lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)n1nc(C#Cc2cccc(O)c2)c2c(N)ncnc21
InChIKey: HFGDXJQGICLTIE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of p110gamma
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 293.33, ALogP 2.09, HBA 6, HBD 2, PSA 89.85, QED 0.67
Compound (SMILES): C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.O=C(O)/C=C\C(=O)O
InChIKey: YREISLCRUMOYAY-IIPCNOPRSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.41, ALogP 1.53, HBA 3, HBD 3, PSA 68.36, QED 0.8
Compound (SMILES): CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C.O=[N+]([O-])O
InChIKey: PRZXEPJJHQYOGF-GNAZCLTHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 208.26, ALogP 1.16, HBA 4, HBD 0, PSA 44.12, QED 0.7
Compound (SMILES): CN1[C@@H]2CC[C@H]1CC(O[C@@H](c1ccccc1)c1ccccc1N)C2
InChIKey: KZFDKINRISJFCO-APZTZJSISA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.45, ALogP 4, HBA 3, HBD 1, PSA 38.49, QED 0.86
Compound (SMILES): Cl.NCC(=O)c1ccccc1
InChIKey: CVXGFPPAIUELDV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 135.17, ALogP 0.83, HBA 2, HBD 1, PSA 43.09, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)NCCN2CCC(n3c(O)nc4ccccc43)CC2)cc1
InChIKey: MGJVXHJJLUSUHL-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70496
Assay: Inhibition of N-terminally truncated rat PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 378.48, ALogP 3.12, HBA 5, HBD 2, PSA 70.39, QED 0.72
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccco1
InChIKey: VINUTNSITPWXDD-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70496
Assay: Inhibition of N-terminally truncated rat PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 354.41, ALogP 1.99, HBA 5, HBD 2, PSA 83.27, QED 0.73
Compound (SMILES): C=Cc1ccc(C(=O)NCCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1
InChIKey: RXEMEYIKURNJLE-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70496
Assay: Inhibition of N-terminally truncated rat PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 390.49, ALogP 3.04, HBA 4, HBD 2, PSA 70.13, QED 0.68
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc[nH]1
InChIKey: XDFGIRYIOADGQC-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70496
Assay: Inhibition of N-terminally truncated rat PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 353.43, ALogP 1.72, HBA 4, HBD 3, PSA 85.92, QED 0.65
Compound (SMILES): COc1cc(C(=O)NCCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc(OC)c1OC
InChIKey: WNYCYGCNORZQPH-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70496
Assay: Inhibition of N-terminally truncated rat PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 454.53, ALogP 2.42, HBA 7, HBD 2, PSA 97.82, QED 0.54
Compound (SMILES): O=C(NCCO[C@@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O)NCCO[C@@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O[PH](O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O
InChIKey: VZXIHMMJDSBIEQ-LHSKIUOISA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Displacement of [3H]IP3 from rat recombinant N-terminal IP3R1 (1-604) expressed in chicken DT40 cells by equilibrium competitive binding assay
Measurement: Kd = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 954.33, ALogP -7.31, HBA 21, HBD 19, PSA 544.23, QED 0.04
Compound (SMILES): O=C(NCCO[C@@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O)OCCOCCOCCOCCOCCOCCOC(=O)NCCO[C@@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O[PH](O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O
InChIKey: PAQMDIZSFMIAAJ-QQQHVOGSSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Displacement of [3H]IP3 from rat recombinant N-terminal IP3R1 (1-604) expressed in chicken DT40 cells by equilibrium competitive binding assay
Measurement: Kd = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 1262.66
Compound (SMILES): O=C(NCCO[C@@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O)NCCO[C@H]1[C@@H](O)[C@H](OP(=O)(O)O)[C@@H](O[PH](O)(O)O)[C@H](O)[C@H]1OP(=O)(O)O
