lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCN(C)C(=O)[C@@H](NC(=O)c1ccc(CNC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1)c1ccccc1
InChIKey: DFCIZDSJXXOURI-HKBQPEDESA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 601.67, ALogP 7.03, HBA 3, HBD 2, PSA 78.51, QED 0.19
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CCC4[C@@]5(C)C/C(=N\OCc6ccc(Cl)cc6Cl)C(=O)C(C)(C)C5CC[C@]43C)[C@@H]2C1
InChIKey: KEMVYVHXUKAHGL-WBGDLOFUSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle GPa
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 732.83, ALogP 11.59, HBA 5, HBD 0, PSA 64.96, QED 0.17
Compound (SMILES): O=C(N[C@H](C(=O)N1CCCC1)c1ccccc1)c1ccc(CNC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: DDPUSPWIOCDCQT-PMERELPUSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 = 8.15 nM (pChEMBL 8.09000015258789)
Descriptors: MW 585.63, ALogP 6.4, HBA 3, HBD 2, PSA 78.51, QED 0.25
Compound (SMILES): CCCN(CC)C(=O)[C@@H](NC(=O)c1ccc(CNC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1)c1ccccc1
InChIKey: GFLKFEJXDOTJCL-HKBQPEDESA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 = 5.05 nM (pChEMBL 8.300000190734863)
Descriptors: MW 601.67, ALogP 7.03, HBA 3, HBD 2, PSA 78.51, QED 0.19
Compound (SMILES): O=C(CSc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1)N[C@H](C(=O)N1CCCC1)c1ccccc1
InChIKey: AQUJPOXVCZVRAN-HKBQPEDESA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 = 8.27 nM (pChEMBL 8.079999923706055)
Descriptors: MW 617.69, ALogP 7.2, HBA 4, HBD 2, PSA 78.51, QED 0.19
Compound (SMILES): CCCN(CC)C(=O)[C@@H](NC(=O)CNC(=O)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1)c1ccccc1
InChIKey: ZPOIARFEUHMXDM-YTTGMZPUSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 644.69, ALogP 6.47, HBA 4, HBD 3, PSA 107.61, QED 0.16
Compound (SMILES): CCCCN(C)C(=O)[C@@H](NC(=O)C1CCN(C(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1
InChIKey: NJGQRIJKLZMARJ-LJAQVGFWSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 = 23.56 nM (pChEMBL 7.630000114440918)
Descriptors: MW 579.66, ALogP 6.34, HBA 3, HBD 1, PSA 69.72, QED 0.32
Compound (SMILES): Cc1cc(C(=O)N[C@H](C(=O)N(C)Cc2ccccc2)c2ccccc2)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: YWTSJXXKSWURHQ-UMSFTDKQSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 = 4.62 nM (pChEMBL 8.34000015258789)
Descriptors: MW 635.69, ALogP 8.06, HBA 3, HBD 2, PSA 78.51, QED 0.17
Compound (SMILES): O=C(NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1)Nc1ccc(F)cc1
InChIKey: NDCQOBDREKZEQD-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Binding affinity to F7a/TF complex
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 452.49, ALogP 6.01, HBA 3, HBD 4, PSA 90.04, QED 0.26
Compound (SMILES): C[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2N(CCN2CCOCC2)C(=O)[C@H]1c1ccc(Cl)cc1
InChIKey: ATPRYWVAPFXDLB-XHCCPWGMSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of p53 mimicking fluorescent peptide from Hdm2 by FP assay
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 664.37, ALogP 6.22, HBA 4, HBD 0, PSA 53.09, QED 0.29
Compound (SMILES): Cc1ccc2cc(C(=O)c3cc4cc(O)ccc4[nH]3)[nH]c2c1
InChIKey: GLETYZBMSOVMET-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of endogenous FLT3 in EOL1 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 290.32, ALogP 3.89, HBA 2, HBD 3, PSA 68.88, QED 0.49
Compound (SMILES): CCc1cccc2cc(C(=O)c3cc4cc(O)ccc4[nH]3)[nH]c12
InChIKey: HGCKYXAAMVCWOL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of endogenous FLT3 in EOL1 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 304.35, ALogP 4.15, HBA 2, HBD 3, PSA 68.88, QED 0.5
Compound (SMILES): O=C(c1cc2cc(O)ccc2[nH]1)c1cc2cc(O)ccc2[nH]1
InChIKey: NIMIWWQLOGNYHD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of endogenous FLT3 in EOL1 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 292.29, ALogP 3.29, HBA 3, HBD 4, PSA 89.11, QED 0.43
Compound (SMILES): O=C(O)CC1CCCc2c1n(Cc1ccc(Cl)cc1)c1c(Br)cccc21
InChIKey: BTWTZWMDGIJYTQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to DP receptor
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 432.74, ALogP 6, HBA 2, HBD 1, PSA 42.23, QED 0.55
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1cc(F)cc2c1OCOC2)C(=O)c1nccs1
InChIKey: YMHYIQCGWGVPKF-ZDUSSCGKSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of F11a
