
Compound (SMILES): O=C(CCCCCN1CCOCC1)Nc1ccc(-c2cccnc2)cc1
InChIKey: PKCLBDSDKDRNJH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK292 cells after 4 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 353.47, ALogP 3.58, HBA 4, HBD 1, PSA 54.46, QED 0.74
Compound (SMILES): O=C(Cc1ccccc1)Oc1c(OC(=O)Cc2ccccc2)c(-c2ccc(O)cc2)c(O)c(O)c1-c1ccc(O)cc1
InChIKey: NOJUKCRPSUMHQQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: Inhibition of human UCH-L1 using Ub-AMC as substrate after 60 mins by fluorometric analysis
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 562.57, ALogP 6.14, HBA 8, HBD 4, PSA 133.52, QED 0.1
Compound (SMILES): Cc1c(C)c(-c2ccc(O)cc2)c(O)c(O)c1-c1ccc(O)cc1
InChIKey: RUTNALOYVNJHSP-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant human 6His-tagged SENP1 catalytic domain expressed in Escherichia coli preincubated for 15 mins followed by addition of SUMO1-AMC as substrate measured after 1 hr by fluorescence analysis
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 322.36, ALogP 4.46, HBA 4, HBD 4, PSA 80.92, QED 0.53
Compound (SMILES): O=C(NC1CC1)c1ccc(-n2c(C(F)(F)F)nc3ccccc32)s1
InChIKey: QURCGBATQHAFAH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.35, ALogP 4, HBA 4, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): Cc1cccc2c1nc(C)n2-c1ccc(C(=O)NC2CC2)s1
InChIKey: UTRZCBFYYYQZGS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Enzymatic Assays: Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Although the extinction coefficient and absorption wavelength are preferable for the chromogen reduction assay, the inorganic electron acceptor DCIP can be utilized by DHODH as the final electron acceptor in lieu of CoQn when the endogenous substrate is at a low concentration. As such, the direct assay was used to measure the binding affinity of pfDHODH to CoQD and L-DHO. The enzymatic reaction was performed by varying the L-DHO concentration (1-400 μM) or CoQD concentration (1-200 μM) while keeping the other substrate constant and in excess. Inhibition of DHODH by small molecules was evaluated using the chromogen based assay with a final substrate concentration of 200 μM L-DHO, 18 μM CoQD, and 100 μM DCIP, unless otherwise noted.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 311.41, ALogP 3.6, HBA 4, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): Cc1nc2ccc(OC(F)(F)F)cc2n1-c1ccc(C(=O)NC2CC2)s1
InChIKey: KQUZVFUUJYDGHG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Enzymatic Assays: Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Although the extinction coefficient and absorption wavelength are preferable for the chromogen reduction assay, the inorganic electron acceptor DCIP can be utilized by DHODH as the final electron acceptor in lieu of CoQn when the endogenous substrate is at a low concentration. As such, the direct assay was used to measure the binding affinity of pfDHODH to CoQD and L-DHO. The enzymatic reaction was performed by varying the L-DHO concentration (1-400 μM) or CoQD concentration (1-200 μM) while keeping the other substrate constant and in excess. Inhibition of DHODH by small molecules was evaluated using the chromogen based assay with a final substrate concentration of 200 μM L-DHO, 18 μM CoQD, and 100 μM DCIP, unless otherwise noted.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 381.38, ALogP 4.19, HBA 5, HBD 1, PSA 56.15, QED 0.74
Compound (SMILES): Cc1nc2cc(C(F)(F)F)ccc2n1-c1ccc(C(=O)NC2CC2)s1
