lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey: BLVJLLJNXHHQIN-UHFFFAOYSA-N
Target: Macrophage-expressed gene 1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M385
Assay: Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 synthase activity after 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.53, ALogP 6.26, HBA 4, HBD 2, PSA 74.6, QED 0.27
Compound (SMILES): CC(C)=CCC/C(C)=C/CC1=C(O)C(=O)C=C(O)C1=O
InChIKey: WLGCIQYXKPKVKY-YRNVUSSQSA-N
Target: Macrophage-expressed gene 1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M385
Assay: Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 synthase activity after 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.33, ALogP 3.48, HBA 4, HBD 2, PSA 74.6, QED 0.6
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(O)C(=O)C=C(O)C1=O
InChIKey: ADRVEZVEKSCRHP-XGGJEREUSA-N
Target: Macrophage-expressed gene 1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M385
Assay: Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 synthase activity after 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.45, ALogP 5.2, HBA 4, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): CCCCC1=C(O)C(=O)C=C(OC)C1=O
InChIKey: OWUAHBCSMHXJOY-UHFFFAOYSA-N
Target: Macrophage-expressed gene 1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M385
Assay: Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 synthase activity after 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 210.23, ALogP 1.67, HBA 4, HBD 1, PSA 63.6, QED 0.72
Compound (SMILES): CCCCCCC1=C(O)C(=O)C=C(OC)C1=O
InChIKey: CWJOZEZFYYHTMZ-UHFFFAOYSA-N
Target: Macrophage-expressed gene 1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M385
Assay: Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 synthase activity after 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 238.28, ALogP 2.45, HBA 4, HBD 1, PSA 63.6, QED 0.57
Compound (SMILES): CCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O
InChIKey: HFGJRNGMDLUMHM-UHFFFAOYSA-N
Target: Macrophage-expressed gene 1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M385
Assay: Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 synthase activity after 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.34, ALogP 3.23, HBA 4, HBD 1, PSA 63.6, QED 0.54
Compound (SMILES): CCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O
InChIKey: NQBGPDOWGKWGEV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 294.39, ALogP 4.01, HBA 4, HBD 1, PSA 63.6, QED 0.49
Compound (SMILES): CCCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O
InChIKey: HYBDMAYUNDWCGQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 322.45, ALogP 4.79, HBA 4, HBD 1, PSA 63.6, QED 0.41
Compound (SMILES): CCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O
InChIKey: LLHUGCSADCEHKM-UHFFFAOYSA-N
Target: Macrophage-expressed gene 1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M385
Assay: Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 synthase activity after 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 364.53, ALogP 5.96, HBA 4, HBD 1, PSA 63.6, QED 0.29
Compound (SMILES): CCCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O
InChIKey: WQIANGZKDMBPFV-UHFFFAOYSA-N
Target: Macrophage-expressed gene 1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M385
Assay: Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 synthase activity after 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.55, ALogP 6.35, HBA 4, HBD 1, PSA 63.6, QED 0.25
Compound (SMILES): COC1=CC(=O)C(O)=C(C/C=C(\C)CCC=C(C)C)C1=O
InChIKey: MDUHETMFMHWBIR-XYOKQWHBSA-N
Target: Macrophage-expressed gene 1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M385
Assay: Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 synthase activity after 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.36, ALogP 3.56, HBA 4, HBD 1, PSA 63.6, QED 0.6
Compound (SMILES): COC1=CC(=O)C(O)=C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1=O
InChIKey: AUDYECRPXIOJSY-JTCWOHKRSA-N
Target: Macrophage-expressed gene 1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M385
Assay: Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 synthase activity after 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.48, ALogP 5.29, HBA 4, HBD 1, PSA 63.6, QED 0.45
