lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc2ccccc12
InChIKey: IABHSDAIYWDTNI-GOBOWQCMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against rat brain Opioid receptor mu 1 using [3H]DAMGO radioligand
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 578.71, ALogP 4.39, HBA 5, HBD 4, PSA 124.76, QED 0.23
Compound (SMILES): CCN([C@H]1CCN(Cc2cccc(C(=N)N)c2)C1=O)S(=O)(=O)c1ccc2ccc(OC)cc2c1
InChIKey: KUYFSDVFEZFXRY-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the inhibition of human Coagulation factor Xa
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 480.59, ALogP 2.94, HBA 5, HBD 2, PSA 116.79, QED 0.38
Compound (SMILES): CC(C)C(=O)Nc1ccccc1SSc1ccccc1NC(=O)C(C)C
InChIKey: OFHBVALSWFOTAY-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: In vitro concentration required to inhibit 50% of cholesteryl ester transfer protein mediated cholesteryl ester transfer from HDL to VLDL and LDL in human plasma
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 388.56, ALogP 5.68, HBA 4, HBD 2, PSA 58.2, QED 0.6
Compound (SMILES): O=C1C[C@H](O)C[C@@H](C=C2c3ccccc3C=Cc3ccccc32)O1
InChIKey: VNEIWOVPLCNDAZ-SJORKVTESA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibitory activity against HMG CoA reductase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 318.37, ALogP 3.67, HBA 3, HBD 1, PSA 46.53, QED 0.7
Compound (SMILES): O=C1C[C@H](O)C[C@@H](/C=C/c2cccc3ccc4ccccc4c23)O1
InChIKey: BRQUCHLWPZMOAV-NDZBKKTDSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibitory activity against HMG CoA reductase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 318.37, ALogP 4.07, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): COCCN(C)c1nc(N)c(CN)c(-c2ccc(Cl)cc2Cl)n1
InChIKey: GMBQUUCZMIXCEQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in baculovirus system
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 356.26, ALogP 2.57, HBA 6, HBD 2, PSA 90.29, QED 0.83
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(C)[C@H]3CCN(Cc4cc(C(=N)N)ccc4NC(C)=O)C3=O)cc2c1
InChIKey: XGLNNPQGQSORDQ-DEOSSOPVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa
Measurement: Ki = 919 nM (pChEMBL 6.039999961853027)
Descriptors: MW 523.62, ALogP 2.51, HBA 6, HBD 3, PSA 145.89, QED 0.31
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc(O)cc2)CCC3)n1
InChIKey: QNZSQJBDZIOEAN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against TGF-beta type I receptor
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 291.35, ALogP 3.57, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): Clc1ccc(-c2c[nH]c(-c3cccnc3)n2)cc1Cl
InChIKey: XVHHBSVNXFSVQY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using [125I]-PYY as radioligand in baculovirus-infected Sf9 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 290.15, ALogP 4.45, HBA 2, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): Cc1[nH]c(-c2cccnc2)nc1-c1ccc(Cl)cc1
InChIKey: RPMBZXJRIHFJQC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using [125I]-PYY as radioligand in baculovirus-infected Sf9 cells
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 269.74, ALogP 4.1, HBA 2, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): N#Cc1ccc(-c2c[nH]c(-c3cccnc3)n2)cc1
InChIKey: ZAMPWUGMBYZMCM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using [125I]-PYY as radioligand in baculovirus-infected Sf9 cells
Measurement: Ki = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 246.27, ALogP 3.01, HBA 3, HBD 1, PSA 65.36, QED 0.76
Compound (SMILES): NC(=O)N(O)CC1=Cc2cc(Oc3ccccc3)ccc2OC1c1ccccc1
InChIKey: AGWZVHUGWRALAD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of 5-hydroxyeicosatetraenoic acid (5-HETE) formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 388.42, ALogP 4.77, HBA 4, HBD 2, PSA 85.02, QED 0.49
Compound (SMILES): CC1Oc2ccc(Oc3ccccc3)cc2C=C1CN(O)C(N)=O
InChIKey: FIGIZBVLAXGLJQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of 5-hydroxyeicosatetraenoic acid (5-HETE) formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 326.35, ALogP 3.41, HBA 4, HBD 2, PSA 85.02, QED 0.67
Compound (SMILES): Cc1nc(O)c(C#N)c2c1CCCC2
InChIKey: UELWLLSJFNZKKZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 188.23, ALogP 1.85, HBA 3, HBD 1, PSA 56.91, QED 0.68
Compound (SMILES): CCOc1ccc(-c2nc(-c3cccc(C(=O)O)n3)cs2)cc1OCC
InChIKey: XDBHURGONHZNJF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using [3H]-cAMP or [3H]-cGMP incubated for 30 mins by scintillation counting method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 370.43, ALogP 4.37, HBA 6, HBD 1, PSA 81.54, QED 0.67
Compound (SMILES): COc1cc(C(=O)O)ccc1O
InChIKey: WKOLLVMJNQIZCI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 168.15, ALogP 1.1, HBA 3, HBD 2, PSA 66.76, QED 0.69
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(Cc3ccccn3)[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: XGFMLZFAPRIIRL-MHZLTWQESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the inhibition of human Coagulation factor Xa