InChIKey: VZXIHMMJDSBIEQ-DZTSTRFFSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Displacement of [3H]IP3 from rat recombinant N-terminal IP3R1 (1-604) expressed in chicken DT40 cells by equilibrium competitive binding assay
Measurement: Kd = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 954.33, ALogP -7.31, HBA 21, HBD 19, PSA 544.23, QED 0.04
Compound (SMILES): O=C(NCCO[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O[PH](O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O)NCCO[C@@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O
InChIKey: UEFBKOOXHRKKMH-GUSBONCTSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Displacement of [3H]IP3 from rat recombinant N-terminal IP3R1 (1-604) expressed in chicken DT40 cells by equilibrium competitive binding assay
Measurement: Kd = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 1114.29
Compound (SMILES): O=C(NCCO[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)NCCO[C@@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O
InChIKey: LSLGFOPEQVZRFS-DOQYSHEDSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Displacement of [3H]IP3 from rat recombinant N-terminal IP3R1 (1-604) expressed in chicken DT40 cells by equilibrium competitive binding assay
Measurement: Kd = 2.81 nM (pChEMBL 8.550000190734863)
Descriptors: MW 712.38, ALogP -6.96, HBA 16, HBD 15, PSA 401.48, QED 0.06
Compound (SMILES): O=C(NCCO[C@@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O)C12CC3CC(CC(C3)C1)C2
InChIKey: CHOSAADDMFDSAS-PNRLNZIISA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Displacement of [3H]IP3 from rat recombinant N-terminal IP3R1 (1-604) expressed in chicken DT40 cells by equilibrium competitive binding assay
Measurement: Kd = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 625.39, ALogP -1.13, HBA 10, HBD 9, PSA 279.07, QED 0.1
Compound (SMILES): COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)cc(OC)c1
InChIKey: IKCRYIPVXLGUJT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of p110gamma
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 454.48, ALogP 4.33, HBA 7, HBD 2, PSA 102.44, QED 0.43
Compound (SMILES): COc1ccccc1-n1c(SCC(=O)Nc2ccc3nccnc3c2)nc2c(c1=O)CCCC2
InChIKey: AXVDURNCPXUGDZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of p110gamma
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 473.56, ALogP 3.79, HBA 8, HBD 1, PSA 99, QED 0.34
Compound (SMILES): C[C@H](NC[C@H](O)CP(=O)(O)CC1CCCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: JGGVBBYJRQOPPA-BBRMVZONSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 408.31, ALogP 4.86, HBA 3, HBD 3, PSA 69.56, QED 0.54
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc(Cl)cc(Cl)c1
InChIKey: ITAGWXHMZOIMAL-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70496
Assay: Inhibition of N-terminally truncated rat PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 433.34, ALogP 3.7, HBA 4, HBD 2, PSA 70.13, QED 0.64
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)c1ccccc1Cl
InChIKey: LCMNFAJWKRBLFW-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70496
Assay: Inhibition of N-terminally truncated rat PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 433.34, ALogP 3.7, HBA 4, HBD 2, PSA 70.13, QED 0.64
Compound (SMILES): O=C(CSc1ccccc1)NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: DBVPQUXUULCVDM-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70496
Assay: Inhibition of N-terminally truncated rat PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 410.54, ALogP 2.88, HBA 5, HBD 2, PSA 70.13, QED 0.59
Compound (SMILES): O=P(O)(O)O[C@@H]1[C@@H](O)[C@H](OP(=O)(O)O)C[C@H](O)[C@H]1OP(=O)(O)O
InChIKey: GHYKQXTYUPPQMF-DSOBHZJASA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Displacement of [3H]IP3 from rat recombinant N-terminal IP3R1 (1-604) expressed in chicken DT40 cells by equilibrium competitive binding assay
Measurement: Kd = 4.01 nM (pChEMBL 8.399999618530273)