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 421.45, ALogP 1.39, HBA 7, HBD 4, PSA 139.42, QED 0.22
Compound (SMILES): O=C(NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1)Nc1c(F)cccc1F
InChIKey: CDUMCUYABPSDEM-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Binding affinity to F7a/TF complex
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 470.48, ALogP 6.15, HBA 3, HBD 4, PSA 90.04, QED 0.25
Compound (SMILES): O=C(NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1)Nc1ccc(F)cc1F
InChIKey: MEPDFXYQIYJQBJ-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Binding affinity to F7a/TF complex
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 470.48, ALogP 6.15, HBA 3, HBD 4, PSA 90.04, QED 0.25
Compound (SMILES): C[C@H](c1ccc(Cl)cc1N)N1C(=O)c2cc(I)ccc2N(CCN2CCOCC2)C(=O)[C@@H]1c1ccc(Cl)cc1
InChIKey: TXTIZPFXYRRDES-CLYVBNDRSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of p53 mimicking fluorescent peptide from Hdm2 by FP assay
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 679.39, ALogP 5.8, HBA 5, HBD 1, PSA 79.11, QED 0.26
Compound (SMILES): COc1cccc2[nH]c(C(=O)c3cc4cc(O)ccc4[nH]3)cc12
InChIKey: WITFQONUDHDARX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of endogenous FLT3 in EOL1 cells
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 306.32, ALogP 3.59, HBA 3, HBD 3, PSA 78.11, QED 0.51
Compound (SMILES): COc1ccc2cc(C(=O)c3cc4cc(O)ccc4[nH]3)[nH]c2c1
InChIKey: PERVNWZNYWVYRN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of endogenous FLT3 in EOL1 cells
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 306.32, ALogP 3.59, HBA 3, HBD 3, PSA 78.11, QED 0.51
Compound (SMILES): C[S@@+]([O-])c1cccc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CCC3
InChIKey: BRVYETPRGCQZJA-WQIZZMQYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to DP receptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 415.94, ALogP 4.98, HBA 3, HBD 1, PSA 65.29, QED 0.6
Compound (SMILES): CS(=O)(=O)c1cccc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CCC3
InChIKey: LOFDECJHZOIDID-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to DP receptor
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 431.94, ALogP 4.64, HBA 4, HBD 1, PSA 76.37, QED 0.64
Compound (SMILES): O=C(NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1)Nc1ccsc1
InChIKey: HZUIOGGLVUGKGW-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Binding affinity to F7a/TF complex
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 440.53, ALogP 5.94, HBA 4, HBD 4, PSA 90.04, QED 0.27
Compound (SMILES): O=C(NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1)Nc1ccccn1
InChIKey: YDGGWOFXJUYFDS-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Binding affinity to F7a/TF complex
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 435.49, ALogP 5.27, HBA 4, HBD 4, PSA 102.93, QED 0.3
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1N)N1C(=O)c2cc(I)ccc2N(CCN2CCOCC2)C(=O)[C@H]1c1ccc(Cl)cc1
InChIKey: TXTIZPFXYRRDES-XRHLQHRESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of p53 mimicking fluorescent peptide from Hdm2 by FP assay
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 679.39, ALogP 5.8, HBA 5, HBD 1, PSA 79.11, QED 0.26
Compound (SMILES): CNC(C)(C)C/C=C/C(=O)N(C)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)CCc1cccs1
InChIKey: LRHAXAVCVRWWKU-PVBLUSGHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 491.7, ALogP 4.92, HBA 4, HBD 1, PSA 52.65, QED 0.39
Compound (SMILES): COc1cccc2cc(C(=O)c3cc4cc(O)ccc4[nH]3)[nH]c12
InChIKey: GVYNYFKEQPWOCQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of endogenous FLT3 in EOL1 cells
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 306.32, ALogP 3.59, HBA 3, HBD 3, PSA 78.11, QED 0.51
Compound (SMILES): O=C(NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1)Nc1cccnc1
InChIKey: CXUPMQGDURWIQV-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Binding affinity to F7a/TF complex
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 435.49, ALogP 5.27, HBA 4, HBD 4, PSA 102.93, QED 0.3
Compound (SMILES): Cn1c2c(c3cc(O)ccc31)CSc1cc(Br)ccc1-2
InChIKey: NFVPCRCFULFKFF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of rat AR-mediated reporter gene expression in COS7 cells
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 346.25, ALogP 4.92, HBA 3, HBD 1, PSA 25.16, QED 0.63