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 543.65, ALogP 3.52, HBA 6, HBD 2, PSA 129.68, QED 0.25
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(Cc3cccs3)[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: PFOXVVFRJCZIDL-SANMLTNESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the inhibition of human Coagulation factor Xa
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 548.69, ALogP 4.19, HBA 6, HBD 2, PSA 116.79, QED 0.24
Compound (SMILES): CC(C)c1cccc(-c2nn3c(c2-c2ccnc4ccccc24)CCC3)n1
InChIKey: MYNYRQXACWERLQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against TGF-beta type I receptor
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 354.46, ALogP 5.23, HBA 4, HBD 0, PSA 43.6, QED 0.51
Compound (SMILES): COc1ccc(-c2c(-c3cccc(C)n3)nn3c2CCC3)cc1
InChIKey: KDTGGLVKRRYDIW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against TGF-beta type I receptor
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 305.38, ALogP 3.88, HBA 4, HBD 0, PSA 39.94, QED 0.74
Compound (SMILES): CCC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: YSFRXMSOTXOZQZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity on Gal4 chimeric human Peroxisome proliferator activated receptor delta expressed in CHO-K1 cells
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): CCCC[C@H](CC(=O)NN)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
InChIKey: BHSQAPDDBWMWPW-DGCLKSJQSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Compound was evaluated for inhibition of peptide deformylase, PDF.Ni of Escherichia coli
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 328.46, ALogP 0.79, HBA 4, HBD 3, PSA 104.53, QED 0.35
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(C)[C@@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)cc2c1
InChIKey: BKGPGDSCCKKTNT-JOCHJYFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the inhibition of human Coagulation factor Xa
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 466.56, ALogP 2.55, HBA 5, HBD 2, PSA 116.79, QED 0.41
Compound (SMILES): O=C(NCc1ccccc1)c1cc(-c2ccccc2)c2ccccc2n1
InChIKey: HANYPBLKEOAUEY-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory activity against specific binding of [3H]-CB 34 to peripheral benzodiazepine receptor in rat cortical membranes was evaluated
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 338.41, ALogP 4.83, HBA 2, HBD 1, PSA 41.99, QED 0.58
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)C2=O)c1
InChIKey: WXZIYNDDAWDJNV-QFIPXVFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the inhibition of human Coagulation factor Xa
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 464.55, ALogP 2.84, HBA 5, HBD 3, PSA 125.58, QED 0.35
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccc(Cl)cc4c3)C2=O)c1
InChIKey: HPFDKVVIHIMWJC-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the inhibition of human Coagulation factor Xa
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 456.95, ALogP 2.86, HBA 4, HBD 3, PSA 116.35, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CS)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: UXOKZPKAOFFEOO-FILDDKTMSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 147.23 nM (pChEMBL 6.829999923706055)
Descriptors: MW 963.17, ALogP -4.37, HBA 15, HBD 15, PSA 399.9, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: YOXMMAGRYRIJHD-YQOXGYPXSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 159.96 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1062.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)CC)C(=O)O
InChIKey: MOKUAJMMHFYAPC-VNWVJJJZSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 130.02 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1099.41
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C
InChIKey: CRFMQBOEAUTZAI-VZZHLWSSSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 147.23 nM (pChEMBL 6.829999923706055)
Descriptors: MW 1046.22
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: HRFGOJRIGDIXEJ-UPXUVCGYSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 161.06 nM (pChEMBL 6.789999961853027)
Descriptors: MW 993.15, ALogP -5.12, HBA 16, HBD 15, PSA 437.2, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: KCIOSMFMQURBKG-OPPRWCRPSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 827.94 nM (pChEMBL 6.079999923706055)
Descriptors: MW 969.11, ALogP -1.39, HBA 12, HBD 11, PSA 351.86, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)O
InChIKey: LCZQYCJQZFDPNB-BWLHFABRSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 944.06 nM (pChEMBL 6.03000020980835)
Descriptors: MW 1258.45
Compound (SMILES): O=C(O)CC(O)(CSCCCCCS(=O)(=O)c1ccc(Cl)cc1Cl)C(=O)O
InChIKey: AJRSEBQZSZBWGP-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16638
Assay: Inhibitory activity against rat ATP-citrate lyase activity by the maleate dehydrogenase catalyzed reduction of oxaloacetate by NADH.