Descriptors: MW 404.09, ALogP -2.45, HBA 8, HBD 8, PSA 240.74, QED 0.21
Compound (SMILES): NCCO[C@@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O
InChIKey: GPBLFCGWVORRDU-ANBNMOMCSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Displacement of [3H]IP3 from rat recombinant N-terminal IP3R1 (1-604) expressed in chicken DT40 cells by equilibrium competitive binding assay
Measurement: Kd = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 463.16, ALogP -3.5, HBA 10, HBD 9, PSA 275.99, QED 0.15
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](COCC(=O)Nc2ccc(/N=N/c3ccc(NC(=O)COC[C@H]4NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](CC)NC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C4=O)cc3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: RCKLAOJYIUCSKW-DMSAQNSPSA-N
Target: Protein phosphatase 3 catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q08209
Assay: Inhibition of calcineurin-mediated NFAT activation in human Jurkat cells by luciferase reporter gene assay
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 2729.57
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](COCC(=O)Nc2ccc(N=Nc3ccc(NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)cc3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: DRYOHQIGNKGEAS-STSUPSDUSA-N
Target: Protein phosphatase 3 catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q08209
Assay: Inhibition of calcineurin-mediated streptavidin-coupled NFAT activation in human Jurkat cells by luciferase reporter gene assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 1697.21
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIKey: PFPXIIGXRXHJNO-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70496
Assay: Inhibition of N-terminally truncated rat PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 446.47, ALogP 2.86, HBA 4, HBD 2, PSA 64.68, QED 0.74
Compound (SMILES): O=C(c1ccc(Cl)cc1)N(CCN1CCC2(CC1)C(=O)NCN2c1ccccc1)C(=O)c1ccc(Cl)cc1
InChIKey: KIOMHAPZIAUVSW-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70496
Assay: Inhibition of N-terminally truncated rat PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 551.47, ALogP 4.7, HBA 5, HBD 1, PSA 72.96, QED 0.45
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS
InChIKey: RGJOEKWQDUBAIZ-IBOSZNHHSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant p300
Measurement: IC50 = 45940 nM (pChEMBL 4.340000152587891)
Descriptors: MW 767.54, ALogP -1.67, HBA 18, HBD 10, PSA 346.56, QED 0.06
Compound (SMILES): CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C
InChIKey: XLMALTXPSGQGBX-GCJKJVERSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 1739 nM (pChEMBL 5.760000228881836)
Descriptors: MW 339.48, ALogP 4.28, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): CCCCCCCCCCCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RIOYIVFVKHSLHF-CIVUBGFFSA-N
Target: Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ51
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FACL19 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki = 67400 nM (pChEMBL 4.170000076293945)
Descriptors: MW 528.63, ALogP 1.33, HBA 12, HBD 4, PSA 191.78, QED 0.24
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nccn21
InChIKey: RZRDQZQPTISYKY-JWXFUTCRSA-N
Target: Beta-mannosidase (SINGLE PROTEIN), Bacteroides thetaiotaomicron (strain ATCC 29148 / DSM 2079 / NCTC10582 / E50 / VPI-5482)
UniProt: Q8AAK6
Assay: Inhibition of Bacteroides thetaiotaomicron beta-mannosidase 2A N461A mutant expressed in Escherichia coli assessed as inhibition of 4-methyllumbelliferone release by spectrophotometry
Measurement: Ki = 28110 nM (pChEMBL 4.550000190734863)
Descriptors: MW 200.19, ALogP -1.81, HBA 6, HBD 4, PSA 98.74, QED 0.43
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(CCc3ccccc3)cn21
InChIKey: MLRMIFDEZCZOAE-KBXIAJHMSA-N
Target: Beta-mannosidase (SINGLE PROTEIN), Bacteroides thetaiotaomicron (strain ATCC 29148 / DSM 2079 / NCTC10582 / E50 / VPI-5482)