Compound (SMILES): O=S1(=O)NC[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2N1C1CC1
InChIKey: LOQSXWCBLGWFAE-JQOQJDEVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 517.02, ALogP 3.77, HBA 4, HBD 1, PSA 83.55, QED 0.67
Compound (SMILES): CC1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: JYGLXZOMRUYMBD-KSLUQBJVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 489.99, ALogP 4.17, HBA 4, HBD 1, PSA 80.31, QED 0.7
Compound (SMILES): O=C(O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Br)c1O
InChIKey: OQDWGOSXEJFUBG-QMMMGPOBSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 384.63, ALogP 2.05, HBA 4, HBD 2, PSA 94.91, QED 0.83
Compound (SMILES): O=C(O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)c(Cl)c(Cl)c1O
InChIKey: SMIZKRHOEQTUGE-LURJTMIESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 374.63, ALogP 2.59, HBA 4, HBD 2, PSA 94.91, QED 0.79
Compound (SMILES): O=C(O)[C@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1O
InChIKey: YYZPIAJBECQUSP-MRVPVSSYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 340.18, ALogP 1.94, HBA 4, HBD 2, PSA 94.91, QED 0.88
Compound (SMILES): CCC1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: PFBYQYZXEMYQMF-HMBBNITOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 504.02, ALogP 4.56, HBA 4, HBD 1, PSA 80.31, QED 0.66
Compound (SMILES): N#Cc1ccc(-c2ccc(S(=O)(=O)C(CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1
InChIKey: NOEGDKHKBSNSLW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 474.49, ALogP 3.14, HBA 6, HBD 1, PSA 132.61, QED 0.52
Compound (SMILES): COc1ccc(CCN(C)CC#CCN2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)cc1OC
InChIKey: MYBVXVGZZUPTPK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Antiproliferative activity against human MDR1 transfected mouse L5178Y cell line
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 520.63, ALogP 4.07, HBA 5, HBD 0, PSA 59.08, QED 0.35
Compound (SMILES): COC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1O
InChIKey: YSCYWBYBQXMPCO-VIFPVBQESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 354.21, ALogP 2.03, HBA 5, HBD 1, PSA 83.91, QED 0.84
Compound (SMILES): N#C[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1O
InChIKey: DNBIVRQVFLPTKE-QMMMGPOBSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 321.19, ALogP 2.38, HBA 4, HBD 1, PSA 81.4, QED 0.91
Compound (SMILES): O=S(=O)(c1cc(Cl)cc(Cl)c1O)N1CCC[C@H]1c1nn[nH]n1
InChIKey: PVAMJWSWTDXDMD-QMMMGPOBSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 364.21, ALogP 1.74, HBA 6, HBD 2, PSA 112.07, QED 0.86
Compound (SMILES): O=C(O)c1ccc(OCCn2c(=O)on(CC(c3ccccc3)c3ccccc3)c2=O)cc1
InChIKey: OQUWHKWPOLZCSG-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2-alpha by GLU micelle assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 446.46, ALogP 3.21, HBA 7, HBD 1, PSA 103.67, QED 0.42
Compound (SMILES): CCCNC(=O)[C@@H](NC(=O)C1CCN(C(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1
InChIKey: IMYZQJXDWZLTFZ-MHZLTWQESA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 = 96.71 nM (pChEMBL 7.010000228881836)
Descriptors: MW 551.61, ALogP 5.61, HBA 3, HBD 2, PSA 78.51, QED 0.38
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)C(CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1
InChIKey: CLASZRHZKWOEPB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 463.51, ALogP 3.58, HBA 5, HBD 1, PSA 108.82, QED 0.54
Compound (SMILES): CSc1ccc(-c2ccc(S(=O)(=O)C(CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1
InChIKey: XQDJISOXSDMORY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 495.58, ALogP 3.99, HBA 6, HBD 1, PSA 108.82, QED 0.37
Compound (SMILES): COc1ccc(CCN(C)CCCN2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)cc1OC
InChIKey: HQDHRIMGPIZFQT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Antiproliferative activity against human MDR1 transfected mouse L5178Y cell line
Measurement: IC50 = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 510.63, ALogP 4.46, HBA 5, HBD 0, PSA 59.08, QED 0.4
Compound (SMILES): O=S(=O)(c1cc(Cl)cc(Cl)c1O)N1CCCC1
InChIKey: UHKQMARVSRNCNE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 296.17, ALogP 2.48, HBA 3, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): N#C[C@@H]1CC[C@H](C#N)N1C(=O)CN[C@H]1C[C@@H]2CC[C@H]1C2