Compound (SMILES): CCCCC1=C(OC)C(=O)C=C(OC)C1=O
InChIKey: ARBMMYGNKUVJDB-UHFFFAOYSA-N
Target: Macrophage-expressed gene 1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M385
Assay: Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 synthase activity after 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 224.26, ALogP 1.76, HBA 4, HBD 0, PSA 52.6, QED 0.67
Compound (SMILES): CCCCCCC1=C(OC)C(=O)C=C(OC)C1=O
InChIKey: BCGGMCFTASOSOY-UHFFFAOYSA-N
Target: Macrophage-expressed gene 1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M385
Assay: Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 synthase activity after 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 252.31, ALogP 2.54, HBA 4, HBD 0, PSA 52.6, QED 0.52
Compound (SMILES): CCCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O
InChIKey: HKKNMPGLOUIVOX-UHFFFAOYSA-N
Target: Macrophage-expressed gene 1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M385
Assay: Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 synthase activity after 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.36, ALogP 3.32, HBA 4, HBD 0, PSA 52.6, QED 0.48
Compound (SMILES): COc1cc2nc(-c3cc(O)cc(C(N)=O)c3)nc(N3CCOCC3)c2cc1OC
InChIKey: ZEETVDFZYSVSGW-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of p110alpha/p85alpha (unknown origin) using L-alpha-phosphatidylinositol incubated for 40 mins by ADP depletion detection based luciferase assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 410.43, ALogP 1.96, HBA 8, HBD 2, PSA 120.03, QED 0.65
Compound (SMILES): COc1cc2nc(-c3cc(OC(F)(F)F)cc(C(N)=O)c3)nc(N3CCOCC3)c2cc1OC
InChIKey: JBVPCMMERZJZFC-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of p110alpha/p85alpha (unknown origin) using L-alpha-phosphatidylinositol incubated for 40 mins by ADP depletion detection based luciferase assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 478.43, ALogP 3.15, HBA 8, HBD 1, PSA 109.03, QED 0.58
Compound (SMILES): CCOC1Oc2ccccc2C(=O)/C1=C/Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1
InChIKey: BAIUUVYKMZXKHK-AQTBWJFISA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human membrane associated form of carbonic anhydrase-12 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
Measurement: Ki = 424.04 nM (pChEMBL 6.369999885559082)
Descriptors: MW 455.49, ALogP 3.72, HBA 8, HBD 2, PSA 119.76, QED 0.52
Compound (SMILES): CCOC1Oc2ccccc2C(=O)/C1=C/Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1
InChIKey: SBWKLMAAJCPAQH-ZHZULCJRSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human membrane associated form of carbonic anhydrase-12 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
Measurement: Ki = 79.35 nM (pChEMBL 7.099999904632568)
Descriptors: MW 480.55, ALogP 3.83, HBA 8, HBD 2, PSA 119.51, QED 0.49
Compound (SMILES): CCOC1Oc2ccccc2C(=O)/C1=C/Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: HMPQCFVVEJYFHQ-LGMDPLHJSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human membrane associated form of carbonic anhydrase-12 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
Measurement: Ki = 22.88 nM (pChEMBL 7.639999866485596)
Descriptors: MW 457.53, ALogP 3.88, HBA 8, HBD 2, PSA 106.62, QED 0.52
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NCc3coc4ccccc4c3=O)cc2)no1
InChIKey: RWIBHZKMPHHIQW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human membrane associated form of carbonic anhydrase-12 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
Measurement: Ki = 10.76 nM (pChEMBL 7.96999979019165)
Descriptors: MW 411.44, ALogP 3.5, HBA 7, HBD 2, PSA 114.44, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(NC2=NC(=O)/C(=C\c3coc4ccccc4c3=O)S2)cc1
InChIKey: VLEYYBBOEJLVQV-CXUHLZMHSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human membrane associated form of carbonic anhydrase-12 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
Measurement: Ki = 9.91 nM (pChEMBL 8)
Descriptors: MW 427.46, ALogP 2.52, HBA 7, HBD 2, PSA 131.83, QED 0.61
Compound (SMILES): O=C1N=C(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S/C1=C/c1coc2ccccc2c1=O
InChIKey: LCQLARXJLORNLV-XDHOZWIPSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human membrane associated form of carbonic anhydrase-12 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
