lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(Oc1ccc(COc2ccc(/N=N/c3ccccc3)cc2)cc1)C(=O)O
InChIKey: GAKQARXXOLKBGC-OCOZRVBESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human GAL4-fused PPARalpha ligand binding domain transfected in HEK293 cells after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 390.44, ALogP 5.92, HBA 5, HBD 1, PSA 80.48, QED 0.48
Compound (SMILES): CC(C)(Oc1ccc(CCOc2ccc(/N=N/c3ccccc3)cc2)cc1)C(=O)O
InChIKey: HCISJKNVUOHNQX-OCEACIFDSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-fused human PPARgamma LBD transfected in HEK293T cells assessed as transcriptional activation incubated for 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 404.47, ALogP 5.97, HBA 5, HBD 1, PSA 80.48, QED 0.45
Compound (SMILES): CC(C)(Oc1ccc(CCCOc2ccc(/N=N/c3ccccc3)cc2)cc1)C(=O)O
InChIKey: DDVMLELPQTXBNO-CYYJNZCTSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human GAL4-fused PPARalpha ligand binding domain transfected in HEK293 cells after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 42800 nM (pChEMBL 4.369999885559082)
Descriptors: MW 418.49, ALogP 6.36, HBA 5, HBD 1, PSA 80.48, QED 0.31
Compound (SMILES): CC(C)(Oc1ccc(COc2nc3ccccc3s2)cc1)C(=O)O
InChIKey: WNWHZGJQNRHVGU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human GAL4-fused PPARalpha ligand binding domain transfected in HEK293 cells after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 44600 nM (pChEMBL 4.349999904632568)
Descriptors: MW 343.4, ALogP 4.12, HBA 5, HBD 1, PSA 68.65, QED 0.73
Compound (SMILES): CC(C)(Oc1ccc(CCOc2nc3ccccc3s2)cc1)C(=O)O
InChIKey: PYUZZYPBVXARII-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human GAL4-fused PPARalpha ligand binding domain transfected in HEK293 cells after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 357.43, ALogP 4.16, HBA 5, HBD 1, PSA 68.65, QED 0.69
Compound (SMILES): CC(C)(Oc1ccc(CCOc2ccc(C(=O)/C=C/c3ccccc3)cc2)cc1)C(=O)O
InChIKey: DYZWQRFFNWBPHH-LICLKQGHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human GAL4-fused PPARalpha ligand binding domain transfected in HEK293 cells after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 430.5, ALogP 5.45, HBA 4, HBD 1, PSA 72.83, QED 0.34
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3CC4=C(C[C@H](O)CC4)[C@@]2(CCN3CC2CC2)C1
InChIKey: VDNRQMJJQGAIOG-VAUNDWNJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain membranes without cerebellum
Measurement: Ki = 8.45 nM (pChEMBL 8.069999694824219)
Descriptors: MW 466.62, ALogP 3.75, HBA 5, HBD 2, PSA 77.15, QED 0.51
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3CC4=C(C[C@H](O)CC4)[C@@]2(CCN3CC2CC2)C1
InChIKey: VDNRQMJJQGAIOG-UDHOMVASSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain membranes without cerebellum
Measurement: Ki = 47.5 nM (pChEMBL 7.320000171661377)
Descriptors: MW 466.62, ALogP 3.75, HBA 5, HBD 2, PSA 77.15, QED 0.51
Compound (SMILES): CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1.O=C(O)/C=C/C(=O)O
InChIKey: BPJDDSUWCDNKFU-HEEGMBEQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys(DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorimetric analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 493.09, ALogP 3.31, HBA 5, HBD 2, PSA 73.91, QED 0.55
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)C(=O)N(C)C.O=C(O)/C=C/C(=O)O
InChIKey: SQEOUOBMRVMVPO-GQTUSKKOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys(DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorimetric analysis
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 506.09, ALogP 2.36, HBA 5, HBD 2, PSA 84.99, QED 0.59
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)c1cccnc1.O=C(O)/C=C/C(=O)O
InChIKey: GVLKMXBMUUDBDZ-HLOXRVNSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys(DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorimetric analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 512.1, ALogP 4.04, HBA 5, HBD 2, PSA 77.57, QED 0.59