InChIKey: PVPLFBQTPZGUAC-BJJPWKGXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 272.35, ALogP 1.17, HBA 4, HBD 1, PSA 79.92, QED 0.84
Compound (SMILES): CC(C)(NCC(=O)N1[C@H](C#N)CC[C@@H]1C#N)c1ccccc1
InChIKey: HNYKHFDVHONSNU-GASCZTMLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 296.37, ALogP 1.92, HBA 4, HBD 1, PSA 79.92, QED 0.92
Compound (SMILES): Cc1ccc(C#Cc2ccc(SC(CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1
InChIKey: KTYYQUGYTGYWLG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 455.54, ALogP 4.63, HBA 4, HBD 1, PSA 74.68, QED 0.33
Compound (SMILES): CCc1ccc(C#Cc2ccc(SC(CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1
InChIKey: PFPAVZNBPUOGBR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 469.56, ALogP 4.88, HBA 4, HBD 1, PSA 74.68, QED 0.3
Compound (SMILES): COc1ccc(CCN(C)CCN2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)cc1OC
InChIKey: SQDWWHCSJBNTLV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Antiproliferative activity against human MDR1 transfected mouse L5178Y cell line
Measurement: IC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 496.61, ALogP 4.07, HBA 5, HBD 0, PSA 59.08, QED 0.44
Compound (SMILES): CC(=O)Nc1cccc(N2CCN(CCCCNS(=O)(=O)c3ccc(C)cc3)CC2)c1
InChIKey: GDSVOHILVQPEJQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor in HEK293 cells
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 444.6, ALogP 2.83, HBA 5, HBD 2, PSA 81.75, QED 0.58
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cc(Br)ccc1O
InChIKey: ARKQCBSGSQCIEZ-YWEYNIOJSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of human recombinant PRL-3
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 316.2, ALogP 2.64, HBA 4, HBD 2, PSA 49.33, QED 0.62
Compound (SMILES): COC[C@H]1CCCN1C1=C(C(=O)OC)C2(C(=O)OC)Sc3ccccc3C12
InChIKey: UNAMQNCWXYHUFL-BPZZSBNFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase in 293T cells
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 389.47, ALogP 2.34, HBA 7, HBD 0, PSA 65.07, QED 0.72
Compound (SMILES): COC[C@H]1CCCN1C1=C(C(=O)OC)[C@]2(C(=O)OC)Sc3ccccc3[C@H]12
InChIKey: UNAMQNCWXYHUFL-ASNKJTAVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase in 293T cells
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 389.47, ALogP 2.34, HBA 7, HBD 0, PSA 65.07, QED 0.72
Compound (SMILES): CCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C
InChIKey: JSGMPWLDSQFOIU-YLKYAQCOSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin like activity of proteasome
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 575.71, ALogP 0.8, HBA 8, HBD 6, PSA 202.94, QED 0.12
Compound (SMILES): O=C(O)Cc1ccc(SCc2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)c(Cl)c1
InChIKey: SZHPFMIWQSAUEO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on human PPARalpha transactivation in 293T cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.98, ALogP 9.63, HBA 2, HBD 1, PSA 37.3, QED 0.17
Compound (SMILES): CCCCn1c(=O)n(C/C=C/COc2ccc(C(=O)O)cc2)c(=O)n(C(c2ccccc2)c2ccccc2)c1=O
InChIKey: FQFAOKLTNKOROW-ZHACJKMWSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2-alpha by GLU micelle assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 541.6, ALogP 3.94, HBA 8, HBD 1, PSA 112.53, QED 0.27
Compound (SMILES): COC[C@H]1CCCN1C1=C(C(=O)OC)[C@@]2(C(=O)OC)Sc3ccccc3[C@@H]12
InChIKey: UNAMQNCWXYHUFL-RAJNIJHNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase in 293T cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 389.47, ALogP 2.34, HBA 7, HBD 0, PSA 65.07, QED 0.72
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC6C=NOC6C(C)(C)C5CC[C@]43C)[C@@H]2C1
InChIKey: DOFHSVISBGLOLB-QBFDNVNOSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle GPa
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 481.72, ALogP 7.48, HBA 3, HBD 1, PSA 58.89, QED 0.39
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CCC4[C@@]5(C)C/C(=N\OCc6ccccc6)C(=O)C(C)(C)C5CC[C@]43C)[C@@H]2C1
InChIKey: FZUUGIRJEFEFDU-DVGSIUEUSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle GPa
Measurement: IC50 = 61300 nM (pChEMBL 4.210000038146973)
Descriptors: MW 663.94, ALogP 10.28, HBA 5, HBD 0, PSA 64.96, QED 0.18
Compound (SMILES): O=C(CNC(=O)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1)N[C@H](C(=O)NCc1ccccc1)c1ccccc1