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 459.37, ALogP 2.96, HBA 6, HBD 3, PSA 128.97, QED 0.41
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KKLJGAZXRLWHMB-UFYCRDLUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against rat brain Opioid receptor mu 1 using [3H]DAMGO radioligand
Measurement: Ki = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 424.5, ALogP 0.47, HBA 5, HBD 4, PSA 138.75, QED 0.49
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc2ccccc12
InChIKey: ZKUFUBSWAQIBLU-BKHJTQGXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against rat brain Opioid receptor mu 1 using [3H]DAMGO radioligand
Measurement: Ki = 2.41 nM (pChEMBL 8.619999885559082)
Descriptors: MW 550.66, ALogP 3.77, HBA 5, HBD 4, PSA 124.76, QED 0.25
Compound (SMILES): CCCC[C@H](CC(=O)O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
InChIKey: VJKYJFYVYYDYKV-DGCLKSJQSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Compound was evaluated for inhibition of peptide deformylase, PDF.Ni of Escherichia coli
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 314.43, ALogP 1.89, HBA 3, HBD 2, PSA 86.71, QED 0.72
Compound (SMILES): CCCC[C@H](CN(O)C(N)=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
InChIKey: WQEWYIKQXRBNQZ-VXGBXAGGSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Compound was evaluated for inhibition of peptide deformylase, PDF.Ni of Escherichia coli
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 344.46, ALogP 1.18, HBA 4, HBD 3, PSA 115.97, QED 0.45
Compound (SMILES): CCOC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: BXQUHZRMBBJMQI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human Peroxisome proliferator activated receptor alpha expressed in CHO-K1 cells
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 425.4, ALogP 3.68, HBA 4, HBD 2, PSA 84.86, QED 0.64
Compound (SMILES): CCCc1cncn1CC1CC1
InChIKey: VLXHLSJQSVWHEE-UHFFFAOYSA-N
Target: Camphor 5-monooxygenase (SINGLE PROTEIN), Pseudomonas putida
UniProt: P00183
Assay: Inhibition of L244A mutant cytochrome P450cam expressed in Escherichia coli
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 164.25, ALogP 2.25, HBA 2, HBD 0, PSA 17.82, QED 0.67
Compound (SMILES): c1cn(CC2CCCCC2)cn1
InChIKey: KMPWYLDBCZNFAK-UHFFFAOYSA-N
Target: Camphor 5-monooxygenase (SINGLE PROTEIN), Pseudomonas putida
UniProt: P00183
Assay: Inhibition of wild type cytochrome P450cam expressed in Escherichia coli
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 164.25, ALogP 2.46, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): Cc1c(C(=O)NCc2ccccc2)cc2ccccc2c1-c1ccccc1
InChIKey: BTWSOACHIJCWAV-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory activity against specific binding of [3H]-CB 34 to peripheral benzodiazepine receptor in rat cortical membranes was evaluated
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 351.45, ALogP 5.75, HBA 1, HBD 1, PSA 29.1, QED 0.5
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(Cc4ccccc4)cc3)C2=O)c1
InChIKey: BENNFWFIHBQCIH-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the inhibition of human Coagulation factor Xa
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 462.58, ALogP 2.64, HBA 4, HBD 3, PSA 116.35, QED 0.35
Compound (SMILES): CC1=C(CO)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
InChIKey: NICJCIQSJJKZAH-AWEZNQCLSA-N
Target: Prostaglandin reductase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97584
Assay: Cytotoxicity against HEK293 cells transfected with recombinant AOR by MTT assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 246.31, ALogP 1.67, HBA 3, HBD 2, PSA 57.53, QED 0.74
Compound (SMILES): c1ccc(-c2c[nH]c(-c3ccccn3)n2)cc1
InChIKey: ZSKSAWIHWQEFNO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using [125I]-PYY as radioligand in baculovirus-infected Sf9 cells
Measurement: Ki = 1449 nM (pChEMBL 5.840000152587891)