Compound (SMILES): CC(C)CCNC(=O)[C@@H]1CNC[C@H](C(=O)N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1
InChIKey: NLJHWBFWYCTFNJ-ZWKOTPCHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys(DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorimetric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 463.02, ALogP 2.68, HBA 4, HBD 2, PSA 81.75, QED 0.68
Compound (SMILES): CC(C)CCNC(=O)[C@@H]1CNC[C@H](CN2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1
InChIKey: XGYKQWJDBJCEAW-MOPGFXCFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys(DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorimetric analysis
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 449.04, ALogP 3.16, HBA 4, HBD 2, PSA 64.68, QED 0.67
Compound (SMILES): CC(C)CCNC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1.O=C(O)/C=C/C(=O)O
InChIKey: QKKANKYASRTTOU-VYJUCJBKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys(DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorimetric analysis
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 435.01, ALogP 2.91, HBA 4, HBD 2, PSA 64.68, QED 0.72
Compound (SMILES): CC[C@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1.O=C(O)/C=C/C(=O)O
InChIKey: HYWUZEVEGAAFTO-KHGYOYFQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys(DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorimetric analysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 463.07, ALogP 3.69, HBA 4, HBD 2, PSA 64.68, QED 0.65
Compound (SMILES): CC(C)CC(CC(C)C)NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1.O=C(O)/C=C/C(=O)O
InChIKey: PRYNSJYVPQFOGQ-LDWSLUENSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys(DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorimetric analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 491.12, ALogP 4.32, HBA 4, HBD 2, PSA 64.68, QED 0.57
Compound (SMILES): CC[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIKey: RLWKZSHNMHIYQL-GIUXUWTDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys(DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorimetric analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 483.06, ALogP 4.01, HBA 4, HBD 2, PSA 64.68, QED 0.65
Compound (SMILES): CCC[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIKey: NJDDJHQFDIFPMB-HLOXRVNSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys(DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorimetric analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 497.08, ALogP 4.4, HBA 4, HBD 2, PSA 64.68, QED 0.6
Compound (SMILES): N#Cc1ccc(OCc2ccc(Br)cc2)cc1C#N
InChIKey: UNQDLDFRWGNDLC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as kynuramine oxidation to 4-hydroxyquinoline formation by spectrofluorometric analysis
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 313.15, ALogP 3.77, HBA 3, HBD 0, PSA 56.81, QED 0.87
Compound (SMILES): N#Cc1ccc(SCc2ccccc2)cc1C#N
InChIKey: DZQBBCRLXMGVGW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 9020 nM (pChEMBL 5.039999961853027)
Descriptors: MW 250.33, ALogP 3.72, HBA 3, HBD 0, PSA 47.58, QED 0.78
Compound (SMILES): N#Cc1ccc(SCc2ccc(Cl)cc2)cc1C#N
InChIKey: UYRDBRWTLBJCGO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 284.77, ALogP 4.38, HBA 3, HBD 0, PSA 47.58, QED 0.79
Compound (SMILES): N#Cc1ccc(SCc2ccc(F)cc2)cc1C#N
InChIKey: AFDHBPNJHIYBKV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 268.32, ALogP 3.86, HBA 3, HBD 0, PSA 47.58, QED 0.79
Compound (SMILES): N#Cc1ccc(Sc2ccc(Cl)cc2)cc1C#N
InChIKey: GTIAZJYYTMDICN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 270.74, ALogP 4.23, HBA 3, HBD 0, PSA 47.58, QED 0.82
Compound (SMILES): N#Cc1ccc(Sc2ccc(Br)cc2)cc1C#N
InChIKey: GGGYINYMYRKTGY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 315.19, ALogP 4.34, HBA 3, HBD 0, PSA 47.58, QED 0.83
Compound (SMILES): N#Cc1ccc(SCCc2ccccc2)cc1C#N
InChIKey: IBTJMRRYPSOQHN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 7190 nM (pChEMBL 5.139999866485596)