UniProt: Q8AAK6
Assay: Inhibition of Bacteroides thetaiotaomicron beta-mannosidase 2A W198G mutant expressed in Escherichia coli assessed as inhibition of 4-methyllumbelliferone release by spectrophotometry
Measurement: Ki = 14230 nM (pChEMBL 4.849999904632568)
Descriptors: MW 304.35, ALogP -0.03, HBA 6, HBD 4, PSA 98.74, QED 0.64
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(CNc3ccccc3)cn21
InChIKey: ADKWVGPRAQKVKB-MQYQWHSLSA-N
Target: Beta-mannosidase (SINGLE PROTEIN), Bacteroides thetaiotaomicron (strain ATCC 29148 / DSM 2079 / NCTC10582 / E50 / VPI-5482)
UniProt: Q8AAK6
Assay: Inhibition of Bacteroides thetaiotaomicron beta-mannosidase 2A W198G mutant expressed in Escherichia coli assessed as inhibition of 4-methyllumbelliferone release by spectrophotometry
Measurement: Ki = 58470 nM (pChEMBL 4.230000019073486)
Descriptors: MW 305.33, ALogP -0.2, HBA 7, HBD 5, PSA 110.77, QED 0.53
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(COc3ccccc3)cn21
InChIKey: QPCZHWRIMMSVNT-MQYQWHSLSA-N
Target: Beta-mannosidase (SINGLE PROTEIN), Bacteroides thetaiotaomicron (strain ATCC 29148 / DSM 2079 / NCTC10582 / E50 / VPI-5482)
UniProt: Q8AAK6
Assay: Inhibition of Bacteroides thetaiotaomicron beta-mannosidase 2A N461A mutant expressed in Escherichia coli assessed as inhibition of 4-methyllumbelliferone release by spectrophotometry
Measurement: Ki = 19130 nM (pChEMBL 4.71999979019165)
Descriptors: MW 306.32, ALogP -0.24, HBA 7, HBD 4, PSA 107.97, QED 0.62
Compound (SMILES): NCC/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: ZLIQDFHJGBHZAQ-JWXFUTCRSA-N
Target: Beta-mannosidase (SINGLE PROTEIN), Bacteroides thetaiotaomicron (strain ATCC 29148 / DSM 2079 / NCTC10582 / E50 / VPI-5482)
UniProt: Q8AAK6
Assay: Inhibition of Bacteroides thetaiotaomicron beta-mannosidase 2A W395A mutant expressed in Escherichia coli assessed as inhibition of 4-methyllumbelliferone release by spectrophotometry
Measurement: Ki = 37360 nM (pChEMBL 4.429999828338623)
Descriptors: MW 219.24, ALogP -3.61, HBA 6, HBD 6, PSA 131.33, QED 0.29
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCc1nnn[nH]1
InChIKey: DEOJDUHRJBKATO-UHFFFAOYSA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 243.23, ALogP 0.04, HBA 5, HBD 1, PSA 91.84, QED 0.77
Compound (SMILES): CCC/N=C1\N[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: LIWBMOANWHCHAN-NGJRWZKOSA-N
Target: Beta-mannosidase (SINGLE PROTEIN), Bacteroides thetaiotaomicron (strain ATCC 29148 / DSM 2079 / NCTC10582 / E50 / VPI-5482)
UniProt: Q8AAK6
Assay: Inhibition of Bacteroides thetaiotaomicron beta-mannosidase 2A N461A mutant expressed in Escherichia coli assessed as inhibition of 4-methyllumbelliferone release by spectrophotometry
Measurement: Ki = 34760 nM (pChEMBL 4.460000038146973)
Descriptors: MW 218.25, ALogP -2.16, HBA 5, HBD 5, PSA 105.31, QED 0.37
Compound (SMILES): OC[C@H]1CNC(O)[C@@H](O)[C@@H]1O
InChIKey: BHOYFRIRWXBNHP-VRPWFDPXSA-N
Target: Beta-mannosidase (SINGLE PROTEIN), Bacteroides thetaiotaomicron (strain ATCC 29148 / DSM 2079 / NCTC10582 / E50 / VPI-5482)
UniProt: Q8AAK6
Assay: Inhibition of Bacteroides thetaiotaomicron beta-mannosidase 2A W645A mutant expressed in Escherichia coli assessed as inhibition of 4-methyllumbelliferone release by spectrophotometry
Measurement: Ki = 1109 nM (pChEMBL 5.960000038146973)
Descriptors: MW 163.17, ALogP -2.76, HBA 5, HBD 5, PSA 92.95, QED 0.29
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)N/N=C/c2ccc(O)c(O)c2O)cc1)NO
InChIKey: KGDMFBRXTHKRPA-GRCJMCHGSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 357.32, ALogP 1.09, HBA 7, HBD 6, PSA 151.48, QED 0.15
Compound (SMILES): Cn1c(/C=C/C(=O)NO)ccc1C(=O)Cc1ccccc1
InChIKey: YYAOCLJWLGXHIZ-CSKARUKUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 284.31, ALogP 1.97, HBA 4, HBD 2, PSA 71.33, QED 0.38
Compound (SMILES): C=C[C@@H](O)[C@@H]1O[C@H]1/C=C/[C@@H]1O[C@@H]1[C@@H](C)O
InChIKey: DLVJMFOLJOOWFS-VJIFSZOSSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3