Descriptors: MW 221.26, ALogP 3.14, HBA 2, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): COc1ccc(CCC(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIKey: OPNLJSCRNOGSIM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human Peroxisome proliferator activated receptor alpha expressed in CHO-K1 cells
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 381.35, ALogP 3.66, HBA 3, HBD 2, PSA 75.63, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: VGTNAKZPSDKMJB-QXQRETIQSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1100.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: RALQHYRABRXLBV-RMGSDILWSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 21.98 nM (pChEMBL 7.659999847412109)
Descriptors: MW 938, ALogP -5.1, HBA 15, HBD 14, PSA 405.55, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: JMGPMAQDFZRAPE-YHLQJTEESA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1080.3
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC[C@H](C[C@H](C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: MEGVWTLKRYCWEG-BHBYDHKZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Concentration required to inhibit [125I]-MIP-1 alpha binding to C-C chemokine receptor type 5
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 619.78, ALogP 6.61, HBA 7, HBD 0, PSA 110.06, QED 0.11
Compound (SMILES): NC(=O)N(O)CC1=Cc2cc(Oc3ccc(F)cc3)ccc2OC1
InChIKey: SRDYWARPTRRGIS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of 5-hydroxyeicosatetraenoic acid (5-HETE) formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 330.31, ALogP 3.16, HBA 4, HBD 2, PSA 85.02, QED 0.67
Compound (SMILES): COc1ccc(CC(C(=O)O)C(C)C)cc1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIKey: IBDGAOTUTCCWQU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human Peroxisome proliferator activated receptor alpha expressed in CHO-K1 cells
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 423.43, ALogP 4.54, HBA 3, HBD 2, PSA 75.63, QED 0.65
Compound (SMILES): CCCCCCOc1ccc2c(c1)C=C(CN(O)C(N)=O)CO2
InChIKey: HVXJPWACPZJWIP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of 5-hydroxyeicosatetraenoic acid (5-HETE) formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 320.39, ALogP 3.19, HBA 4, HBD 2, PSA 85.02, QED 0.44
Compound (SMILES): COc1ccc(CC(OC)C(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIKey: MQSZYPGPYYEKHH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human Peroxisome proliferator activated receptor alpha expressed in CHO-K1 cells
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 411.38, ALogP 3.29, HBA 4, HBD 2, PSA 84.86, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(=O)O
InChIKey: GKWDGWMPAFTONV-QFRWIFICSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 963.14, ALogP -2.66, HBA 13, HBD 13, PSA 379.67, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(C)C)C(=O)O
InChIKey: IJHQKYHAZAZUIJ-ZUNOFDKRSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 56.49 nM (pChEMBL 7.25)
Descriptors: MW 1034.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(C)C)C(=O)O
InChIKey: OHUWIFWBRLRHEE-XJTZAYIRSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 207.97 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1007.24
Compound (SMILES): CCC(CC)Cn1ccnc1
InChIKey: YTDSNGSFMKIWFP-UHFFFAOYSA-N
Target: Camphor 5-monooxygenase (SINGLE PROTEIN), Pseudomonas putida
UniProt: P00183
Assay: Inhibition of wild type cytochrome P450cam expressed in Escherichia coli
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 152.24, ALogP 2.32, HBA 2, HBD 0, PSA 17.82, QED 0.65
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(CC(CC)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: VADVJYSBKIRQSJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Concentration required to inhibit [125I]-MIP-1 alpha binding to C-C chemokine receptor type 5
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 633.81, ALogP 7, HBA 7, HBD 0, PSA 110.06, QED 0.1