Descriptors: MW 264.35, ALogP 3.76, HBA 3, HBD 0, PSA 47.58, QED 0.79
Compound (SMILES): N#Cc1ccc(SC2CCCCC2)cc1C#N
InChIKey: CXESXUITUZNGLQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 242.35, ALogP 3.85, HBA 3, HBD 0, PSA 47.58, QED 0.79
Compound (SMILES): N#Cc1ccc(SC2CCCC2)cc1C#N
InChIKey: KCAGYIIVLFWRQP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 228.32, ALogP 3.46, HBA 3, HBD 0, PSA 47.58, QED 0.78
Compound (SMILES): CC(C)CCSc1ccc(C#N)c(C#N)c1
InChIKey: LOFGBGBCVMZHMR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 230.34, ALogP 3.57, HBA 3, HBD 0, PSA 47.58, QED 0.74
Compound (SMILES): N#Cc1ccc(SCc2ccccc2)cc1
InChIKey: OSFPURHZZWDHNR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 42400 nM (pChEMBL 4.369999885559082)
Descriptors: MW 225.32, ALogP 3.85, HBA 2, HBD 0, PSA 23.79, QED 0.74
Compound (SMILES): N#Cc1ccc(SCc2ccc(Cl)cc2)cc1
InChIKey: WCVOKGUMZVZBJU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 259.76, ALogP 4.5, HBA 2, HBD 0, PSA 23.79, QED 0.76
Compound (SMILES): N#Cc1ccc(SCc2ccc(F)cc2)cc1
InChIKey: HBZKLFOMYUYDEU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 54700 nM (pChEMBL 4.260000228881836)
Descriptors: MW 243.31, ALogP 3.99, HBA 2, HBD 0, PSA 23.79, QED 0.76
Compound (SMILES): COc1ccc(CSc2ccc(C#N)cc2)cc1
InChIKey: QCBZEQPRSNEPNA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 5590 nM (pChEMBL 5.25)
Descriptors: MW 255.34, ALogP 3.86, HBA 3, HBD 0, PSA 33.02, QED 0.78
Compound (SMILES): N#Cc1ccc(Sc2ccccc2)cc1
InChIKey: BPUORBVHZGHTPR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 36900 nM (pChEMBL 4.429999828338623)
Descriptors: MW 211.29, ALogP 3.71, HBA 2, HBD 0, PSA 23.79, QED 0.76
Compound (SMILES): N#Cc1ccc(Sc2ccc(Cl)cc2)cc1
InChIKey: CNIPIGLQDBYVPE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 245.73, ALogP 4.36, HBA 2, HBD 0, PSA 23.79, QED 0.78
Compound (SMILES): N#Cc1ccc(Sc2ccc(Br)cc2)cc1
InChIKey: YCEKGYNNBKDCNN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 290.19, ALogP 4.47, HBA 2, HBD 0, PSA 23.79, QED 0.81
Compound (SMILES): N#Cc1ccc(SCCc2ccccc2)cc1
InChIKey: RGMRPDCULUSBNT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 54300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 239.34, ALogP 3.89, HBA 2, HBD 0, PSA 23.79, QED 0.76
Compound (SMILES): N#Cc1ccc(SC2CCCCC2)cc1
InChIKey: DBRDMIJGGTUCPG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 9870 nM (pChEMBL 5.010000228881836)
Descriptors: MW 217.34, ALogP 3.98, HBA 2, HBD 0, PSA 23.79, QED 0.75
Compound (SMILES): CSc1ncc(-c2sc(NC(C)=O)nc2C)o1
InChIKey: XRYPAHINEVVEMU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma using phosphatidylinositol as substrate and [33gammaP]ATP after 2 hrs by scintillation counting
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 269.35, ALogP 2.79, HBA 6, HBD 1, PSA 68.02, QED 0.87
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cnc(S(C)(=O)=O)o2)s1
InChIKey: OFOXQNICEHYXRI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using phosphatidylinositol as substrate and [33gammaP]ATP after 2 hrs by scintillation counting
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 301.35, ALogP 1.47, HBA 7, HBD 1, PSA 102.16, QED 0.92
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cnc(Nc3cccc(C(=O)O)c3)o2)s1
InChIKey: FSPSBPWQYZGGSM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in mouse RAW264.7 cells assessed as inhibition of C5a-induced PKB/Akt phosphorylation incubated for 30 mins prior to C5a-induction measured after 5 mins by immunostaining method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.38, ALogP 3.51, HBA 7, HBD 3, PSA 117.35, QED 0.64
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cnc(Cc3cccc(C(=O)O)c3)o2)s1