InChIKey: KQUWFTFWWIPMAD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Enzymatic Assays: Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Although the extinction coefficient and absorption wavelength are preferable for the chromogen reduction assay, the inorganic electron acceptor DCIP can be utilized by DHODH as the final electron acceptor in lieu of CoQn when the endogenous substrate is at a low concentration. As such, the direct assay was used to measure the binding affinity of pfDHODH to CoQD and L-DHO. The enzymatic reaction was performed by varying the L-DHO concentration (1-400 μM) or CoQD concentration (1-200 μM) while keeping the other substrate constant and in excess. Inhibition of DHODH by small molecules was evaluated using the chromogen based assay with a final substrate concentration of 200 μM L-DHO, 18 μM CoQD, and 100 μM DCIP, unless otherwise noted.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 365.38, ALogP 4.31, HBA 4, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): Cc1nc2c(OC(F)F)cccc2n1-c1ccc(C(=O)NC2CC2)s1
InChIKey: VQQZSOVXMSWVFT-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.39, ALogP 3.89, HBA 5, HBD 1, PSA 56.15, QED 0.75
Compound (SMILES): Cc1nc2cc(Cl)ccc2n1-c1ccc(C(=O)NC2CC2)s1
InChIKey: QOOWBQNDIMAUDB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Enzymatic Assays: Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Although the extinction coefficient and absorption wavelength are preferable for the chromogen reduction assay, the inorganic electron acceptor DCIP can be utilized by DHODH as the final electron acceptor in lieu of CoQn when the endogenous substrate is at a low concentration. As such, the direct assay was used to measure the binding affinity of pfDHODH to CoQD and L-DHO. The enzymatic reaction was performed by varying the L-DHO concentration (1-400 μM) or CoQD concentration (1-200 μM) while keeping the other substrate constant and in excess. Inhibition of DHODH by small molecules was evaluated using the chromogen based assay with a final substrate concentration of 200 μM L-DHO, 18 μM CoQD, and 100 μM DCIP, unless otherwise noted.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 331.83, ALogP 3.94, HBA 4, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): Cc1nc2c(C#N)cccc2n1-c1ccc(C(=O)NC2CC2)s1
InChIKey: XRXYHTFKWSMTFI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 using phenacetin as substrate after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.39, ALogP 3.16, HBA 5, HBD 1, PSA 70.71, QED 0.8
Compound (SMILES): Cc1cc(F)c2ncn(-c3ccc(C(=O)NC4CC4)s3)c2c1
InChIKey: DWRKVSYIKPLTLO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 315.37, ALogP 3.43, HBA 4, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): Cc1nc2c(Cl)cc(F)cc2n1-c1ccc(C(=O)NC2CC2)s1
InChIKey: MJOUHRIZMBQKFO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.82, ALogP 4.08, HBA 4, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): O=C(NC1CC1)c1ccc(-n2cnc3c(Cl)cc(F)cc32)s1
InChIKey: ZTOWOHQMIIBVJV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 335.79, ALogP 3.77, HBA 4, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): Cc1cc(F)c2c(c1)ncn2-c1ccc(C(=O)NC2CC2)s1
InChIKey: XEYPJFQTSVXUSJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 315.37, ALogP 3.43, HBA 4, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): O=C(NC1CC1)c1ccc(-n2cnc3cc(C(F)(F)F)ccc32)s1
InChIKey: MVCWCYLUXAGFSM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 351.35, ALogP 4, HBA 4, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): O=C(NC1CC1)c1ccc(-n2cnc3c(F)cccc32)s1
InChIKey: SBJCGTLIDJCMRS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH after 20 mins by 2,6-dichloroindophenol-reduction based assay