Compound (SMILES): O=C(NCc1ccccc1)c1cc(-c2ccccc2)c2ccccc2c1
InChIKey: KKZJRFILRDRCTQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibitory activity against specific binding of [3H]-CB 34 to peripheral benzodiazepine receptor in rat cortical membranes was evaluated
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 337.42, ALogP 5.44, HBA 1, HBD 1, PSA 29.1, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)O)C(=O)O
InChIKey: UVUWFPZAVGZITA-BJQKUFNKSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1015.18
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)O)C(C)C
InChIKey: LEBKRLJVYCPJFQ-IPTDOFSWSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 238.23 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1024.2
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)CC
InChIKey: NEHKZPHIKKEMAZ-ZFVKSOIMSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 262.42 nM (pChEMBL 6.579999923706055)
Descriptors: MW 813.99, ALogP -2.25, HBA 11, HBD 11, PSA 316.35, QED 0.05
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)O
InChIKey: GOFGGTPVFCUCQK-UMTCVLDUSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)
Measurement: IC50 = 319.89 nM (pChEMBL 6.5)
Descriptors: MW 770.93, ALogP -3.16, HBA 11, HBD 11, PSA 322.14, QED 0.05
Compound (SMILES): CCNC(=O)N(O)CC1=Cc2cc(Oc3ccccc3)ccc2OC1
InChIKey: WHTMYCKABDGZJG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of 5-hydroxyeicosatetraenoic acid (5-HETE) formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 340.38, ALogP 3.68, HBA 4, HBD 2, PSA 71.03, QED 0.64
Compound (SMILES): Cc1cccc(-c2n[nH]cc2-c2ccc(O)cc2)n1
InChIKey: YOLJORSLLBNCFO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibitory activity against human Transforming growth factor beta-1 receptor kinase (TGF-beta RIK)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 251.29, ALogP 3.15, HBA 3, HBD 2, PSA 61.8, QED 0.74
Compound (SMILES): CNC(=O)N(O)CC1=Cc2cc(Oc3ccccc3)ccc2OC1
InChIKey: ADEXLPGNFPLCCW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of 5-hydroxyeicosatetraenoic acid (5-HETE) formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 326.35, ALogP 3.29, HBA 4, HBD 2, PSA 71.03, QED 0.67
Compound (SMILES): NC(=S)N(O)CC1=Cc2cc(Oc3ccccc3)ccc2OC1
InChIKey: CHIISUNKGCYISU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of 5-hydroxyeicosatetraenoic acid (5-HETE) formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 328.39, ALogP 3.19, HBA 4, HBD 2, PSA 67.95, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(Oc2ccc3c(c2)C=C(CN(O)C(N)=O)CO3)cc1
InChIKey: PLFNZRPEZMNURP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of 5-hydroxyeicosatetraenoic acid (5-HETE) formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 368.43, ALogP 4.32, HBA 4, HBD 2, PSA 85.02, QED 0.62
Compound (SMILES): NC(=O)N(O)CC1=Cc2cc(OCCCc3ccccc3)ccc2OC1
InChIKey: SDMFOFXWPYUZSS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of 5-hydroxyeicosatetraenoic acid (5-HETE) formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 354.41, ALogP 3.24, HBA 4, HBD 2, PSA 85.02, QED 0.45
Compound (SMILES): C/C(=N/S(N)(=O)=O)c1ccc(N(C)C)cc1
InChIKey: GHZNVXKNXKAHFW-WQLSENKSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human Carbonic anhydrase II (hCA II)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 241.32, ALogP 0.77, HBA 3, HBD 1, PSA 75.76, QED 0.79
Compound (SMILES): O=C(NS(=O)(=O)O)NS(=O)(=O)c1ccc(F)cc1
InChIKey: QGSSQLNPFKBDSC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human Carbonic anhydrase I (hCA I)
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 298.27, ALogP -0.38, HBA 5, HBD 3, PSA 129.64, QED 0.65
Compound (SMILES): CN(O)C(=O)C1=Cc2cc(OCc3ccccc3)ccc2OC1
InChIKey: UTPKHPOITVMUBJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against 5-lipoxygenase by reduction of 5-hydroxyeicosatetraenoic acid (5-HETE) formed in guinea pig polymorphonuclear leukocytes (PMNs).