Measurement: Ki = 85.83 nM (pChEMBL 7.070000171661377)
Descriptors: MW 505.54, ALogP 3.47, HBA 9, HBD 2, PSA 143.62, QED 0.39
Compound (SMILES): O=C1N=C(Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)S/C1=C/c1coc2ccccc2c1=O
InChIKey: QPWWWBGKRQPFGQ-DEDYPNTBSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human membrane associated form of carbonic anhydrase-12 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
Measurement: Ki = 546.55 nM (pChEMBL 6.260000228881836)
Descriptors: MW 504.55, ALogP 4.07, HBA 8, HBD 2, PSA 130.73, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)/C(=C/c3coc4ccccc4c3=O)N=C2c2ccccc2)cc1
InChIKey: WLFDYQIISKOUGH-STZFKDTASA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human membrane associated form of carbonic anhydrase-12 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
Measurement: Ki = 5.23 nM (pChEMBL 8.279999732971191)
Descriptors: MW 471.49, ALogP 3.27, HBA 6, HBD 1, PSA 123.04, QED 0.46
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(N3C(=O)/C(=C/c4coc5ccccc5c4=O)N=C3c3ccccc3)cc2)no1
InChIKey: YRVLANAPTLVFNH-JLPGSUDCSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human membrane associated form of carbonic anhydrase-12 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
Measurement: Ki = 9.71 nM (pChEMBL 8.010000228881836)
Descriptors: MW 552.57, ALogP 4.72, HBA 8, HBD 1, PSA 135.08, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)/C(=C/c3coc4ccccc4c3=O)N=C2c2ccc(Cl)cc2)cc1
InChIKey: UCJVQVZTTOQYQU-BKUYFWCQSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human membrane associated form of carbonic anhydrase-12 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
Measurement: Ki = 6.24 nM (pChEMBL 8.210000038146973)
Descriptors: MW 505.94, ALogP 3.93, HBA 6, HBD 1, PSA 123.04, QED 0.42
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c(C(N)=O)c(O)cc(O)c3[C@@]2(C)C1=O
InChIKey: GEWLYFZWVLXQME-INIZCTEOSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of human Mnk2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 331.28, ALogP 0.71, HBA 7, HBD 4, PSA 147.15, QED 0.58
Compound (SMILES): O=C(O)c1ccc(-n2nnnc2SC2=CS(=O)(=O)c3ccccc32)cc1
InChIKey: GNIXBCJHUYMUPB-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 386.41, ALogP 2.24, HBA 8, HBD 1, PSA 115.04, QED 0.73
Compound (SMILES): O=S1(=O)C=C(Sc2nnnn2-c2ccccc2)c2ccccc21
InChIKey: SZCHWICZALHFML-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant histone acetyltransferase p300 (unknown origin) using dH3-H4 tetramer and [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 342.41, ALogP 2.54, HBA 7, HBD 0, PSA 77.74, QED 0.73
Compound (SMILES): O=S1(=O)C=C(Sc2nnc(-c3ccncc3)o2)c2ccccc21
InChIKey: NTKJKVXLFSXSDV-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 343.39, ALogP 3.01, HBA 7, HBD 0, PSA 85.95, QED 0.72
Compound (SMILES): O=[N+]([O-])c1cc(Br)c2nsnc2c1Sc1ncnc2[nH]cnc12
InChIKey: BICNRUFKCWJSQG-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant histone acetyltransferase p300 (unknown origin) using dH3-H4 tetramer and [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 410.24, ALogP 3.18, HBA 9, HBD 1, PSA 123.38, QED 0.31
Compound (SMILES): O=[N+]([O-])c1c(Sc2nnnn2-c2ccccc2)cc(Cl)c2nonc12
InChIKey: GZMWQFSMHXLJCP-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 375.76, ALogP 2.91, HBA 10, HBD 0, PSA 125.66, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2cccc(Cl)c2)c2nonc12
InChIKey: RWTVQJMHWQOGAT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 S167A mutant expressed in Escherichia coli SG13009(pREP4) using L-Tryptophan as substrate after 25 mins by fluorescence assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 307.72, ALogP 3.94, HBA 6, HBD 0, PSA 82.06, QED 0.54
Compound (SMILES): CNc1nc(-c2ccccc2)[n+](-c2ccccc2)s1.[Cl-]
InChIKey: CIUSRIOTKZDKMS-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant histone acetyltransferase p300 (unknown origin) using dH3-H4 tetramer and [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 268.37, ALogP 3.13, HBA 3, HBD 1, PSA 28.8, QED 0.74
Compound (SMILES): CCCCCCCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O