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 301.35, ALogP 3.12, HBA 4, HBD 1, PSA 46.92, QED 0.81
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2CCc3cc(Cl)ccc32)CC1
InChIKey: CXQZLLASRGZUFU-RZDIXWSQSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 428, ALogP 2.71, HBA 4, HBD 2, PSA 78.51, QED 0.7
Compound (SMILES): CCS(=O)(=O)N1CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1
InChIKey: ALERLARPNYHRKG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor expressed in CHO cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 448.63, ALogP 3.59, HBA 5, HBD 0, PSA 59.08, QED 0.69
Compound (SMILES): CS(=O)(=O)N1CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1
InChIKey: BFKPZXXQVYWHKU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor expressed in CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 434.6, ALogP 3.2, HBA 5, HBD 0, PSA 59.08, QED 0.73
Compound (SMILES): Oc1ccc2c(c1)CCC1(CCN(C3CCC3)CC1)O2
InChIKey: YDCBXYAESLCOPJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor expressed in CHO cells
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 273.38, ALogP 3.1, HBA 3, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1
InChIKey: XWDUWCPQFIVLCE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor expressed in CHO cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 456.63, ALogP 5.18, HBA 5, HBD 0, PSA 51.24, QED 0.63
Compound (SMILES): c1cc2c(cc1OC1CCNCC1)CCC1(CCN(C3CCC3)CC1)O2
InChIKey: IALVKGMYVHTORI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor expressed in CHO cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 356.51, ALogP 3.53, HBA 4, HBD 1, PSA 33.73, QED 0.9
Compound (SMILES): CC(C)S(=O)(=O)N1CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1
InChIKey: NSUKXCARKKQCMP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor expressed in CHO cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 462.66, ALogP 3.98, HBA 5, HBD 0, PSA 59.08, QED 0.66
Compound (SMILES): O=S(=O)(C1CC1)N1CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1
InChIKey: MMTAJJBCVXEVAY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 460.64, ALogP 3.73, HBA 5, HBD 0, PSA 59.08, QED 0.67
Compound (SMILES): CC(=O)N1CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1
InChIKey: RTNZBEUCZIJXRY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 398.55, ALogP 3.79, HBA 4, HBD 0, PSA 42.01, QED 0.78
Compound (SMILES): CC(C)C(=O)N1CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1
InChIKey: ZVASRANJKNGBRB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor expressed in CHO cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 426.6, ALogP 4.42, HBA 4, HBD 0, PSA 42.01, QED 0.71
Compound (SMILES): O=C(C1CC1)N1CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1
InChIKey: KOAYFGOVRZLWGD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 424.59, ALogP 4.18, HBA 4, HBD 0, PSA 42.01, QED 0.73
Compound (SMILES): Cc1ccc(-c2cnc(Nc3cccc(NCCCN)n3)s2)cn1
InChIKey: OZMDYYHDLBNHMW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 340.46, ALogP 3.41, HBA 7, HBD 3, PSA 88.75, QED 0.57
Compound (SMILES): c1ccc(-c2cnc(Nc3cccc(N4CCNCC4)n3)s2)cc1
InChIKey: HJAJKTBYEIGNCK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 337.45, ALogP 3.36, HBA 6, HBD 2, PSA 53.08, QED 0.76
Compound (SMILES): Cc1ccc(-c2cnc(Nc3cccc(N4CCNCC4)n3)s2)cn1
InChIKey: UUKXPTABDYCDDA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 352.47, ALogP 3.06, HBA 7, HBD 2, PSA 65.97, QED 0.75
Compound (SMILES): c1ncc(-c2cnc(Nc3cc(N4CCNCC4)ccn3)s2)cn1
