lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: QQSPWJZNPRUUJQ-CMTIAEDTSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 572.77, ALogP 4.86, HBA 5, HBD 3, PSA 129.64, QED 0.3
Compound (SMILES): CCCCCC(O)c1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: JRLOEMCOOZSCQP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 335.45, ALogP 5.43, HBA 3, HBD 1, PSA 42.35, QED 0.56
Compound (SMILES): O=C(O)CNC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: XCMUCRMMVDSVEL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Dissociation constant for binding to SH2 domain of p56 lck tyrosine kinase
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 224.17, ALogP 0.41, HBA 4, HBD 2, PSA 109.54, QED 0.57
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O
InChIKey: XUGWUUDOWNZAGW-VDAHYXPESA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Time course of inactivation of bovine liver S-adenosyl-homocysteine hydrolase
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 263.26, ALogP -1.4, HBA 8, HBD 4, PSA 130.31, QED 0.49
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc([S+](C)[O-])cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: VVFWIKQAXZHMNQ-WWBASHGMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 556.77, ALogP 5.2, HBA 4, HBD 3, PSA 118.56, QED 0.28
Compound (SMILES): CC(C)c1cccc(-c2ccc(C[C@H](CC(=O)NO)C(=O)N[C@H]3c4ccccc4C[C@H]3O)cc2)c1
InChIKey: TVIRTWMMZYUJOB-INOCPDNRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity for human gelatinase A (MMP-2)
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 472.59, ALogP 4.31, HBA 4, HBD 4, PSA 98.66, QED 0.29
Compound (SMILES): Nc1ccc(C(=O)NCC(=O)O)cc1
InChIKey: HSMNQINEKMPTIC-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 194.19, ALogP 0.08, HBA 3, HBD 3, PSA 92.42, QED 0.59
Compound (SMILES): CC[C@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12
InChIKey: XCVPQQKZRNPVKM-NVQGEFCDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant (Ki) Cytochrome P450 19A1
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 312.45, ALogP 4.5, HBA 2, HBD 0, PSA 34.14, QED 0.71
Compound (SMILES): CCCC[C@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12
InChIKey: TYNLGMGANHYOFS-VPQTXNHLSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant (Ki) Cytochrome P450 19A1
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 340.51, ALogP 5.28, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): CCCCNS(=O)(=O)c1ccccc1-c1ccc(C[C@H](CC(=O)NO)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1
InChIKey: BLYOONREWFOUNV-FIYSCABWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity for human gelatinase A (MMP-2)
Measurement: Ki = 2033 nM (pChEMBL 5.690000057220459)
Descriptors: MW 565.69, ALogP 3.26, HBA 6, HBD 5, PSA 144.83, QED 0.13
Compound (SMILES): CC(=O)N(CC(=O)O)c1ccccc1
InChIKey: SHXTZVXDUILKNY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase from rat lens. Value ranges from 5 - 97
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 193.2, ALogP 1.12, HBA 2, HBD 1, PSA 57.61, QED 0.78
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: ZDQSOHOQTUFQEM-NURRSENYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Ability to bind the major cystolic receptor FK506 binding protein 12 by using competitive binding assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 792.02, ALogP 4.47, HBA 12, HBD 3, PSA 178.36, QED 0.2
Compound (SMILES): CCN1C(C(=O)N[C@H](C=O)Cc2ccccc2)=Cc2cc3c(cc2S1(=O)=O)OCCO3
InChIKey: JXPOSONKGPLCCC-KRWDZBQOSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory concentration against MOLT-4 cells (human T-cell leukemia cell line)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 442.49, ALogP 1.75, HBA 6, HBD 1, PSA 102.01, QED 0.68
Compound (SMILES): COc1ccc(C(=O)NCC(=O)O)cc1
InChIKey: SIEIOUWSTGWJGE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase from rat lens. Value ranges from 35-160
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 209.2, ALogP 0.51, HBA 3, HBD 2, PSA 75.63, QED 0.76
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(SC)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: ZQJRBAHLNKPYFN-CMTIAEDTSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 540.77, ALogP 6.18, HBA 4, HBD 3, PSA 95.5, QED 0.25
Compound (SMILES): O=C(O)CN(C(=O)c1ccccc1)c1ccccc1
InChIKey: NHWGJPPIJZCZBZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against aldose reductase in rat lens