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 311.34, ALogP 2.89, HBA 4, HBD 1, PSA 59, QED 0.7
Compound (SMILES): NS(=O)(=O)NC(=O)NS(=O)(=O)c1ccc(F)cc1
InChIKey: KVGMCCBSDWQXIN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human Carbonic anhydrase II (hCA II)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 297.29, ALogP -0.98, HBA 5, HBD 3, PSA 135.43, QED 0.66
Compound (SMILES): COc1ccc2c(c1)-c1[nH]c3ccc([N+](=O)[O-])cc3c1CC(=O)N2
InChIKey: BRQIEVOYMRUXNP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 21.98 nM (pChEMBL 7.659999847412109)
Descriptors: MW 323.31, ALogP 3.25, HBA 4, HBD 2, PSA 97.26, QED 0.56
Compound (SMILES): OCCN1CCN(C2Cn3cccc3Sc3ccc(F)cc32)CC1
InChIKey: YHNPEPCGBKSLOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Half-maximal inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortex homogenate
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 347.46, ALogP 2.44, HBA 5, HBD 1, PSA 31.64, QED 0.92
Compound (SMILES): O=C(O)CC(O)CSCCCCCCc1ccc(Cl)cc1Cl
InChIKey: JTYJUUIPTANEFW-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16638
Assay: Inhibitory activity against rat ATP-citrate lyase activity by the maleate dehydrogenase catalyzed reduction of oxaloacetate by NADH.
Measurement: Ki = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 365.32, ALogP 4.67, HBA 3, HBD 2, PSA 57.53, QED 0.56
Compound (SMILES): CC(=O)/C=C/c1ccc2c(c1)-c1[nH]c3ccc(C(F)(F)F)cc3c1CC(=O)N2
InChIKey: LTULTOYPFRYCKS-NSCUHMNNSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 1399.59 nM (pChEMBL 5.849999904632568)
Descriptors: MW 384.36, ALogP 4.95, HBA 2, HBD 2, PSA 61.96, QED 0.61
Compound (SMILES): O=C(O)CC(O)(CSCCCCCc1ccc(Cl)cc1Cl)C(=O)O
InChIKey: NFEYQBJQNIFJNC-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16638
Assay: Inhibition of recombinant ATP-Citrate Lyase activity as maleate dehydrogenase catalyzed reduction of oxaloacetate by NADH
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 395.3, ALogP 3.73, HBA 4, HBD 3, PSA 94.83, QED 0.49
Compound (SMILES): CC(=O)OCN1C(=O)Cc2c([nH]c3ccc(Br)cc23)-c2ccccc21
InChIKey: AGDMOFRZFXHYBK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 500.03 nM (pChEMBL 6.300000190734863)
Descriptors: MW 399.24, ALogP 4.01, HBA 3, HBD 1, PSA 62.4, QED 0.66
Compound (SMILES): C=C(C)C1CCC(C)=CC1c1c(O)cc(C2(CCCCCC)CC2(Cl)Cl)cc1O
InChIKey: WSOQRILWMPFFKN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity for Cannabinoid receptor 1 by the ability to displace radiolabeled CP-55940 from purified rat forebrain synaptosomes
Measurement: Ki = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 437.45, ALogP 7.9, HBA 2, HBD 2, PSA 40.46, QED 0.25
Compound (SMILES): Nc1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: KMXFOTQAKQWIOA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor tyrosine kinase.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 351.8, ALogP 4.08, HBA 6, HBD 4, PSA 104.54, QED 0.41
Compound (SMILES): N=C(N)c1ccc(N)c(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4cccnc4)s3)C2=O)c1
InChIKey: OODAGDGRUVEJKE-KRWDZBQOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 470.58, ALogP 1.76, HBA 7, HBD 4, PSA 155.26, QED 0.23
Compound (SMILES): Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccccc2)C(=O)N2CCC(CCCl)CC2)cc1
InChIKey: KSUMICHRXHFCIJ-XCZPVHLTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity for human thrombin.