InChIKey: SGOYYGCKJKJAJU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in mouse RAW264.7 cells assessed as inhibition of C5a-induced PKB/Akt phosphorylation incubated for 30 mins prior to C5a-induction measured after 5 mins by immunostaining method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.39, ALogP 3.35, HBA 6, HBD 2, PSA 105.32, QED 0.73
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cnc(Nc3ccc(Cl)nc3)o2)s1
InChIKey: LNVODDCNVZTONG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in mouse RAW264.7 cells assessed as inhibition of C5a-induced PKB/Akt phosphorylation incubated for 30 mins prior to C5a-induction measured after 5 mins by immunostaining method
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 349.8, ALogP 3.86, HBA 7, HBD 2, PSA 92.94, QED 0.69
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cnc(Nc3cccnc3)o2)s1
InChIKey: REQOWEPXNXAPLK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in mouse RAW264.7 cells assessed as inhibition of C5a-induced PKB/Akt phosphorylation incubated for 30 mins prior to C5a-induction measured after 5 mins by immunostaining method
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 315.36, ALogP 3.2, HBA 7, HBD 2, PSA 92.94, QED 0.77
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cnc(Oc3cccnc3)o2)s1
InChIKey: RLCMKGIYRDAFFS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in mouse RAW264.7 cells assessed as inhibition of C5a-induced PKB/Akt phosphorylation incubated for 30 mins prior to C5a-induction measured after 5 mins by immunostaining method
Measurement: IC50 = 1666 nM (pChEMBL 5.78000020980835)
Descriptors: MW 316.34, ALogP 3.25, HBA 7, HBD 1, PSA 90.14, QED 0.79
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cnc(Sc3cccnc3)o2)s1
InChIKey: CQBDXUUNIGWBDT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in mouse RAW264.7 cells assessed as inhibition of C5a-induced PKB/Akt phosphorylation incubated for 30 mins prior to C5a-induction measured after 5 mins by immunostaining method
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 332.41, ALogP 3.61, HBA 7, HBD 1, PSA 80.91, QED 0.79
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cnc(-c3cccnc3)o2)s1
InChIKey: QVDJLIIRGGPQQJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in mouse RAW264.7 cells assessed as inhibition of C5a-induced PKB/Akt phosphorylation incubated for 30 mins prior to C5a-induction measured after 5 mins by immunostaining method
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 300.34, ALogP 3.13, HBA 6, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cnc(CC(F)(F)F)o2)s1
InChIKey: UULIVRWXUZHWBK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in mouse RAW264.7 cells assessed as inhibition of C5a-induced PKB/Akt phosphorylation incubated for 30 mins prior to C5a-induction measured after 5 mins by immunostaining method
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 305.28, ALogP 3.17, HBA 5, HBD 1, PSA 68.02, QED 0.95
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cnc(C(C)(C)O)o2)s1
InChIKey: QNEHFCFJFTVROB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in mouse RAW264.7 cells assessed as inhibition of C5a-induced PKB/Akt phosphorylation incubated for 30 mins prior to C5a-induction measured after 5 mins by immunostaining method
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 281.34, ALogP 2.29, HBA 6, HBD 2, PSA 88.25, QED 0.9
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cnc(C(C)(C)C)o2)s1
InChIKey: YPRWSTYMGINCCO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in mouse RAW264.7 cells assessed as inhibition of C5a-induced PKB/Akt phosphorylation incubated for 30 mins prior to C5a-induction measured after 5 mins by immunostaining method
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 279.37, ALogP 3.36, HBA 5, HBD 1, PSA 68.02, QED 0.91
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cnc(N(C)C)o2)s1
InChIKey: GOHGYLRSXDWDRL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma using phosphatidylinositol as substrate and [33gammaP]ATP after 2 hrs by scintillation counting