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 255.27, ALogP 2.42, HBA 2, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): N#CN1CC(CNC(=O)C2CCCCC2)C1
InChIKey: QFRLOVNUDLMMCT-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity tested against Human Cathepsin L using Z-Phe-Arg-pNA as substrate
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 221.3, ALogP 1.1, HBA 3, HBD 1, PSA 56.13, QED 0.73
Compound (SMILES): O=C(O)CNC(=O)c1ccc2ccccc2c1
InChIKey: XPQCDYYJHJOAIC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase from rat lens. Value ranges from 25-64
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 229.24, ALogP 1.65, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): CCCCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)C1Cc2cc3c(cc2S(=O)(=O)N1CC)OCCO3
InChIKey: RYXXNZJDWSUNTN-BGERDNNASA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity tested against human calpain 1 in Molt-4 cells (intact human T-cell leukemia cell line)
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 543.64, ALogP 1.61, HBA 7, HBD 2, PSA 131.11, QED 0.34
Compound (SMILES): CCN1C(C(=O)N[C@H](C=O)Cc2ccccc2)Cc2cc3c(cc2S1(=O)=O)OCCO3
InChIKey: NYRPMOIPQNHQBP-ZENAZSQFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity towards human calpain I
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 444.51, ALogP 1.32, HBA 6, HBD 1, PSA 102.01, QED 0.67
Compound (SMILES): N#CN1CC(CNS(=O)(=O)c2ccccc2)C1
InChIKey: UIOWYXXRERXCMP-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity tested against Human Cathepsin L using Z-Phe-Arg-pNA as substrate
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 251.31, ALogP 0.38, HBA 4, HBD 1, PSA 73.2, QED 0.79
Compound (SMILES): N#CN1CC(CNC(=O)c2ccccc2)C1
InChIKey: HZJOEDHTKKTHRB-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity tested against Human Cathepsin L using Z-Phe-Arg-pNA as substrate
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 215.26, ALogP 0.83, HBA 3, HBD 1, PSA 56.13, QED 0.76
Compound (SMILES): CCN1C(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCNS(=O)(=O)c2ccc(-c3ccccn3)s2)Cc2cc3c(cc2S1(=O)=O)OCCO3
InChIKey: PMYZWRMMIATWCB-PMCHYTPCSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against human calpain 1 in Molt-4 cells (intact human T-cell leukemia cell line)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 753.88, ALogP 1.91, HBA 11, HBD 3, PSA 190.17, QED 0.13
Compound (SMILES): O=C1[C@@H](NS(=O)(=O)c2cc3ncccc3s2)CCN1Cc1cc2cc[nH]cc-2n1
InChIKey: YKDGUSPLRQPKMU-AWEZNQCLSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Binding affinity on bovine pancreatic trypsin enzyme
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 427.51, ALogP 2.2, HBA 6, HBD 2, PSA 108.05, QED 0.51
Compound (SMILES): O=C(C[C@@H](Cc1ccc(-c2ccccc2CO)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO
InChIKey: KRMDDILTPWLCKE-QQSVUBKYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity for human gelatinase A (MMP-2)
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 460.53, ALogP 2.67, HBA 5, HBD 5, PSA 118.89, QED 0.26
Compound (SMILES): N#CN1CCC1
InChIKey: VEYKJLZUWWNWAL-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity tested against Human Cathepsin L using Z-Phe-Arg-pNA as substrate
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 82.11, ALogP 0.17, HBA 2, HBD 0, PSA 27.03, QED 0.39
Compound (SMILES): C[N+](C)(C)CC#CCN1OCCC1=O
InChIKey: VMJUMJZAOIVNNS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity against Muscarinic receptor M2 in rat brain using [3H]QNB (quinuclidinyl benzylate) radioligand at a concentration of 0.12 nM
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 197.26, ALogP -0.14, HBA 2, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): CCN1C(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCCNS(=O)(=O)c2ccc(F)cc2)Cc2cc3c(cc2S1(=O)=O)OCCO3
InChIKey: RKPKFJWNGYASQH-PMCHYTPCSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against human calpain 1 in Molt-4 cells (intact human T-cell leukemia cell line)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 702.78, ALogP 1.31, HBA 9, HBD 3, PSA 177.28, QED 0.18
Compound (SMILES): CCN1C(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCNS(=O)(=O)c2ccc(F)cc2)Cc2cc3c(cc2S1(=O)=O)OCCO3
InChIKey: BFJNEPDSKFMGFV-SKCDSABHSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against human calpain 1 in Molt-4 cells (intact human T-cell leukemia cell line)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 688.76, ALogP 0.92, HBA 9, HBD 3, PSA 177.28, QED 0.18