Measurement: Ki = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 212.25, ALogP 0.01, HBA 4, HBD 2, PSA 65.52, QED 0.5
Compound (SMILES): OC[C@H]1N/C(=N/O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: VBXHGXTYZGYTQG-SQOUGZDYSA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q42656
Assay: Inhibition of green coffee bean alpha-galactosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 192.17, ALogP -3.18, HBA 6, HBD 6, PSA 125.54, QED 0.19
Compound (SMILES): CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(C(=O)NO)cc3)ccc2c1
InChIKey: YALNUENQHAQXEA-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 421.5, ALogP 4.55, HBA 5, HBD 3, PSA 90.9, QED 0.37
Compound (SMILES): C#C[C@]1(O)C=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC
InChIKey: SIGSPDASOTUPFS-XUDSTZEESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 310.44, ALogP 3.66, HBA 2, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIKey: PPAIMZHKIXDJRN-FMDGEEDCSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: null: Enzymatic reactions were carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acetyl-β-D-glucosaminide dihydrate (Sigma M2133) dissolved in ddH2O, as a substrate. The amount of purified human O-GlcNAcase enzyme used in the reaction was 0.7 nM. Test compound of varying concentrations was added to the enzyme prior to initiation of the reaction. The reaction was performed at room temperature in a 96-well plate and was initiated with the addition of substrate. The production of fluorescent product was measured every 60 sec for 45 min with a Tecan Infinite M200 plate-reader with excitation at 355 nM and emission detected at 460 nM, with 4-Methylumbelliferone (Sigma M1381) used to produce a standard curve.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 248.3, ALogP -1.49, HBA 7, HBD 4, PSA 94.31, QED 0.48
Compound (SMILES): CC(=O)Nc1nc(C(=O)O)cs1
InChIKey: ZKINQVZUSLLCJY-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 186.19, ALogP 0.8, HBA 4, HBD 2, PSA 79.29, QED 0.72
Compound (SMILES): O=C(O)c1cccc(-c2nc3ccccc3[nH]2)c1
InChIKey: BQKXFNQLZLSSEP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 238.25, ALogP 2.93, HBA 2, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): O=C(N1CCc2cc(O)ccc2C1)C(F)(F)F
InChIKey: QNFSENFVEFYGPS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha ligand binding domain expressed in Escherichia coli BL21(DE3) cells assessed as recruitment of fluorescently labeled nuclear coactivator Scr1 after 1 hr by fluorescence polarization assay
Measurement: EC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 245.2, ALogP 1.84, HBA 2, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)O)s1
InChIKey: ABACPIACDWJIOD-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 199.23, ALogP 0.87, HBA 3, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): N#Cc1ccsc1NC(=O)c1ccccn1
InChIKey: XNEHUAKGYXQSBF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 229.26, ALogP 2.27, HBA 4, HBD 1, PSA 65.78, QED 0.86
Compound (SMILES): Cc1[nH]c(C(C)(C)C)cc1C(=O)NCCCN1CCN(c2cccc(Cl)c2Cl)CC1.Cl
InChIKey: VICDGQQXZAXNJE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 451.44, ALogP 4.87, HBA 3, HBD 2, PSA 51.37, QED 0.62
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(C(C)(C)C)n1C
InChIKey: XXOSGQBANRFRIF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 465.47, ALogP 4.88, HBA 4, HBD 1, PSA 40.51, QED 0.62
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CCNC(=O)c2cc(-c3ccccc3)n(C)c2C)CC1
InChIKey: GOUAXPYSARUMIM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 451.01, ALogP 4.51, HBA 4, HBD 1, PSA 40.51, QED 0.6
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CCNC(=O)c2cc(C(C)(C)C)n(C)c2C)CC1
InChIKey: IHYPNNNWGXNBMX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 431.02, ALogP 4.14, HBA 4, HBD 1, PSA 40.51, QED 0.77
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(OC)c2)cc1