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 266.33, ALogP 2.13, HBA 6, HBD 1, PSA 71.26, QED 0.92
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cnc(N3CCOCC3)o2)s1
InChIKey: BJRPWPBNVLIDML-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma using phosphatidylinositol as substrate and [33gammaP]ATP after 2 hrs by scintillation counting
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 308.36, ALogP 1.9, HBA 7, HBD 1, PSA 80.49, QED 0.93
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cnc(N3CCCC(O)C3)o2)s1
InChIKey: HDVSIMMLUNLLCM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma using phosphatidylinositol as substrate and [33gammaP]ATP after 2 hrs by scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 322.39, ALogP 2.03, HBA 7, HBD 2, PSA 91.49, QED 0.9
Compound (SMILES): COc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2ccc(/C(N)=N/O)cc2)cc1
InChIKey: HTYBLKDBXIVZAV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of para-amino phenylmercuric acetate-activated MMP9 using Mca-P-L-G-L-Dap(Dnp)-A-R-NH2 as substrate after 1 hr by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 436.49, ALogP 0.92, HBA 7, HBD 4, PSA 154.55, QED 0.14
Compound (SMILES): COc1ccc(CCN(CCC(=O)NO)S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: CJZYEUWWKSOBJP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of para-amino phenylmercuric acetate-activated MMP2 using Mca-P-L-G-L-Dap(Dnp)-A-R-NH2 as substrate after 1 hr by fluorescence assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 456.54, ALogP 1.23, HBA 7, HBD 2, PSA 130.08, QED 0.41
Compound (SMILES): Cc1cccc(NC(=S)N/N=C/c2cccc([N+](=O)[O-])c2)c1
InChIKey: MFQOVVAMFNFSGZ-MHWRWJLKSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.37, ALogP 3.22, HBA 4, HBD 2, PSA 79.56, QED 0.39
Compound (SMILES): Cc1n[nH]c(=S)n(/N=C/c2cccc([N+](=O)[O-])c2)c1=O
InChIKey: DIAVYQVEXCPHAD-WUXMJOGZSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 291.29, ALogP 1.4, HBA 7, HBD 1, PSA 106.18, QED 0.4
Compound (SMILES): CC1OCc2sc(NC(=O)CC(C)(C)C)c(C(=O)N3CC(F)(F)C3)c21
InChIKey: MWFWGBCEXJTOQK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 372.44, ALogP 3.81, HBA 4, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCC(F)(F)C2)c1ccccc1Cl
InChIKey: NUORWOXMGSJBRH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 446.85, ALogP 4.87, HBA 3, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): COCCNC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCC(F)(F)C2
InChIKey: JPVZEZAJUNSTNS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 428.89, ALogP 4.15, HBA 4, HBD 2, PSA 67.43, QED 0.68
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCC(F)(F)C2)c1ccccc1OC(F)(F)F
InChIKey: VPQPHFSKIKDKID-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 496.4, ALogP 5.11, HBA 4, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): COCCNC(=O)c1c(NC(=O)c2ccccc2OC(F)(F)F)sc2c1CCC(F)(F)C2
InChIKey: RUNGTZFTAALHPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 478.44, ALogP 4.4, HBA 5, HBD 2, PSA 76.66, QED 0.46
Compound (SMILES): COCCNC(=O)c1c(NC(=O)C2CCC2)sc2c1CCCC2
InChIKey: SJXFOXVLISNSKX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 336.46, ALogP 2.74, HBA 4, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): COCCNC(=O)c1c(NC(=O)CN2CCCCC2)sc2c1CCCC2
InChIKey: QZMXWWOWMIDWTC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 379.53, ALogP 2.43, HBA 5, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): COCCNC(=O)c1c(NC(=O)C2CCCN2C(=O)C2CC2)sc2c1CCCC2
InChIKey: MAQNHGITWZWAKE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 419.55, ALogP 2.34, HBA 5, HBD 2, PSA 87.74, QED 0.66
Compound (SMILES): COC1CN(C(=O)c2c(NC(=O)CC(C)(C)C)sc3c2CCCC3)C1
InChIKey: HMLSZWJVJKHFQI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 364.51, ALogP 3.47, HBA 4, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): COC1CN(C(=O)c2c(NC(=O)CN3CCCCC3)sc3c2CCCC3)C1