Compound (SMILES): CCN1C(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCCNS(=O)(=O)c2ccccc2)Cc2cc3c(cc2S1(=O)=O)OCCO3
InChIKey: LFFGXCHUIUEMCG-PMCHYTPCSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against human calpain 1 in Molt-4 cells (intact human T-cell leukemia cell line)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 684.79, ALogP 1.17, HBA 9, HBD 3, PSA 177.28, QED 0.18
Compound (SMILES): CCN1C(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCNS(=O)(=O)c2ccccc2)Cc2cc3c(cc2S1(=O)=O)OCCO3
InChIKey: RMFBRTUWKVBHBU-SKCDSABHSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against human calpain 1 in Molt-4 cells (intact human T-cell leukemia cell line)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 670.77, ALogP 0.78, HBA 9, HBD 3, PSA 177.28, QED 0.19
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)O)C(=O)Nc1ccccc1
InChIKey: DLCYKLDSIUJNLE-COPCDDAFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human stromelysin-3 (MMP-3)
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 439.56, ALogP 3.22, HBA 4, HBD 4, PSA 107.53, QED 0.41
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(CCC)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: NFMRFQNSUWXJSA-XPWALMASSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 460.66, ALogP 4.75, HBA 3, HBD 3, PSA 95.5, QED 0.37
Compound (SMILES): N#CN1CCCC1CNC(=O)c1ccccc1
InChIKey: FOGFAEVNSYGOFG-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity tested against Human Cathepsin L using Z-Phe-Arg-pNA as substrate
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 229.28, ALogP 1.36, HBA 3, HBD 1, PSA 56.13, QED 0.8
Compound (SMILES): COc1cccc2c1C(CCCN1CCN(c3ccccc3)CC1)=CCC2
InChIKey: PLKWFBNSIMCFTD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of binding of radioligand [3H]spiroperidol to dopamine D2 receptor in rat striatal membranes
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 362.52, ALogP 4.63, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): N[C@@]1(C(=O)O)CS[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: QBHIOYZCUZBIEN-MDASVERJSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Ability to displace [3H]LY-341,495 from recombinant human Metabotropic glutamate receptor 3 expressed in RGT cells.
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 203.22, ALogP -0.79, HBA 4, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): CCCN(CCC)C1CCc2cccc(O)c2C1
InChIKey: ASXGJMSKWNBENU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in human HeLa cells assessed as inhibition of forskolin-stimulated cAMP formation after 10 mins by RIA
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): N=C(N)NCCCNCc1c[nH]c2ccccc12
InChIKey: MATURKKSYUGPNH-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Tested for its binding affinity towards human recombinant Melanocortin 3 receptor by using radioligand binding assay
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 245.33, ALogP 1.13, HBA 2, HBD 5, PSA 89.72, QED 0.3
Compound (SMILES): NCCNCc1ccc2ccccc2c1
InChIKey: RLFAMUCYODOFTP-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Tested for its binding affinity towards human recombinant Melanocortin 5 receptor by using radioligand binding assay
Measurement: Ki = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 200.28, ALogP 1.89, HBA 2, HBD 2, PSA 38.05, QED 0.74
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(-c3ncc[nH]3)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: ODAJGMHJQWCVQY-OZNIXHKMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 560.74, ALogP 5.85, HBA 4, HBD 4, PSA 124.18, QED 0.2
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccc(C[C@H](CC(=O)NO)C(=O)N[C@H]3c4ccccc4C[C@H]3O)cc2)c1
InChIKey: FPXJIRSUGPCTBC-QQSVUBKYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity for human gelatinase A (MMP-2)
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 523.61, ALogP 2.55, HBA 6, HBD 5, PSA 144.83, QED 0.22
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2c(C)cccc2C)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: RQQIQUQRTVOJTM-FULLSBAXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 522.73, ALogP 6.08, HBA 3, HBD 3, PSA 95.5, QED 0.3
Compound (SMILES): N#CN1CC(OCC2CCCCC2)C1
InChIKey: YQKMEJDAMLDEFV-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity tested against Human Cathepsin L using Z-Phe-Arg-pNA as substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 194.28, ALogP 1.75, HBA 3, HBD 0, PSA 36.26, QED 0.64
Compound (SMILES): CC1=NN=C(c2ccc(N)cc2)c2cc3c(cc2C1)OCO3