InChIKey: WECFYLTWKHHBTN-UHFFFAOYSA-N
Target: Macrophage-expressed gene 1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M385
Assay: Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 synthase activity after 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 336.47, ALogP 4.88, HBA 4, HBD 0, PSA 52.6, QED 0.36
Compound (SMILES): CCCCCCCCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O
InChIKey: IPVKEGILLRDHRN-UHFFFAOYSA-N
Target: Macrophage-expressed gene 1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M385
Assay: Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 synthase activity after 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 350.5, ALogP 5.27, HBA 4, HBD 0, PSA 52.6, QED 0.32
Compound (SMILES): CCCCCCCCCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O
InChIKey: OEEMQAJMAFWLIP-UHFFFAOYSA-N
Target: Macrophage-expressed gene 1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M385
Assay: Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 synthase activity after 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 364.53, ALogP 5.66, HBA 4, HBD 0, PSA 52.6, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O
InChIKey: PTLFMJIEUCESBJ-UHFFFAOYSA-N
Target: Macrophage-expressed gene 1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M385
Assay: Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 synthase activity after 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 378.55, ALogP 6.05, HBA 4, HBD 0, PSA 52.6, QED 0.24
Compound (SMILES): CCCCCCCCCCCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O
InChIKey: AKNPAZKGOWWPLZ-UHFFFAOYSA-N
Target: Macrophage-expressed gene 1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M385
Assay: Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 synthase activity after 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.58, ALogP 6.44, HBA 4, HBD 0, PSA 52.6, QED 0.21
Compound (SMILES): COC1=CC(=O)C(OC)=C(C/C=C(\C)CCC=C(C)C)C1=O
InChIKey: XBUWLUAEMXJNFP-UKTHLTGXSA-N
Target: Macrophage-expressed gene 1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M385
Assay: Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 synthase activity after 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.39, ALogP 3.65, HBA 4, HBD 0, PSA 52.6, QED 0.53
Compound (SMILES): COC1=CC(=O)C(OC)=C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1=O
InChIKey: MJCZYJAPBSHQDW-OUBUNXTGSA-N
Target: Macrophage-expressed gene 1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M385
Assay: Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 synthase activity after 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.51, ALogP 5.38, HBA 4, HBD 0, PSA 52.6, QED 0.38
Compound (SMILES): CCCCC1=C(OC)C(OC)=CC(=O)C1=O
InChIKey: CRJLFVRSAGWMOZ-UHFFFAOYSA-N
Target: Macrophage-expressed gene 1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M385
Assay: Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 synthase activity after 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 224.26, ALogP 1.76, HBA 4, HBD 0, PSA 52.6, QED 0.53
Compound (SMILES): CCCCCCC1=C(OC)C(OC)=CC(=O)C1=O
InChIKey: UKJFNQIKAIUAIA-UHFFFAOYSA-N
Target: Macrophage-expressed gene 1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M385
Assay: Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 synthase activity after 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 252.31, ALogP 2.54, HBA 4, HBD 0, PSA 52.6, QED 0.4
Compound (SMILES): CCCCCCCCC1=C(OC)C(OC)=CC(=O)C1=O
InChIKey: OWVHSBAUOYEPIK-UHFFFAOYSA-N
Target: Macrophage-expressed gene 1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M385
Assay: Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 synthase activity after 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.36, ALogP 3.32, HBA 4, HBD 0, PSA 52.6, QED 0.37
Compound (SMILES): CCCCCCCCCCC1=C(OC)C(OC)=CC(=O)C1=O
InChIKey: CPFJVTBKWXMGTD-UHFFFAOYSA-N
Target: Macrophage-expressed gene 1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M385
Assay: Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 synthase activity after 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.42, ALogP 4.1, HBA 4, HBD 0, PSA 52.6, QED 0.33
Compound (SMILES): CCCCCCCCCCCC1=C(OC)C(OC)=CC(=O)C1=O
InChIKey: OBFXVBBOMIJYPF-UHFFFAOYSA-N