InChIKey: PJJVMSPRGRVTNB-UMSFTDKQSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 664.68, ALogP 6.53, HBA 4, HBD 4, PSA 116.4, QED 0.13
Compound (SMILES): O=C(N[C@H](C(=O)N1CCCCC1)c1ccccc1)C1CCN(C(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1
InChIKey: ZVOCANKCVWFIAY-LJAQVGFWSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 = 95.89 nM (pChEMBL 7.019999980926514)
Descriptors: MW 577.65, ALogP 6.09, HBA 3, HBD 1, PSA 69.72, QED 0.39
Compound (SMILES): CCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C
InChIKey: NTQHQJQYFBCDLD-BRYGMPRLSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin like activity of proteasome
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 559.71, ALogP 1.1, HBA 7, HBD 5, PSA 182.71, QED 0.14
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cc2ccccc2cc1OCc1ccccc1
InChIKey: OFBLVZYXIJAZSY-UNOMPAQXSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of human recombinant PRL-3
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 377.49, ALogP 4.91, HBA 4, HBD 1, PSA 38.33, QED 0.52
Compound (SMILES): O=C(O)c1ccc(OCCn2c(=O)on(C(Cc3ccccc3)Cc3ccccc3)c2=O)cc1
InChIKey: XOSSSDNIIXVPOA-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2-alpha by GLU micelle assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 460.49, ALogP 3.41, HBA 7, HBD 1, PSA 103.67, QED 0.39
Compound (SMILES): O=C(O)c1cccc(OCCn2c(=O)on(CC(c3ccccc3)c3ccccc3)c2=O)c1
InChIKey: DUOKNJQUBFCDBN-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2-alpha by GLU micelle assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 446.46, ALogP 3.21, HBA 7, HBD 1, PSA 103.67, QED 0.42
Compound (SMILES): NCc1ccc(CCCNCCNS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: XXLQDUXYQQSPMF-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 397.54, ALogP 2.8, HBA 4, HBD 3, PSA 84.22, QED 0.46
Compound (SMILES): O=C(O)c1ccc(OCCn2c(=O)on(CC(c3ccccc3)c3ccccc3)c2=O)cc1O
InChIKey: BIVZMQVLMQKFGX-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2-alpha by GLU micelle assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 462.46, ALogP 2.92, HBA 8, HBD 2, PSA 123.9, QED 0.39
Compound (SMILES): Cn1c2c(c3cc(Cl)ccc31)CSc1ccccc1-2
InChIKey: AUNBGSYPDSLFCQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of rat AR-mediated reporter gene expression in COS7 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 285.8, ALogP 5.1, HBA 2, HBD 0, PSA 4.93, QED 0.56
Compound (SMILES): Cn1c2c(c3cc(F)ccc31)CSc1ccccc1-2
InChIKey: SCFFOGWOGJACFA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of rat AR-mediated reporter gene expression in COS7 cells
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 269.34, ALogP 4.59, HBA 2, HBD 0, PSA 4.93, QED 0.58
Compound (SMILES): O=C(O)[C@@H]1CSCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1O
InChIKey: RBQJYPYYMZHKHT-ZETCQYMHSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 358.22, ALogP 1.85, HBA 5, HBD 2, PSA 94.91, QED 0.86
Compound (SMILES): O=C(O)[C@H]1CSCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1O
InChIKey: RBQJYPYYMZHKHT-SSDOTTSWSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 358.22, ALogP 1.85, HBA 5, HBD 2, PSA 94.91, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)OC[C@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)N[C@H]3CC(=O)OC3O)C2=O)cc1
InChIKey: VATKEWWEOBAUMS-ODCDIBDESA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant FP2A fused with maltose binding protein
Measurement: IC50 = 8790 nM (pChEMBL 5.059999942779541)
Descriptors: MW 572.57, ALogP 2.25, HBA 9, HBD 3, PSA 155.86, QED 0.35
Compound (SMILES): O=C(O)c1ccc(OCCn2c(=O)n(-c3ccccc3)c(=O)n(C(c3ccccc3)c3ccccc3)c2=O)cc1
InChIKey: NIPDORAGKIKKDQ-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2-alpha by GLU micelle assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 535.56, ALogP 3.58, HBA 8, HBD 1, PSA 112.53, QED 0.31
Compound (SMILES): O=C1CC(Nc2ccc(N3CCOCC3)cc2)C(=O)N1Cc1ccccc1
InChIKey: GNMKEYURHSBEDV-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.43, ALogP 2.26, HBA 5, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): Cn1c2c(c3ccc(O)cc31)CSc1ccccc1-2
InChIKey: YMGBIUHIDHFAHZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of rat AR-mediated reporter gene expression in COS7 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 267.35, ALogP 4.16, HBA 3, HBD 1, PSA 25.16, QED 0.66