InChIKey: LFBZZHVSGAHQPP-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 293.33, ALogP 2.77, HBA 5, HBD 1, PSA 69.2, QED 0.82
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](CC(=O)NO)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1
InChIKey: LNOUSIQMHQJZBP-WIOYSNFSSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity for human gelatinase A (MMP-2)
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 460.53, ALogP 3.19, HBA 5, HBD 4, PSA 107.89, QED 0.31
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2cccc3ccccc23)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: FWCQVBZMZSRSKB-HRHHFINDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 544.74, ALogP 6.61, HBA 3, HBD 3, PSA 95.5, QED 0.23
Compound (SMILES): O=C(C[C@@H](Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO
InChIKey: YKDJPMMXYREXJX-NIDLKEISSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity for human gelatinase A (MMP-2)
Measurement: Ki = 1133 nM (pChEMBL 5.949999809265137)
Descriptors: MW 498.54, ALogP 2.36, HBA 7, HBD 5, PSA 153.12, QED 0.18
Compound (SMILES): COc1ccc2c(c1)CCC=C2CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: VWSKELFLZFKMMK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of binding of radioligand [3H]spiroperidol to dopamine D2 receptor in rat striatal membranes
Measurement: IC50 = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 396.96, ALogP 5.28, HBA 3, HBD 0, PSA 15.71, QED 0.66
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: HKGUEYWZKLSNKN-KWXIBIRDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 519.69, ALogP 5.33, HBA 4, HBD 3, PSA 119.29, QED 0.33
Compound (SMILES): N=C(N)N1CCN(Cc2ccc3ccccc3c2)CC1
InChIKey: OKZDWRBUGLKICO-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Tested for its binding affinity towards human recombinant Melanocortin 5 receptor by using radioligand binding assay
Measurement: Ki = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 268.36, ALogP 1.85, HBA 2, HBD 2, PSA 56.35, QED 0.65
Compound (SMILES): Cc1ccccc1-c1ccc(C[C@H](CC(=O)NO)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1
InChIKey: BDVACXGBIHLFIX-QQSVUBKYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity for human gelatinase A (MMP-2)
Measurement: Ki < 2.8 nM (pChEMBL 8.553000450134277)
Descriptors: MW 444.53, ALogP 3.49, HBA 4, HBD 4, PSA 98.66, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1
InChIKey: SJDOMIRMMUGQQK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to inhibit binding of radioligand [3H]spiroperidol to dopamine D2 receptor in rat striatal membranes
Measurement: Ki = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 393.49, ALogP 2.89, HBA 5, HBD 0, PSA 53.09, QED 0.53
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(CCc2ccccc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: IVVIGKFVPVPXEY-OZNIXHKMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 522.73, ALogP 5.58, HBA 3, HBD 3, PSA 95.5, QED 0.28
Compound (SMILES): COc1ccc2c(c1)CCC=C2CCCN1CCN(c2ccccc2)CC1
InChIKey: SBMUIESOBCIJNY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of binding of radioligand [3H]spiroperidol to dopamine D2 receptor in rat striatal membranes
Measurement: IC50 = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 362.52, ALogP 4.63, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): COc1ccc2c(c1)CCC=C2CCCN1CCNCC1
InChIKey: OQFOIKSARZMXEY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of binding of radioligand [3H]spiroperidol to dopamine D2 receptor in rat striatal membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.42, ALogP 2.71, HBA 3, HBD 1, PSA 24.5, QED 0.9
Compound (SMILES): N#CN1CC(OCc2ccccc2)C1
InChIKey: FYNJJNPBLZGHGM-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity tested against Human Cathepsin L using Z-Phe-Arg-pNA as substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 188.23, ALogP 1.37, HBA 3, HBD 0, PSA 36.26, QED 0.67
Compound (SMILES): N#CN1CCCC1CNS(=O)(=O)c1ccccc1
InChIKey: HLIKHCMPVITABX-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity tested against Human Cathepsin L using Z-Phe-Arg-pNA as substrate
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 265.34, ALogP 0.91, HBA 4, HBD 1, PSA 73.2, QED 0.82
Compound (SMILES): CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C
InChIKey: HQMNCQVAMBCHCO-DJRRULDNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.49, ALogP 5.65, HBA 3, HBD 0, PSA 35.53, QED 0.36
Compound (SMILES): CC(C)(C)c1cc(/C=C2\CCOC2=O)cc(C(C)(C)C)c1O