InChIKey: JVSYKMQEVJDAIF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 257.29, ALogP 2.96, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): COc1cccc(NC(=O)c2ccco2)c1
InChIKey: ARJHLCDDEHJQRC-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 217.22, ALogP 2.54, HBA 3, HBD 1, PSA 51.47, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C)cc2)cc1
InChIKey: ZVMFHSKXFRTBIG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 241.29, ALogP 3.26, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): COc1ccc(NC(=O)c2ccc(OC)cc2)cc1
InChIKey: QHJITBHWXMRQAX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 257.29, ALogP 2.96, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2C)c(OC)c1
InChIKey: VNZNUPVNALOWSG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.32, ALogP 3.26, HBA 3, HBD 1, PSA 47.56, QED 0.93
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3ccc(Cl)cc3Cl)CC2)cc(-c2ccccc2)n1C
InChIKey: PDPOBDGYEBMUHX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 485.46, ALogP 5.25, HBA 4, HBD 1, PSA 40.51, QED 0.47
Compound (SMILES): O=C1NC(=O)/C(=C2/C(=O)Nc3ccccc32)S1
InChIKey: SKRVRVSQHUZLBW-FPLPWBNLSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 246.25, ALogP 1.33, HBA 4, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCN1CCCC1
InChIKey: ILCODGITBOXMED-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of methyl transferase activity of G9a assessed as inhibition of H3K9 methylation by chemiluminescence based oxygen tunneling assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 511.72, ALogP 3.15, HBA 9, HBD 1, PSA 69.23, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C)cc2)c(OC)c1
InChIKey: AGWCBNJDPXUGEN-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 271.32, ALogP 3.26, HBA 3, HBD 1, PSA 47.56, QED 0.93
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)cc2)ccn1
InChIKey: VQIBSZYZJIEVJB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full-length N-terminal GST-tagged p38alpha expressed in Escherichia coli by radiometric kinase assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 459.55, ALogP 3.23, HBA 6, HBD 2, PSA 86.8, QED 0.56
Compound (SMILES): CN1CCN(Cc2ccc(C(=O)Nc3ccc(OCCN4CCOCC4)c4ccccc34)cc2)CC1
InChIKey: XIWBIVHGXQNDRO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full-length N-terminal GST-tagged p38alpha expressed in Escherichia coli by radiometric kinase assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 488.63, ALogP 3.55, HBA 6, HBD 1, PSA 57.28, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: VZONEKWHHXKRRX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full-length N-terminal GST-tagged p38alpha expressed in Escherichia coli by radiometric kinase assay
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 498.9, ALogP 6.91, HBA 5, HBD 3, PSA 91.83, QED 0.28
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(OCCN2CCOCC2)c2ccccc12
InChIKey: IKJIRGXOQLNWKM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full-length N-terminal GST-tagged p38alpha expressed in Escherichia coli by radiometric kinase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 493.91, ALogP 5.87, HBA 4, HBD 2, PSA 62.83, QED 0.45
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3ccccc3Br)CC2)cc(-c2ccccc2)n1C
InChIKey: MCHASZRLOYWYKB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 495.47, ALogP 4.71, HBA 4, HBD 1, PSA 40.51, QED 0.48
Compound (SMILES): COc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccccc4)n(C)c3C)CC2)c1OC
InChIKey: CZXBPXYQHYAPBF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 1259 nM (pChEMBL 5.900000095367432)
Descriptors: MW 476.62, ALogP 3.96, HBA 6, HBD 1, PSA 58.97, QED 0.47
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)cc(-c2ccccc2)n1C
InChIKey: JIUFRGXCNZAJEV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 434.56, ALogP 4.08, HBA 4, HBD 1, PSA 40.51, QED 0.57
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc4cccnc34)CC2)cc(-c2ccccc2)n1C