Compound (SMILES): O=C(N[C@H](C(=O)N1CCCCC1)c1ccccc1)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)nc1
InChIKey: ACCKZBXGZDAHAK-LJAQVGFWSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 586.61, ALogP 6.5, HBA 4, HBD 2, PSA 91.4, QED 0.26
Compound (SMILES): O=C(N[C@H](C(=O)N1CCOCC1)c1ccccc1)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)nc1
InChIKey: GDMLWHWGVVTXIM-NDEPHWFRSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 = 69.39 nM (pChEMBL 7.159999847412109)
Descriptors: MW 588.59, ALogP 5.35, HBA 5, HBD 2, PSA 100.63, QED 0.3
Compound (SMILES): O=C(O)c1ccc(OCCn2c(=O)n(Cc3ccccc3)c(=O)n(CC(c3ccccc3)c3ccccc3)c2=O)cc1
InChIKey: WJFUJKZYTROQKO-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2-alpha by GLU micelle assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 563.61, ALogP 3.83, HBA 8, HBD 1, PSA 112.53, QED 0.26
Compound (SMILES): O=C(CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21)N[C@H]1CC(=O)OC1O
InChIKey: QLWNXBHMFFRULE-BBCCDPPWSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant FP2A fused with maltose binding protein
Measurement: IC50 = 15040 nM (pChEMBL 4.820000171661377)
Descriptors: MW 576.99, ALogP 2.89, HBA 8, HBD 3, PSA 146.63, QED 0.37
Compound (SMILES): C#CC1(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)CCCCC1
InChIKey: UUPADPNLDUZSGQ-OKILXGFUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 284.36, ALogP 1.32, HBA 4, HBD 1, PSA 79.92, QED 0.79
Compound (SMILES): COc1ccc(-c2cc(COc3ccc(OCC(=O)O)c(C)c3)cc(-c3ccc(OC)cc3)c2)cc1
InChIKey: HEWBHWRCWQCEDQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on human PPARalpha transactivation in 293T cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.55, ALogP 6.39, HBA 5, HBD 1, PSA 74.22, QED 0.28
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc(O)c(O)c2)n1
InChIKey: GYSSMOSVLZXNJL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 292.32, ALogP 1.88, HBA 7, HBD 3, PSA 103.54, QED 0.34
Compound (SMILES): Oc1nc2ccc(Cl)cc2c(N[C@@H]2CCNC2)c1-c1nc2ccccc2[nH]1
InChIKey: JRIHGYFVJLYMSJ-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 379.85, ALogP 3.91, HBA 5, HBD 4, PSA 85.86, QED 0.43
Compound (SMILES): CC(=O)Nc1cccc(N2CCN(CCCCNS(=O)(=O)c3ccc(F)cc3)CC2)c1
InChIKey: XTYRATUPWPIEHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor in HEK293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 448.56, ALogP 2.66, HBA 5, HBD 2, PSA 81.75, QED 0.58
Compound (SMILES): CC(=O)Nc1cccc(N2CCN(CCCCNS(=O)(=O)C3CCCCC3)CC2)c1
InChIKey: CDYPPCDOSCBLSH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor in HEK293 cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 436.62, ALogP 2.8, HBA 5, HBD 2, PSA 81.75, QED 0.58
Compound (SMILES): Cc1cc(OCc2cc(-c3ccc(N(C)C)cc3)cc(-c3ccc(N(C)C)cc3)c2)ccc1OCC(=O)O
InChIKey: WJMQHSYBNZQVQA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on human PPARalpha transactivation in 293T cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.63, ALogP 6.5, HBA 5, HBD 1, PSA 62.24, QED 0.26
Compound (SMILES): Cc1cc(OCc2cc(-c3ccc(Cl)cc3)cc(-c3ccc(Cl)cc3)c2)ccc1OCC(=O)O
InChIKey: BHBKYCXEDQWJEZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on human PPARalpha transactivation in 293T cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.39, ALogP 7.68, HBA 3, HBD 1, PSA 55.76, QED 0.27
Compound (SMILES): O=C(CC1CCN(C(=O)c2cccc(C#Cc3ccccn3)c2)CC1)Nc1ccc(F)cc1
InChIKey: PFOMIAQBONXLRP-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of human NK1 receptor expressed in U373MG cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 441.51, ALogP 4.5, HBA 3, HBD 1, PSA 62.3, QED 0.61
Compound (SMILES): COC(=O)C1=C(N2CCCCC2)C2c3ccccc3SC12C(=O)OC
InChIKey: LKDSIRXDWPTAGQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase in 293T cells
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 359.45, ALogP 2.71, HBA 6, HBD 0, PSA 55.84, QED 0.77
Compound (SMILES): COC(=O)C1=C(N2CCCCC2)[C@H]2c3ccccc3S[C@@]12C(=O)OC
InChIKey: LKDSIRXDWPTAGQ-AUUYWEPGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase in 293T cells
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 359.45, ALogP 2.71, HBA 6, HBD 0, PSA 55.84, QED 0.77
Compound (SMILES): CC(=O)Nc1cccc(N2CCN(CCCCNS(=O)(=O)C(C)C)CC2)c1
InChIKey: CPBIWHVJLGAGPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor in HEK293 cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 396.56, ALogP 1.87, HBA 5, HBD 2, PSA 81.75, QED 0.62