InChIKey: DFPYHQJPGCODSB-UKTHLTGXSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human neutrophil 5-lipoxygenase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 302.41, ALogP 4.32, HBA 3, HBD 1, PSA 46.53, QED 0.62
Compound (SMILES): COc1ccc2c(c1)CCC=C2CCCN1CCN(c2ccccn2)CC1
InChIKey: YFQVEXXLLCTPSB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of binding of radioligand [3H]spiroperidol to dopamine D2 receptor in rat striatal membranes
Measurement: IC50 = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 363.51, ALogP 4.02, HBA 4, HBD 0, PSA 28.6, QED 0.77
Compound (SMILES): CCN(C#N)CC
InChIKey: ZZTSQZQUWBFTAT-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity tested against Human Cathepsin L using Z-Phe-Arg-pNA as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 98.15, ALogP 0.81, HBA 2, HBD 0, PSA 27.03, QED 0.38
Compound (SMILES): N#CN1CCCC1
InChIKey: QJRYYOWARFCJQZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C after 1 hr
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 96.13, ALogP 0.56, HBA 2, HBD 0, PSA 27.03, QED 0.41
Compound (SMILES): CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O
InChIKey: FXCMGCFNLNFLSH-JTQLQIEISA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Agonist activity at Pseudomonas aeruginosa LasR cognate receptor expressed in Escherichia coli harboring pKDT17 assessed as activation of lasB expression by LacZ reporter gene assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 241.29, ALogP 0.96, HBA 4, HBD 1, PSA 72.47, QED 0.41
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(Oc2ccccc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: XMKDGSRADZHPTC-MVERNJQCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 510.68, ALogP 5.59, HBA 4, HBD 3, PSA 104.73, QED 0.31
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2cc3ccccc3[nH]2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: DTHLOBYXEMQYBV-CERRFVOPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 533.71, ALogP 5.94, HBA 3, HBD 4, PSA 111.29, QED 0.22
Compound (SMILES): O=C(C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO
InChIKey: WHHWDHNQTWOJFL-PFATUAPWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity for human gelatinase A (MMP-2)
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 430.5, ALogP 3.18, HBA 4, HBD 4, PSA 98.66, QED 0.34
Compound (SMILES): N=C(N)NCCCNCc1ccc2ccccc2c1
InChIKey: LKKYDDAHTSVNFP-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Tested for its binding affinity towards human recombinant Melanocortin 3 receptor by using radioligand binding assay
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 256.35, ALogP 1.8, HBA 2, HBD 4, PSA 73.93, QED 0.36
Compound (SMILES): COc1cccc2c1C(CCCN1CCN(c3ccccn3)CC1)=CCC2
InChIKey: LFPMDBSDZKZDIJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of binding of radioligand [3H]spiroperidol to dopamine D2 receptor in rat striatal membranes
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 363.5, ALogP 4.02, HBA 4, HBD 0, PSA 28.6, QED 0.77
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(/C=C/c2ccccc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: JHLCBEICWMJALX-ULNYTKQRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 520.71, ALogP 5.96, HBA 3, HBD 3, PSA 95.5, QED 0.27
Compound (SMILES): N#CN1CCC(NC(=O)c2ccccc2)C1
InChIKey: TVMSXSKMOZBDQG-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity tested against Human Cathepsin L using Z-Phe-Arg-pNA as substrate
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 215.26, ALogP 0.97, HBA 3, HBD 1, PSA 56.13, QED 0.75
Compound (SMILES): COc1ccc2c(c1)CCC=C2CCCN1CCN(c2ccccc2OC)CC1
InChIKey: QSSXSMKCIZLOKB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of binding of radioligand [3H]spiroperidol to dopamine D2 receptor in rat striatal membranes
Measurement: IC50 = 90.6 nM (pChEMBL 7.039999961853027)
Descriptors: MW 392.54, ALogP 4.64, HBA 4, HBD 0, PSA 24.94, QED 0.69
Compound (SMILES): CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O
InChIKey: PHSRRHGYXQCRPU-AWEZNQCLSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Agonist activity at Pseudomonas aeruginosa LasR cognate receptor expressed in Escherichia coli harboring pKDT17 assessed as activation of lasB expression by LacZ reporter gene assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 297.4, ALogP 2.52, HBA 4, HBD 1, PSA 72.47, QED 0.36
Compound (SMILES): CCCCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O