InChIKey: HSGTXFOSGPTDRB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 467.62, ALogP 4.49, HBA 5, HBD 1, PSA 53.4, QED 0.41
Compound (SMILES): N[C@@H](Cc1c(F)cc(O)cc1F)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)O)c1nc2ccccc2[nH]1
InChIKey: VHQDQWVFVCXFSZ-TUSQITKMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in mouse vas deference
Measurement: Kd = 1.122 nM (pChEMBL 8.949999809265137)
Descriptors: MW 563.56, ALogP 2.7, HBA 6, HBD 5, PSA 161.64, QED 0.22
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)O)c1nc2ccccc2[nH]1
InChIKey: XHZHJSMIRRPOFA-TUSQITKMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in mouse vas deference
Measurement: Kd = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 527.58, ALogP 2.42, HBA 6, HBD 5, PSA 161.64, QED 0.24
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCN1CCCCC1
InChIKey: VSKQPWCCYSFMOY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a in human MDA-MB-231 cells assessed as reduction of H3K9me2 after 48 hrs by In-Cell Western assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 525.74, ALogP 3.54, HBA 9, HBD 1, PSA 69.23, QED 0.5
Compound (SMILES): COc1ccc(C(=O)Nc2cc(OC)ccc2OC)cc1
InChIKey: CFFUCEHTAUTSAT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 287.31, ALogP 2.96, HBA 4, HBD 1, PSA 56.79, QED 0.92
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIKey: BBZXKDAPACZAMH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full-length N-terminal GST-tagged p38alpha expressed in Escherichia coli by radiometric kinase assay
Measurement: IC50 = 189.3 nM (pChEMBL 6.71999979019165)
Descriptors: MW 532.65, ALogP 7.03, HBA 7, HBD 3, PSA 109.65, QED 0.22
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc2)ccn1
InChIKey: HOHLGEPKIHZUGO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full-length N-terminal GST-tagged p38alpha expressed in Escherichia coli by radiometric kinase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 498.59, ALogP 5.67, HBA 6, HBD 3, PSA 110.17, QED 0.32
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2)ccn1
InChIKey: RQLWMLCETYOBRR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full-length N-terminal GST-tagged p38alpha expressed in Escherichia coli by radiometric kinase assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 474.57, ALogP 3.62, HBA 6, HBD 3, PSA 98.83, QED 0.48
Compound (SMILES): O=C(Nc1ccc(OCCN2CCOCC2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: CYTGCHOMPXDYOU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full-length N-terminal GST-tagged p38alpha expressed in Escherichia coli by radiometric kinase assay
Measurement: IC50 = 105.5 nM (pChEMBL 6.980000019073486)
Descriptors: MW 443.85, ALogP 4.71, HBA 4, HBD 2, PSA 62.83, QED 0.68
Compound (SMILES): Cc1ccc2cccc(N3CCN(CCCNC(=O)c4cc(-c5ccccc5)n(C)c4C)CC3)c2n1
InChIKey: GYTRINPMPBZDFP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 481.64, ALogP 4.8, HBA 5, HBD 1, PSA 53.4, QED 0.39
Compound (SMILES): N[C@@H](Cc1c(F)cc(O)cc1F)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2[nH]1
InChIKey: ZTUUPZLTZQOFHG-URXFXBBRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deference
Measurement: IC50 = 67.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 505.53, ALogP 2.69, HBA 5, HBD 4, PSA 124.34, QED 0.32
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2[nH]1
InChIKey: JKXJJLHYGBYWBT-URXFXBBRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deference
Measurement: IC50 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 469.55, ALogP 2.41, HBA 5, HBD 4, PSA 124.34, QED 0.35
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C)C(C)C
InChIKey: UYLUQCREUVDEDF-RWVHMXOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deference
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 974.13, ALogP -0.22, HBA 12, HBD 12, PSA 350.57, QED 0.05
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c(F)cc(O)cc1F)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: BBXVKTVPOYINAV-PJJOLMOESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deference