Target: Macrophage-expressed gene 1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M385
Assay: Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 synthase activity after 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.44, ALogP 4.49, HBA 4, HBD 0, PSA 52.6, QED 0.3
Compound (SMILES): CCCCCCCCCCCCC1=C(OC)C(OC)=CC(=O)C1=O
InChIKey: ROJYDZSFBXLWIR-UHFFFAOYSA-N
Target: Macrophage-expressed gene 1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M385
Assay: Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 synthase activity after 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.47, ALogP 4.88, HBA 4, HBD 0, PSA 52.6, QED 0.27
Compound (SMILES): CCCCCCCCCCCCCC1=C(OC)C(OC)=CC(=O)C1=O
InChIKey: KQGIRFCMSFIIJY-UHFFFAOYSA-N
Target: Macrophage-expressed gene 1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M385
Assay: Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 synthase activity after 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.5, ALogP 5.27, HBA 4, HBD 0, PSA 52.6, QED 0.24
Compound (SMILES): CCCCCCCCCCCCCCC1=C(OC)C(OC)=CC(=O)C1=O
InChIKey: NPHSMQOBCGRVGV-UHFFFAOYSA-N
Target: Macrophage-expressed gene 1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M385
Assay: Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 synthase activity after 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.53, ALogP 5.66, HBA 4, HBD 0, PSA 52.6, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCCCC1=C(OC)C(OC)=CC(=O)C1=O
InChIKey: GSQMCXVBYAMKGF-UHFFFAOYSA-N
Target: Macrophage-expressed gene 1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M385
Assay: Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 synthase activity after 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.55, ALogP 6.05, HBA 4, HBD 0, PSA 52.6, QED 0.19
Compound (SMILES): COC1=CC(=O)C(=O)C(C/C=C(\C)CCC=C(C)C)=C1OC
InChIKey: HTJGODRIWLDNFU-UKTHLTGXSA-N
Target: Macrophage-expressed gene 1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M385
Assay: Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 synthase activity after 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.39, ALogP 3.65, HBA 4, HBD 0, PSA 52.6, QED 0.41
Compound (SMILES): COC1=CC(=O)C(=O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C1OC
InChIKey: FCOJGSRVKDNHCF-OUBUNXTGSA-N
Target: Macrophage-expressed gene 1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M385
Assay: Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 synthase activity after 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.51, ALogP 5.38, HBA 4, HBD 0, PSA 52.6, QED 0.29
Compound (SMILES): Cl.NC1CC1c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: VKBNZZXUIASQRX-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 252.32, ALogP 2.75, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): O=C1CC(Sc2nnc(-c3ccccc3O)o2)C(=O)N1c1ccc(Br)cc1
InChIKey: RRTRYLVVJXCDTO-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 446.28, ALogP 3.63, HBA 7, HBD 1, PSA 96.53, QED 0.61
Compound (SMILES): COc1ccc(-c2nnc(SC3CC(=O)N(c4ccc(Cl)cc4)C3=O)[nH]2)cc1
InChIKey: RXNZZGHMDZMJRB-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 414.87, ALogP 3.56, HBA 6, HBD 1, PSA 88.18, QED 0.64
Compound (SMILES): Cc1ccc(N2C(=O)CC(Sc3nncn3-c3ccccc3)C2=O)cc1
InChIKey: XRYMPEYWZQAWLC-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant histone acetyltransferase p300 (unknown origin) using dH3-H4 tetramer and [3H]-acetyl-CoA assessed as acetate incorporation after 30 mins by liquid scintillation counting
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 364.43, ALogP 3, HBA 6, HBD 0, PSA 68.09, QED 0.67
Compound (SMILES): O=S(=O)(Nc1cc(Cl)c(O)c2ccccc12)c1ccc(Br)cc1
InChIKey: PERAWXIKWPTRLN-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 412.69, ALogP 4.76, HBA 3, HBD 2, PSA 66.4, QED 0.61
Compound (SMILES): CC(C)CCn1c(CN2CCC(C)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: KZLLABWWTTXZLK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase X, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P30837
Assay: Inhibition of recombinant human ALDH1B1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.49, ALogP 1.71, HBA 7, HBD 0, PSA 65.06, QED 0.81