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 600.19, ALogP 3.44, HBA 7, HBD 4, PSA 137.65, QED 0.17
Compound (SMILES): O=C(O)CC(O)(CSCCCCCCc1ccccc1Cc1ccccc1)C(=O)O
InChIKey: QPLDUSVASGSHTH-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16638
Assay: Inhibition of recombinant ATP-Citrate Lyase activity as maleate dehydrogenase catalyzed reduction of oxaloacetate by NADH
Measurement: Ki = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 430.57, ALogP 4.4, HBA 4, HBD 3, PSA 94.83, QED 0.38
Compound (SMILES): COc1nccc(-c2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cccc(C(=N)N)c4)C3=O)s2)n1
InChIKey: IPTDWSONQGTYHA-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 486.58, ALogP 1.58, HBA 8, HBD 3, PSA 151.36, QED 0.32
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccncc4)s3)C2=O)c1
InChIKey: UOAUNXSBPSBSQS-KRWDZBQOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 46.1 nM (pChEMBL 7.340000152587891)
Descriptors: MW 455.57, ALogP 2.17, HBA 6, HBD 3, PSA 129.24, QED 0.37
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4cccnc4)s3)C2=O)c1
InChIKey: REXYZGPCWMZGJE-KRWDZBQOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 455.57, ALogP 2.17, HBA 6, HBD 3, PSA 129.24, QED 0.37
Compound (SMILES): COc1ccc(-n2nc3c(N)nc4c(N)cccc4n3c2=O)cc1
InChIKey: JNRCICWEAQCTEH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against human adenosine A1 receptor expressed in CHO cells using [3H]CHA
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 322.33, ALogP 1.21, HBA 8, HBD 2, PSA 113.46, QED 0.54
Compound (SMILES): CCCC[C@H](CNC=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
InChIKey: RBRUTJCGFCYNPL-CHWSQXEVSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Compound was evaluated for inhibition of peptide deformylase, PDF.Ni of Escherichia coli
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 313.44, ALogP 1.16, HBA 3, HBD 2, PSA 78.51, QED 0.63
Compound (SMILES): O=c1[nH]c2ccccc2n2c(=O)n(-c3ccc([N+](=O)[O-])cc3)nc12
InChIKey: WUITWLXZVHPCHU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor expressed in CHO cells by [125I]AB-MECA displacement.
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 323.27, ALogP 1.23, HBA 7, HBD 1, PSA 115.3, QED 0.44
Compound (SMILES): Fc1ccc(-c2nn3c(c2-c2ccnc4ccccc24)CCC3)nc1
InChIKey: IKJMJDPMGHFSNH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against TGF-beta type I receptor
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 330.37, ALogP 4.25, HBA 4, HBD 0, PSA 43.6, QED 0.55
Compound (SMILES): COc1ccc2c(c1)NC(=O)Cc1c-2[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: SKGANWVAQNEQFN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 69.98 nM (pChEMBL 7.159999847412109)
Descriptors: MW 323.31, ALogP 3.25, HBA 4, HBD 2, PSA 97.26, QED 0.56
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc(O)c(C(=N)N)c4)C3=O)cc2c1
InChIKey: HWDPXYCOPKIFNO-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa
Measurement: Ki = 983 nM (pChEMBL 6.010000228881836)
Descriptors: MW 468.54, ALogP 1.92, HBA 6, HBD 4, PSA 145.81, QED 0.31
Compound (SMILES): C=C(C)C1CCC(C)=CC1c1c(O)cc(C2(CCCCCC)CC2)cc1O
InChIKey: ZAIIZDMGLNYKSN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity for Cannabinoid receptor 1 by the ability to displace radiolabeled CP-55940 from purified rat forebrain synaptosomes
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 368.56, ALogP 7.12, HBA 2, HBD 2, PSA 40.46, QED 0.38
Compound (SMILES): CC(=O)OCn1c2c(c3cc(Br)ccc31)CC(=O)Nc1ccccc1-2
InChIKey: OSRDDNNWUABMRA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 beta purified from insect sf9 cells
Measurement: IC50 = 74.99 nM (pChEMBL 7.119999885559082)
Descriptors: MW 399.24, ALogP 4.09, HBA 4, HBD 1, PSA 60.33, QED 0.66
Compound (SMILES): N=C(N)c1ccc(F)c(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4cccnc4)s3)C2=O)c1
InChIKey: BVWKXDHOFZQTMX-KRWDZBQOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 473.56, ALogP 2.31, HBA 6, HBD 3, PSA 129.24, QED 0.36
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccon4)s3)C2=O)c1
InChIKey: GTGQWRBUKGBBTL-HNNXBMFYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 445.53, ALogP 1.77, HBA 7, HBD 3, PSA 142.38, QED 0.37
Compound (SMILES): Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccccc2)C(=O)N2CCC(CCO)CC2)cc1
InChIKey: LLYKUURJOBTBTB-XCZPVHLTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity for human thrombin.