InChIKey: ZHDSGHIHVLDCEF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 391.54, ALogP 2.52, HBA 5, HBD 1, PSA 61.88, QED 0.84
Compound (SMILES): CC(C)(C)CC(=O)Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCCC2
InChIKey: VNJXNFKHKAGNBS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 370.47, ALogP 4.09, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): O=C(CN1CCCCC1)Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCCC2
InChIKey: RLOOCWASJIUZMT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 397.49, ALogP 3.14, HBA 4, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): O=C(CN1CCCC1)Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCCC2
InChIKey: SPJOFALIUYDWEQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 383.46, ALogP 2.75, HBA 4, HBD 1, PSA 52.65, QED 0.87
Compound (SMILES): CC(C)(C)CC(=O)Nc1sc2c(c1C(=O)N1CCC(F)(F)CC1)CCCC2
InChIKey: AZPPDHHCSSDRFN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 398.52, ALogP 4.87, HBA 3, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): O=C(CN1CCCCC1)Nc1sc2c(c1C(=O)N1CCC(F)(F)CC1)CCCC2
InChIKey: CNBUHFOUAFLYPB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 425.55, ALogP 3.92, HBA 4, HBD 1, PSA 52.65, QED 0.8
Compound (SMILES): O=C(CN1CCCC1)Nc1sc2c(c1C(=O)N1CCC(F)(F)CC1)CCCC2
InChIKey: JURGDYPCLIOPQI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 411.52, ALogP 3.53, HBA 4, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): COCCNC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCC2
InChIKey: LBWNGSFQCGZGLQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 378.88, ALogP 3.52, HBA 4, HBD 2, PSA 67.43, QED 0.76
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)NCC1CC1)CCC2)c1ccccc1Cl
InChIKey: PXPAGYRDCRNGQA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 374.89, ALogP 4.28, HBA 3, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): Cn1cc([C@@H]2N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: UCGLIDADIQNGPX-IRLDBZIGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P30935
Assay: Inhibition of mouse SSTR3 transfected in CHO cells assessed as inhibition of SRIF-induced reduction of cAMP accumulation after 45 mins
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 412.47, ALogP 4.41, HBA 4, HBD 3, PSA 74.32, QED 0.41
Compound (SMILES): Cc1nc([C@H]2N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: RMUNXROCBCEXAA-NQIIRXRSSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P30935
Assay: Inhibition of mouse SSTR3 transfected in CHO cells assessed as inhibition of SRIF-induced reduction of cAMP accumulation after 45 mins
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 414.44, ALogP 4.36, HBA 5, HBD 3, PSA 95.42, QED 0.41
Compound (SMILES): Cc1nc([C@@H]2N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: RMUNXROCBCEXAA-WIYYLYMNSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P30935
Assay: Inhibition of mouse SSTR3 transfected in CHO cells assessed as inhibition of SRIF-induced reduction of cAMP accumulation after 45 mins
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 414.44, ALogP 4.36, HBA 5, HBD 3, PSA 95.42, QED 0.41
Compound (SMILES): Fc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)C(c4ccccc4)(c4ccccc4)N3)n2)cc1
InChIKey: MPQQLIGMXDXMJD-MUUNZHRXSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P30935
Assay: Inhibition of mouse SSTR3 transfected in CHO cells assessed as inhibition of SRIF-induced reduction of cAMP accumulation after 45 mins
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 484.58, ALogP 6.88, HBA 2, HBD 3, PSA 56.5, QED 0.26
Compound (SMILES): Cc1nc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: NTIFDLOQPKMIJK-AJTFRIOCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by MK-499 displacement binding analysis
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 494.53, ALogP 4.3, HBA 7, HBD 3, PSA 113.24, QED 0.34