Compound (SMILES): CC(=O)Nc1cccc(N2CCN(CCCCNS(=O)(=O)CC3CCCCC3)CC2)c1
InChIKey: SPWZXWDPAWDKQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5HT1A receptor in rat cortex membrane
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 450.65, ALogP 3.05, HBA 5, HBD 2, PSA 81.75, QED 0.54
Compound (SMILES): O=C(c1cc2cc(O)ccc2[nH]1)c1cc2c(F)cccc2[nH]1
InChIKey: PSNYTMURLBIIQI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of endogenous FLT3 in EOL1 cells
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 294.29, ALogP 3.72, HBA 2, HBD 3, PSA 68.88, QED 0.49
Compound (SMILES): COC(=O)C1=C(N2CCCCC2)[C@@H]2c3ccccc3S[C@]12C(=O)OC
InChIKey: LKDSIRXDWPTAGQ-LIRRHRJNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase in 293T cells
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 359.45, ALogP 2.71, HBA 6, HBD 0, PSA 55.84, QED 0.77
Compound (SMILES): COC(=O)C1=C(N2CCC2)C2c3ccccc3SC12C(=O)OC
InChIKey: YZYXKPZLHQWORG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase in 293T cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.39, ALogP 1.93, HBA 6, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): O=C(c1cc2cc(O)ccc2[nH]1)c1cc2cc(F)ccc2[nH]1
InChIKey: SAQMSZICCVWJSF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of endogenous FLT3 in EOL1 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 294.29, ALogP 3.72, HBA 2, HBD 3, PSA 68.88, QED 0.49
Compound (SMILES): O=C(c1cc2cc(O)ccc2[nH]1)c1cc2ccc(F)cc2[nH]1
InChIKey: UHJOVIVOGXTZRZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of endogenous FLT3 in EOL1 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 294.29, ALogP 3.72, HBA 2, HBD 3, PSA 68.88, QED 0.49
Compound (SMILES): O=C(CN1C(=O)[C@@H](COC(=O)Nc2cccc3ccccc23)N=C(c2ccccc2)c2ccccc21)N[C@H]1CC(=O)OC1O
InChIKey: ZOMRMWPDDSFNMK-YNYZQZDBSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant FP2A fused with maltose binding protein
Measurement: IC50 = 11190 nM (pChEMBL 4.949999809265137)
Descriptors: MW 592.61, ALogP 3.39, HBA 8, HBD 3, PSA 146.63, QED 0.28
Compound (SMILES): CCC(CC)(c1ccc(OCC(=O)O)c(C)c1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C(C)C)c(C)c1
InChIKey: IMYFRSPHGWDSMW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human recombinant FXR by transactivation of TK-MH100x4-LUC reporter gene in HEK293 cells
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 610.58, ALogP 9.54, HBA 5, HBD 1, PSA 81.79, QED 0.17
Compound (SMILES): O=C(O)c1ccc(OCCCn2c(=O)on(CC(c3ccccc3)c3ccccc3)c2=O)cc1
InChIKey: CDMMGNKHOBBNTC-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2-alpha by GLU micelle assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 460.49, ALogP 3.6, HBA 7, HBD 1, PSA 103.67, QED 0.36
Compound (SMILES): CN(CCc1ccccc1NS(C)(=O)=O)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N
InChIKey: BOSXPQNYNMINOQ-MGUPHCMFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 564.75, ALogP 3.97, HBA 5, HBD 2, PSA 112.81, QED 0.32
Compound (SMILES): O=C(O)c1ccc(OCCCCn2c(=O)on(CC(c3ccccc3)c3ccccc3)c2=O)cc1
InChIKey: BQWRHQFHLIRAEB-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2-alpha by GLU micelle assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.51, ALogP 3.99, HBA 7, HBD 1, PSA 103.67, QED 0.33
Compound (SMILES): CCC1(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)CCCCC1
InChIKey: DEVQGZLSBMTFQL-OKILXGFUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 288.4, ALogP 2.1, HBA 4, HBD 1, PSA 79.92, QED 0.86
Compound (SMILES): CN(CCc1cccs1)C(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)N(C)C(=O)/C=C/CC(C)(C)N
InChIKey: XYTIFQRQPIRQKL-LNFHGXOESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 503.71, ALogP 5.17, HBA 4, HBD 1, PSA 66.64, QED 0.37
Compound (SMILES): CCn1c(=O)n(C/C=C/COc2ccc(C(=O)O)cc2)c(=O)n(C(c2ccccc2)c2ccccc2)c1=O
InChIKey: KRYRYQRKHMRVEY-MDZDMXLPSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2-alpha by GLU micelle assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 513.55, ALogP 3.16, HBA 8, HBD 1, PSA 112.53, QED 0.33
Compound (SMILES): CCNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CCCCNC(=O)c1c[nH]cn1)c1ccccc1
InChIKey: RJXBZPLCHUDNKA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP by ATPase assay