Compound (SMILES): CCOC(=O)CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCCC1
InChIKey: SKDRHRAYBYQVNU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 6890 nM (pChEMBL 5.159999847412109)
Descriptors: MW 431.58, ALogP 3.75, HBA 8, HBD 0, PSA 64.43, QED 0.31
Compound (SMILES): CCN(CC)c1ccc(C=O)cc1
InChIKey: MNFZZNNFORDXSV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells assessed as reduction in aldefluor positive cells up to 30 uM incubated for 30 mins by aldefluor assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 177.25, ALogP 2.35, HBA 2, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): COc1cc(/C=C2\Oc3cc(OCCN4CCCCC4)ccc3C2=O)cc(OC)c1OC
InChIKey: QMBDDIDQNMQRSU-BKUYFWCQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 439.51, ALogP 4.19, HBA 7, HBD 0, PSA 66.46, QED 0.57
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1cc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)ccc1N
InChIKey: HNWIOZGMMTUVKP-LSYYVWMOSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Mus musculus
UniProt: P25085
Assay: Inhibition of mouse recombinant IRAP using L-leucine-7-amido-4-methyl coumarin as substrate after 5 to 10 mins by fluorescence assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 541.65, ALogP 4.29, HBA 6, HBD 5, PSA 152.33, QED 0.13
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCCNC(=N)N)c1
InChIKey: JECKMXQKZJERLG-HKUYNNGSSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of recombinant ERAP2 (unknown origin) expressed in baculovirus infected insect cells using L-arginine-7-amido-4-methylcoumarine as substrate by spectrofluorimetric assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 485.55, ALogP 0.02, HBA 8, HBD 8, PSA 218.67, QED 0.07
Compound (SMILES): CCCC[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)OC)cc1N
InChIKey: RXZHGXBRKJGXMY-PXNSSMCTSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human ERAP2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.52, ALogP 1.94, HBA 7, HBD 5, PSA 156.77, QED 0.28
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: QKFOTLXPIIESQI-IEZKXTBUSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP (unknown origin) expressed in HEK 293S GnTI(-) cells by in vitro fluorimetric assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 512.59, ALogP 3.53, HBA 4, HBD 5, PSA 151.3, QED 0.22
Compound (SMILES): O=C(CCCCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)NCCNC(=O)CCc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)c2ccc(Cl)cc2)cc1
InChIKey: YCALTQJLVUQEBX-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity to V2R (unknown origin) expressed in HEK293 cells by TR-FRET assay
Measurement: Kd = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 1054.54
Compound (SMILES): CCN1/C(=C\C=C\C=C\C2=[N+](CC)c3cc(S(=O)(=O)[O-])ccc3C2(C)C)C(C)(CCCC(=O)NCCNC(=O)CCc2ccc(S(=O)(=O)N(CC(=O)N/N=C3\C(=O)Nc4ccccc43)c3ccc(Cl)cc3)cc2)c2cc(S(=O)(=O)O)ccc21
InChIKey: RUGNSUYHOPZRDG-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity to V2R (unknown origin) expressed in HEK293 cells by TR-FRET assay
Measurement: Kd = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1207.85
Compound (SMILES): COc1ccc(-n2c(COCCOCCOCCOCCNC(=O)CCCCCNC(=O)c3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)nnc2N2CC(Oc3ccc(F)cc3Cl)C2)cn1.O=C(O)C(F)(F)F
InChIKey: JTNYSPANLLRVDI-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Binding affinity to V1bR (unknown origin) expressed in HEK293 cells by TR-FRET assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 1052.51
Compound (SMILES): COc1ccc(-n2c(COCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCNC(=O)c3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)nnc2N2CC(Oc3ccc(F)cc3Cl)C2)cn1.O=C(O)C(F)(F)F
InChIKey: NPQDXUKOQJVLPC-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity to V2R (unknown origin) expressed in HEK293 cells by TR-FRET assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 1228.72
Compound (SMILES): CCN1/C(=C\C=C\C=C\C2=[N+](CC)c3cc(S(=O)(=O)[O-])ccc3C2(C)C)C(C)(CCCC(=O)NCCOCCOCCOCCOCc2nnc(N3CC(Oc4ccc(F)cc4Cl)C3)n2-c2ccc(OC)nc2)c2cc(S(=O)(=O)O)ccc21.O=C(O)C(F)(F)F
InChIKey: WMENXKNSXWKSJQ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity to V2R (unknown origin) expressed in HEK293 cells by TR-FRET assay