InChIKey: MARUNRKQKNXGKR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 339.43, ALogP 2.15, HBA 8, HBD 2, PSA 78.86, QED 0.75
Compound (SMILES): c1cc(Nc2ncc(-c3cncnc3)s2)nc(N2CCNCC2)c1
InChIKey: UOSJYZIEZUKMHD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 339.43, ALogP 2.15, HBA 8, HBD 2, PSA 78.86, QED 0.75
Compound (SMILES): Brc1cncc(-c2cnc(Nc3cc(N4CCNCC4)ccn3)s2)c1
InChIKey: WEJMLPGOQFFMGP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 417.34, ALogP 3.52, HBA 7, HBD 2, PSA 65.97, QED 0.68
Compound (SMILES): c1cn(-c2cncc(-c3cnc(Nc4cc(N5CCOCC5)ccn4)s3)c2)nn1
InChIKey: RKJMNPYRJOACTO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.48, ALogP 2.76, HBA 10, HBD 1, PSA 93.88, QED 0.54
Compound (SMILES): Cn1cc(-c2cncc(-c3cnc(Nc4cc(N5CCNCC5)ccn4)s3)c2)cn1
InChIKey: RMPTVZJLQIMWDN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 418.53, ALogP 3.15, HBA 9, HBD 2, PSA 83.79, QED 0.52
Compound (SMILES): c1cncc(-c2cncc(-c3cnc(Nc4cc(N5CCNCC5)ccn4)s3)c2)c1
InChIKey: OFEVJLYZUAVMGH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.53, ALogP 3.82, HBA 8, HBD 2, PSA 78.86, QED 0.51
Compound (SMILES): O=C(O)c1cncc(-c2cnc(Nc3cc(N4CCNCC4)ccn3)s2)c1
InChIKey: XBOYDJMJOONFFV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.45, ALogP 2.45, HBA 8, HBD 3, PSA 103.27, QED 0.62
Compound (SMILES): NC(=O)c1cncc(-c2cnc(Nc3cc(N4CCOCC4)ccn3)s2)c1
InChIKey: QIMWDPQUOYIAAE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: IC50 > 3700 nM (pChEMBL 5.432000160217285)
Descriptors: MW 382.45, ALogP 2.28, HBA 8, HBD 2, PSA 106.26, QED 0.7
Compound (SMILES): Cc1c(C)c(-c2ccc(OCc3cn(CCCCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)nn3)cc2)c(O)c(O)c1-c1ccc(O)cc1
InChIKey: WPVFVPRCILRHRE-QOVAEWSBSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant human 6His-tagged SENP1 catalytic domain expressed in Escherichia coli preincubated for 15 mins followed by addition of SUMO1-AMC as substrate measured after 1 hr by fluorescence analysis
Measurement: IC50 = 9730 nM (pChEMBL 5.010000228881836)
Descriptors: MW 728.92, ALogP 6.33, HBA 10, HBD 6, PSA 170.86, QED 0.04
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccccc2Cl)cc1
InChIKey: DGBWMHMJGJSEOH-DHZHZOJOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 272.73, ALogP 4.24, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)c2cncc(-c3cnc(Nc4cc(N5CCOCC5)ccn4)s3)c2)s1
InChIKey: CENRERBBOKRKSW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.6, ALogP 4.8, HBA 9, HBD 2, PSA 92.27, QED 0.41
Compound (SMILES): CNC(=O)c1cncc(-c2cnc(Nc3cc(N4CCOCC4)ccn3)s2)c1
InChIKey: GIAYDDWGZZEJQE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.48, ALogP 2.54, HBA 8, HBD 2, PSA 92.27, QED 0.68
Compound (SMILES): NCCNC(=O)c1cncc(-c2cnc(Nc3cc(Cl)ccn3)s2)c1
InChIKey: BOAVXSFJTVSKNR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 374.86, ALogP 2.69, HBA 7, HBD 3, PSA 105.82, QED 0.61
Compound (SMILES): NCCNC(=O)c1cncc(-c2cnc(Nc3ncccc3Cl)s2)c1
InChIKey: IFRUMWOKOKWYRB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 374.86, ALogP 2.69, HBA 7, HBD 3, PSA 105.82, QED 0.61
Compound (SMILES): Cc1cccnc1Nc1ncc(-c2cncc(C(=O)NCCN)c2)s1
InChIKey: CINWVSLBEUYEBF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 354.44, ALogP 2.34, HBA 7, HBD 3, PSA 105.82, QED 0.63
Compound (SMILES): NCCNC(=O)c1cccc(-c2cnc(Nc3cc(N4CCC(F)(F)CC4)ccn3)s2)c1
InChIKey: JBQDYFRBEKDLMG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 458.54, ALogP 3.87, HBA 7, HBD 3, PSA 96.17, QED 0.5
Compound (SMILES): NCCCCc1cncc(-c2cnc(Nc3cc(N4CCOCC4)ccn3)s2)c1
InChIKey: FLWOVCZKXXWOJC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.55, ALogP 3.46, HBA 8, HBD 2, PSA 89.19, QED 0.55