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 982.05, ALogP -0.56, HBA 12, HBD 12, PSA 350.57, QED 0.05
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCNCc1ccccc1)C(=O)O
InChIKey: JSIHJYXAUYNRRM-CHQNGUEUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in mouse vas deference
Measurement: Kd = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 586.73, ALogP 3.36, HBA 6, HBD 5, PSA 144.99, QED 0.19
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(F)cc1)N2C/C=C/CF
InChIKey: SGCXLJVGGMOGGK-PMWAWBRWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET
Measurement: Ki = 2607 nM (pChEMBL 5.579999923706055)
Descriptors: MW 335.39, ALogP 3.46, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)cc1)N2C/C=C/CF
InChIKey: LMVDJMCDHZLBFE-PMWAWBRWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 351.85, ALogP 3.98, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Br)cc1)N2C/C=C/CF
InChIKey: FXIKVFNIIRHKBX-PMWAWBRWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 396.3, ALogP 4.08, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: PVNAJCHBKOKIIB-KKYBWPPWSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Displacement of [3H]substance P frome rat NK2 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 1267.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: PVNAJCHBKOKIIB-BHXQQXLMSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Displacement of [3H]substance P frome rat NK2 receptor
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 1267.43
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: DKZNWZVQLFXZER-YRMIJQASSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Displacement of [3H]substance P frome rat NK2 receptor
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1477.71
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: DKZNWZVQLFXZER-JHOFKJSISA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Displacement of [3H]substance P frome rat NK2 receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1477.71
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3ccc(Cl)c(Cl)c3)CC2)c1C.Cl
InChIKey: UZOQQWLFKZUEAL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 513.51, ALogP 6.12, HBA 4, HBD 1, PSA 40.51, QED 0.35
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc(Br)c3)CC2)c1C
InChIKey: WEARRJZMFZNKLA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 523.52, ALogP 5.58, HBA 4, HBD 1, PSA 40.51, QED 0.37
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3ccccc3OC)CC2)c1C
InChIKey: LXGOBFZKOTZTKI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 1084 nM (pChEMBL 5.960000038146973)
Descriptors: MW 474.65, ALogP 4.82, HBA 5, HBD 1, PSA 49.74, QED 0.43
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)O)N(C)C
InChIKey: MDTMCHLPEWCDEO-SFTDATJTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in mouse vas deference
Measurement: Kd = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 396.49, ALogP 2.52, HBA 4, HBD 2, PSA 81.08, QED 0.81
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(I)cc1)N2C/C=C/CF
InChIKey: YANGDSFZAMQEBP-PMWAWBRWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 443.3, ALogP 3.93, HBA 3, HBD 0, PSA 29.54, QED 0.39
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(C)cc1)N2C/C=C/CF
InChIKey: XZWRXMFAFBSAJC-OWANBTPYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 331.43, ALogP 3.63, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCOCCN(C)C
InChIKey: AULLUGALUBVBDD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Activity at methyl transferase activity GLP by chemiluminescence based oxygen tunneling assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 515.7, ALogP 2.24, HBA 10, HBD 1, PSA 78.46, QED 0.45
Compound (SMILES): CC1(C)SSC(C)(C)[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: MCMMCRYPQBNCPH-ZQRMPTRQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 645.8, ALogP 1.11, HBA 9, HBD 7, PSA 199.95, QED 0.21