Measurement: Kd = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 1205.83
Compound (SMILES): CCN1/C(=C\C=C\C=C\C2=[N+](CC)c3cc(S(=O)(=O)[O-])ccc3C2(C)C)C(C)(CCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCc2nnc(N3CC(Oc4ccc(F)cc4Cl)C3)n2-c2ccc(OC)nc2)c2cc(S(=O)(=O)O)ccc21.O=C(O)C(F)(F)F
InChIKey: KWOCUTIWTQBGBC-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity to V2R (unknown origin) expressed in HEK293 cells by TR-FRET assay
Measurement: Kd = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 1382.04
Compound (SMILES): Cc1ccn(Cc2ccc(C(=O)N3Cc4cnn(C)c4Nc4ccccc43)cc2C)n1
InChIKey: RLNNQZWVQCKXKC-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Competitive binding to SNAP-tagged oxytocin receptor (unknown origin) expressed in HEK293 cells incubated for 1 hr at RT followed by 4 hrs at 4 degC by TR-FRET assay in presence of 5-(3-(22-(3-carboxy-4-(3-oxo-3H-xanthen-9-yl)phenyl)-15,22-dioxo-2,5,8,11-tetraoxa-14,21-diazadocosyl)-5-(3-(2-chloro-4-fluorophenoxy)azetidin-1-yl)-4H-1,2,4-triazol-4-yl)-2-methoxypyridinium 2,2,2-trifluoroacetate
Measurement: Ki = 6.22 nM (pChEMBL 8.210000038146973)
Descriptors: MW 412.5, ALogP 4.19, HBA 6, HBD 1, PSA 67.98, QED 0.55
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIKey: AZZXDJUUKNGRAK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 2 hrs by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 523.48, ALogP 4.75, HBA 6, HBD 1, PSA 89.02, QED 0.47
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCSc3cccc(C)c32)cc1
InChIKey: LQCRQEJXMNDRFQ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]-(Arg8)-vasopressin from human vasopressin V2 receptor transfected in CHO cell membranes
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 416.55, ALogP 5.7, HBA 3, HBD 1, PSA 49.41, QED 0.6
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCN(C)c3cccc(C)c32)cc1
InChIKey: GCZOEWZYLOZOQU-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]-(Arg8)-vasopressin from human vasopressin V2 receptor transfected in CHO cell membranes
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 413.52, ALogP 5.04, HBA 3, HBD 1, PSA 52.65, QED 0.65
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccccc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: KZRRJUCUDUDDFB-QPXQOZNCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 511.59, ALogP -0.6, HBA 12, HBD 5, PSA 166.92, QED 0.26
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCCN4CCN(c5ccccc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: APKBJUYYYJBSCQ-CMCWBKRRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 525.61, ALogP -0.21, HBA 12, HBD 5, PSA 166.92, QED 0.23
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(Cc5ccccc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: KOEBHQWXJSXWRR-CMCWBKRRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 525.61, ALogP -0.61, HBA 12, HBD 5, PSA 166.92, QED 0.24
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(CCc5ccccc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: GLQXBKNCFOACJO-UGCAPWQASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cell membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 967 nM (pChEMBL 6.010000228881836)
Descriptors: MW 539.64, ALogP -0.56, HBA 12, HBD 5, PSA 166.92, QED 0.22
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccc(F)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: UUSVRSTYDYSXBA-QPXQOZNCSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.58, ALogP -0.46, HBA 12, HBD 5, PSA 166.92, QED 0.26
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccc(Cl)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: PZLZIKJDRCOOML-QPXQOZNCSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 = 9287 nM (pChEMBL 5.03000020980835)
Descriptors: MW 546.03, ALogP 0.05, HBA 12, HBD 5, PSA 166.92, QED 0.26
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccc(Br)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: XOSDFDDQMHOETR-QPXQOZNCSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 = 9352 nM (pChEMBL 5.03000020980835)
Descriptors: MW 590.48, ALogP 0.16, HBA 12, HBD 5, PSA 166.92, QED 0.24
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccc(I)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: IKLBWPAQQVFTEQ-QPXQOZNCSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 = 7130 nM (pChEMBL 5.150000095367432)