Compound (SMILES): Cc1nc([C@@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: NTIFDLOQPKMIJK-AMGIVPHBSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P30935
Assay: Inhibition of mouse SSTR3 transfected in CHO cells assessed as inhibition of SRIF-induced reduction of cAMP accumulation after 45 mins
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 494.53, ALogP 4.3, HBA 7, HBD 3, PSA 113.24, QED 0.34
Compound (SMILES): Cc1nc([C@@]2(c3cnn(C)c3)N[C@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: NTIFDLOQPKMIJK-CUNXSJBXSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P30935
Assay: Inhibition of mouse SSTR3 transfected in CHO cells assessed as inhibition of SRIF-induced reduction of cAMP accumulation after 45 mins
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 494.53, ALogP 4.3, HBA 7, HBD 3, PSA 113.24, QED 0.34
Compound (SMILES): Cc1nc([C@]2(c3cnn(C)c3)N[C@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: NTIFDLOQPKMIJK-WXVAWEFUSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P30935
Assay: Inhibition of mouse SSTR3 transfected in CHO cells assessed as inhibition of SRIF-induced reduction of cAMP accumulation after 45 mins
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 494.53, ALogP 4.3, HBA 7, HBD 3, PSA 113.24, QED 0.34
Compound (SMILES): Cn1cc(C2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: HPOMENOMMOWITC-XMMPIXPASA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P30935
Assay: Inhibition of mouse SSTR3 transfected in CHO cells assessed as inhibition of SRIF-induced reduction of cAMP accumulation after 45 mins
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 492.56, ALogP 4.34, HBA 6, HBD 3, PSA 92.14, QED 0.34
Compound (SMILES): Cc1nc(C2(c3noc(C)n3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: HDVFNFJNBVGCNA-HXUWFJFHSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P30935
Assay: Inhibition of mouse SSTR3 transfected in CHO cells assessed as inhibition of SRIF-induced reduction of cAMP accumulation after 45 mins
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 496.51, ALogP 4.26, HBA 8, HBD 3, PSA 134.34, QED 0.33
Compound (SMILES): Fc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1
InChIKey: FRWHMBLUCGXEQQ-FYYLOGMGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P30935
Assay: Inhibition of mouse SSTR3 transfected in CHO cells assessed as inhibition of SRIF-induced reduction of cAMP accumulation after 45 mins
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 416.5, ALogP 5.05, HBA 3, HBD 3, PSA 65.73, QED 0.44
Compound (SMILES): Cn1cc([C@H]2N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
InChIKey: UCGLIDADIQNGPX-IFMALSPDSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P30935
Assay: Inhibition of mouse SSTR3 transfected in CHO cells assessed as inhibition of SRIF-induced reduction of cAMP accumulation after 45 mins
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 412.47, ALogP 4.41, HBA 4, HBD 3, PSA 74.32, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1cccc2ccccc12)C(=O)NO
InChIKey: ZBHMNPFLXLENRH-HNNXBMFYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN in human ES2 cell surface assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 315.37, ALogP 2.88, HBA 3, HBD 4, PSA 90.46, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)NO)cc1
InChIKey: GULAHLKWSRKKLP-LBPRGKRZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsome assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 295.34, ALogP 1.74, HBA 4, HBD 4, PSA 99.69, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)NO)cc1
InChIKey: MDWLLICHHNOYTC-LBPRGKRZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsome assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 279.34, ALogP 2.04, HBA 3, HBD 4, PSA 90.46, QED 0.49
Compound (SMILES): COc1ccccc1CNC(=O)N[C@@H](CC(C)C)C(=O)NO
InChIKey: OCBWACJAYXFAFO-LBPRGKRZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsome assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 309.37, ALogP 1.41, HBA 4, HBD 4, PSA 99.69, QED 0.45