Measurement: IC50 = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 494.55, ALogP 4.32, HBA 4, HBD 3, PSA 102.48, QED 0.39
Compound (SMILES): CN(C)C(=O)N1N=C(c2cc(F)ccc2F)CC1(CCCN)c1ccccc1
InChIKey: OHLDJJXRTLZQSU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP by ATPase assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 386.45, ALogP 3.69, HBA 3, HBD 1, PSA 61.93, QED 0.85
Compound (SMILES): N#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC12CC3(F)CC(F)(CC(F)(C3)C1)C2
InChIKey: GJBVACWPVOXBNV-BTXVZVFQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 366.39, ALogP 2.23, HBA 4, HBD 1, PSA 79.92, QED 0.83
Compound (SMILES): CC(C)C(C)(C)NCC(=O)N1[C@H](C#N)CC[C@@H]1C#N
InChIKey: WBAKYEAKKMPAGK-TXEJJXNPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 262.36, ALogP 1.42, HBA 4, HBD 1, PSA 79.92, QED 0.83
Compound (SMILES): CCC(C)(CC)NCC(=O)N1[C@H](C#N)CC[C@@H]1C#N
InChIKey: NEXVNGWOJXGHQZ-TXEJJXNPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 262.36, ALogP 1.56, HBA 4, HBD 1, PSA 79.92, QED 0.82
Compound (SMILES): CNC(C)(C)C/C=C/C(=O)N(C)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)CCc1ccccc1OCCO
InChIKey: GYIPHGRIGGSXCL-BVEXFFHSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 545.72, ALogP 4.23, HBA 5, HBD 2, PSA 82.11, QED 0.3
Compound (SMILES): C=CCn1c(=O)n(C/C=C/COc2ccc(C(=O)O)cc2)c(=O)n(C(c2ccccc2)c2ccccc2)c1=O
InChIKey: WVFSXGQVNIXCQN-MDZDMXLPSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2-alpha by GLU micelle assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 525.56, ALogP 3.33, HBA 8, HBD 1, PSA 112.53, QED 0.3
Compound (SMILES): O=S(=O)(Nc1ccc(Cl)cc1O)c1ccccc1
InChIKey: RONKFMHPAFRXHH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of Her2 in SKBr3 cells by ELISA
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 283.74, ALogP 2.85, HBA 3, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): NCCCC1(c2ccccc2)CC(c2cc(F)ccc2F)=NN1C(=O)N1CCC1
InChIKey: HRTBWTOXJOXCCB-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP by ATPase assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 398.46, ALogP 3.83, HBA 3, HBD 1, PSA 61.93, QED 0.83
Compound (SMILES): Cn1c2c(c3cc(F)ccc31)CSc1cc(C(F)(F)F)ccc1-2
InChIKey: UMHPBDUKBKGHIB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of rat AR-mediated reporter gene expression in COS7 cells
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 337.34, ALogP 5.61, HBA 2, HBD 0, PSA 4.93, QED 0.48
Compound (SMILES): CCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)c1cccc(O)c1C)C(C)C
InChIKey: PWQJCQOSOVJZKC-KFMGUWMRSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin like activity of proteasome
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 546.67, ALogP 1.86, HBA 7, HBD 5, PSA 176.92, QED 0.16
Compound (SMILES): O=C(NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1)Nc1ccc(F)c(F)c1
InChIKey: MFJVRTDRPUINIX-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Binding affinity to F7a/TF complex
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 470.48, ALogP 6.15, HBA 3, HBD 4, PSA 90.04, QED 0.25
Compound (SMILES): O=C(CN1C(=O)[C@@H](COC(=O)Nc2ccccc2)N=C(c2ccccc2)c2ccccc21)N[C@H]1CC(=O)OC1O
InChIKey: RBUUTHGOZDFVFV-BBCCDPPWSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant FP2A fused with maltose binding protein
Measurement: IC50 = 21540 nM (pChEMBL 4.670000076293945)
Descriptors: MW 542.55, ALogP 2.24, HBA 8, HBD 3, PSA 146.63, QED 0.39
Compound (SMILES): COc1ccc(O)c(-c2c[nH]nc2-c2cccs2)c1
InChIKey: MHOPYYGOSLBROC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 272.33, ALogP 3.52, HBA 4, HBD 2, PSA 58.14, QED 0.77
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccn(S(=O)(=O)c4ccccc4)c3)C[C@]21C
InChIKey: KQLLWKGWZFMFCL-ZZIVESEQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human mu opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 571.65, ALogP 3.45, HBA 10, HBD 0, PSA 135.04, QED 0.39
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2c(N[C@@H]2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1
InChIKey: MOVBBVMDHIRCTG-LJQANCHMSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 (unknown origin) expressed in Sf9 insect cells using biotinylated cdc25c peptide as substrate in presence of 33P-gamma-labeled ATP by radioactive method
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 419.92, ALogP 4.23, HBA 4, HBD 3, PSA 76.81, QED 0.46