Descriptors: MW 637.48, ALogP 0, HBA 12, HBD 5, PSA 166.92, QED 0.21
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccc(C(F)(F)F)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: RKLFDOIAXZNEOW-QPXQOZNCSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 579.58, ALogP 0.42, HBA 12, HBD 5, PSA 166.92, QED 0.25
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: LSZORRNSFRRABA-QPXQOZNCSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 556.58, ALogP -0.69, HBA 14, HBD 5, PSA 210.06, QED 0.16
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccc(C)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: SAHDAZUFESIDFC-CMCWBKRRSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.61, ALogP -0.29, HBA 12, HBD 5, PSA 166.92, QED 0.26
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccc(OC)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: MVIMKMKGSXJLAG-CMCWBKRRSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.61, ALogP -0.59, HBA 13, HBD 5, PSA 176.15, QED 0.23
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccc(OCCOC)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: UFKWKIGRCPIVAD-IMIIHFCZSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.67, ALogP -0.58, HBA 14, HBD 5, PSA 185.38, QED 0.17
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccc(C(=O)O)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: FMQNJPHYANXUNL-QPXQOZNCSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 555.6, ALogP -0.9, HBA 13, HBD 6, PSA 204.22, QED 0.19
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccc(CC(=O)O)cc5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: KTNUWYYHFXCLOM-UGCAPWQASA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 569.62, ALogP -0.97, HBA 13, HBD 6, PSA 204.22, QED 0.17
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5cccc(Cl)c5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: HROCURHVTSOKAN-QPXQOZNCSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.03, ALogP 0.05, HBA 12, HBD 5, PSA 166.92, QED 0.26
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5cccc(C(=O)O)c5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: YTZMYAPRHFADAK-QPXQOZNCSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 555.6, ALogP -0.9, HBA 13, HBD 6, PSA 204.22, QED 0.19
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccccc5F)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: WASZKNXEGGPPSK-QPXQOZNCSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.58, ALogP -0.46, HBA 12, HBD 5, PSA 166.92, QED 0.26
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccccc5Cl)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: JWKSLRKCKNJUQV-QPXQOZNCSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.03, ALogP 0.05, HBA 12, HBD 5, PSA 166.92, QED 0.26
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccccc5C(F)(F)F)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: XXPCRZFQXJAQCO-QPXQOZNCSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 579.58, ALogP 0.42, HBA 12, HBD 5, PSA 166.92, QED 0.25
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccccc5OC)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: OUHCEJLDHLLTDI-CMCWBKRRSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.61, ALogP -0.59, HBA 13, HBD 5, PSA 176.15, QED 0.23
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccc(F)c(Cl)c5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: OLGILINEDFSECC-QPXQOZNCSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 564.02, ALogP 0.19, HBA 12, HBD 5, PSA 166.92, QED 0.25
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5ccc(Cl)c(Cl)c5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: CBDPEPRMHBCTEB-QPXQOZNCSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.48, ALogP 0.7, HBA 12, HBD 5, PSA 166.92, QED 0.25
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCN4CCN(c5cc(Cl)cc(Cl)c5)CC4)nc32)[C@H](O)[C@@H]1O
InChIKey: DJUDKDQJDINBSJ-QPXQOZNCSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of [3H]cAMP levels by scintillation counting method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.48, ALogP 0.7, HBA 12, HBD 5, PSA 166.92, QED 0.25