Compound (SMILES): COc1cccc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)c1
InChIKey: VRQZXSUCWGBJIY-ZDUSSCGKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN in human ES2 cell surface assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 309.37, ALogP 1.41, HBA 4, HBD 4, PSA 99.69, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cccc(F)c1)C(=O)NO
InChIKey: WXFOPRULEBBAOM-LBPRGKRZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsome assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 297.33, ALogP 1.54, HBA 3, HBD 4, PSA 90.46, QED 0.47
Compound (SMILES): COc1ccc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)cc1
InChIKey: AHEQYFRNVZSMPY-ZDUSSCGKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsome assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 309.37, ALogP 1.41, HBA 4, HBD 4, PSA 99.69, QED 0.45
Compound (SMILES): Cc1ccc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)cc1
InChIKey: CBAYKXZXONVVTA-ZDUSSCGKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsome assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 293.37, ALogP 1.71, HBA 3, HBD 4, PSA 90.46, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)NO
InChIKey: JYQPTCATJPOGGL-LBPRGKRZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsome assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 297.33, ALogP 1.54, HBA 3, HBD 4, PSA 90.46, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cccc2ccccc12)C(=O)NO
InChIKey: RFGJRKGWQKGXJW-INIZCTEOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN in human ES2 cell surface assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 329.4, ALogP 2.56, HBA 3, HBD 4, PSA 90.46, QED 0.48
Compound (SMILES): Cn1nnnc1-c1ccc(OCc2cnn(C3CCN(C(=O)OC4(C)CC4)CC3)c2C#N)c(F)c1
InChIKey: UWEWDAUOURLDRE-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at GPR119 in human U20S cells assessed as binding to beta-arrestin by chemiluminescence analysis
Measurement: EC50 = 62.9 nM (pChEMBL 7.199999809265137)
Descriptors: MW 480.5, ALogP 2.99, HBA 10, HBD 0, PSA 123.98, QED 0.53
Compound (SMILES): CC1(OC(=O)N2CCC(n3ncc(COc4ccc(-n5cnnn5)cc4)c3C#N)CC2)CC1
InChIKey: SDGHYCIXEZKBLQ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at GPR119 in human U20S cells assessed as binding to beta-arrestin by chemiluminescence analysis
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 448.49, ALogP 2.64, HBA 10, HBD 0, PSA 123.98, QED 0.56
Compound (SMILES): CCc1cnc(N2CCC(n3ncc(COc4ccc(-n5cnnn5)cc4)c3C#N)CC2)nc1
InChIKey: BGLRWXCBFWYRFO-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at GPR119 in human U20S cells assessed as binding to beta-arrestin by chemiluminescence analysis
Measurement: EC50 = 5.32 nM (pChEMBL 8.270000457763672)
Descriptors: MW 456.51, ALogP 2.5, HBA 11, HBD 0, PSA 123.46, QED 0.41
Compound (SMILES): CCc1cnc(N2CCC(n3ncc(COc4ccc(C#N)cc4F)c3C#N)CC2)nc1
InChIKey: SFWORIUDBFNINU-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at GPR119 in human U20S cells assessed as binding to beta-arrestin by chemiluminescence analysis
Measurement: EC50 = 5.36 nM (pChEMBL 8.270000457763672)
Descriptors: MW 431.48, ALogP 3.54, HBA 8, HBD 0, PSA 103.65, QED 0.59
Compound (SMILES): CC1(OC(=O)N2CCC(n3ncc(COc4ccc(C#N)cc4F)c3C#N)CC2)CC1
InChIKey: SVMYAXGNZKJUKV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at GPR119 in human U20S cells assessed as binding to beta-arrestin by chemiluminescence analysis
Measurement: EC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 423.45, ALogP 3.67, HBA 7, HBD 0, PSA 104.17, QED 0.73
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccnc(N3CCN(C)CC3)c2)cc2c1cnn2C(C)C
InChIKey: ULNXAWLQFZMIHX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2-mediated proliferation of human LNCaP cells after 6 days by chemiluminescence analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 541.7, ALogP 4.31, HBA 7, HBD 2, PSA 99.15, QED 0.34