Measurement: Ki = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 581.74, ALogP 2.19, HBA 8, HBD 5, PSA 157.88, QED 0.19
Compound (SMILES): CNC[C@H](CC1CCCCC1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N1CCC(CCF)CC1
InChIKey: RRHCILPNFYRFRP-YTMVLYRLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity for human thrombin.
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 602.82, ALogP 4.12, HBA 7, HBD 4, PSA 129.45, QED 0.24
Compound (SMILES): Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)CC2CCCCC2)C(=O)N2CCC(CCF)CC2)cc1
InChIKey: LBMDUEHHPVAYRJ-XCZPVHLTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro binding affinity for human thrombin.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 589.78, ALogP 3.89, HBA 7, HBD 4, PSA 137.65, QED 0.26
Compound (SMILES): OCCN1CCN(C2Cn3cccc3Sc3ccc(Cl)cc32)CC1
InChIKey: IKILHTNIHYFIHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Half-maximal inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortex homogenate
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 363.91, ALogP 2.96, HBA 5, HBD 1, PSA 31.64, QED 0.91
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc2ncccc12
InChIKey: ILQSLTUQSMPDTH-NAYUSWPISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against rat brain Opioid receptor mu 1 using [3H]DAMGO radioligand
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 579.7, ALogP 3.78, HBA 6, HBD 4, PSA 137.65, QED 0.24
Compound (SMILES): COc1ccccc1N1CCN(CCn2nc(-n3ccc4ccccc43)ccc2=O)CC1
InChIKey: YTGBYMAEWNVMKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor by displacing [3H]8-OH-DPAT radioligand in rat cortex membrane
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 429.52, ALogP 3.02, HBA 7, HBD 0, PSA 55.53, QED 0.47
Compound (SMILES): O=C(O)CC(O)(CSCCCCCCc1ccc(Cl)cc1Cl)C(=O)O
InChIKey: QGRRMRPIDRCWTG-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16638
Assay: Inhibition of recombinant ATP-Citrate Lyase activity as maleate dehydrogenase catalyzed reduction of oxaloacetate by NADH
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 409.33, ALogP 4.12, HBA 4, HBD 3, PSA 94.83, QED 0.45
Compound (SMILES): CCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
InChIKey: LJZQKTIHACWXHR-DGCLKSJQSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Compound was evaluated for inhibition of peptide deformylase, PDF.Ni of Escherichia coli
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 329.44, ALogP 1.31, HBA 4, HBD 3, PSA 98.74, QED 0.46
Compound (SMILES): O=C(O)CC(O)(CSCCCCCSc1ccc(Cl)cc1Cl)C(=O)O
InChIKey: BUTQIFMFISBJAY-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16638
Assay: Inhibitory activity against rat ATP-citrate lyase activity by the maleate dehydrogenase catalyzed reduction of oxaloacetate by NADH.
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 427.37, ALogP 4.28, HBA 5, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): O=C(O)CC(O)(CSCCCCCCc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: LJAJLOCYYSMBMX-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16638
Assay: Inhibitory activity against rat ATP-citrate lyase activity by the maleate dehydrogenase catalyzed reduction of oxaloacetate by NADH.
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 416.54, ALogP 4.48, HBA 4, HBD 3, PSA 94.83, QED 0.42