InChIKey: YQFJJDSGBAAUPW-INIZCTEOSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Agonist activity at Pseudomonas aeruginosa LasR cognate receptor expressed in Escherichia coli harboring pKDT17 assessed as activation of lasB expression by LacZ reporter gene assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 325.45, ALogP 3.3, HBA 4, HBD 1, PSA 72.47, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(CCCC2=CCCc3cccc(OC)c32)CC1
InChIKey: VMCRBYMNSSSNGZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of binding of radioligand [3H]spiroperidol to dopamine D2 receptor in rat striatal membranes
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 392.54, ALogP 4.64, HBA 4, HBD 0, PSA 24.94, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CCCC2=CCCc3ccccc32)CC1
InChIKey: PIZXFQUYIGDMKJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of binding of radioligand [3H]spiroperidol to dopamine D2 receptor in rat striatal membranes
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 362.52, ALogP 4.63, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): Cc1cccc(-c2ccc(C[C@H](CC(=O)NO)C(=O)N[C@H]3c4ccccc4C[C@H]3O)cc2)c1
InChIKey: KFCGJOUPNCPHDL-NOOIUNMQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity for human gelatinase A (MMP-2)
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 444.53, ALogP 3.49, HBA 4, HBD 4, PSA 98.66, QED 0.33
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1cccc(-c2ccsc2)c1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: SIQAXTKFLDLSOX-AOHZBQACSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 500.71, ALogP 5.52, HBA 4, HBD 3, PSA 95.5, QED 0.34
Compound (SMILES): CNC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2CC1C)OCO3
InChIKey: SMGACXZFVXKEAX-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Activity at recombinant GluA2 receptor flip isoform expressed in Xenopus oocytes co-expressing gamma2-TARP assessed as effect on glutamate/trichloromethiazide-induced current
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 352.39, ALogP 2.34, HBA 5, HBD 2, PSA 89.18, QED 0.77
Compound (SMILES): N#CN1CCC(NS(=O)(=O)c2ccccc2)C1
InChIKey: FXILBKWGQQHVJE-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity tested against Human Cathepsin L using Z-Phe-Arg-pNA as substrate
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 251.31, ALogP 0.52, HBA 4, HBD 1, PSA 73.2, QED 0.79
Compound (SMILES): NC(N)=NCCC[C@H](N)C(=O)N(Cc1ccc2ccccc2c1)Cc1cccc2ccccc12
InChIKey: ASPDVTPYWFOWKG-SANMLTNESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Tested for its binding affinity towards human recombinant Melanocortin 3 receptor by using radioligand binding assay
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 453.59, ALogP 3.9, HBA 3, HBD 3, PSA 110.73, QED 0.2
Compound (SMILES): CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1
InChIKey: ZZJYIKPMDIWRSN-HWBMXIPRSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF Cells. (Class of assay: confirmatory) 
Measurement: Potency = 13091.8 nM (pChEMBL 4.880000114440918)
Descriptors: MW 361.53, ALogP 4.84, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): COc1ccc2c(c1)CCC=C2CCCN1CCN(c2cc(OC)ccc2OC)CC1
InChIKey: PEPKMSKYYWMLTI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of binding of radioligand [3H]spiroperidol to dopamine D2 receptor in rat striatal membranes
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 422.57, ALogP 4.64, HBA 5, HBD 0, PSA 34.17, QED 0.62
Compound (SMILES): COc1ccc2c(c1)CCC=C2CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: RTTLUSMWCVHYGQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of binding of radioligand [3H]spiroperidol to dopamine D2 receptor in rat striatal membranes
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 430.51, ALogP 5.65, HBA 3, HBD 0, PSA 15.71, QED 0.59
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(C=O)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: ZVCHAVSCMLWXRD-KWXIBIRDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 522.69, ALogP 5.27, HBA 4, HBD 3, PSA 112.57, QED 0.29
Compound (SMILES): O=C(C[C@@H](Cc1ccc(-c2ccccc2Cl)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO
InChIKey: TZHSKYKMJBHKLJ-NIDLKEISSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity for human gelatinase A (MMP-2)
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 464.95, ALogP 3.84, HBA 4, HBD 4, PSA 98.66, QED 0.32
Compound (SMILES): N#CN1CCC(NC(=O)c2ccc(-c3ccccc3)cc2)C1
InChIKey: CCMLFCPHJPWXFB-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity tested against Human Cathepsin L using Z-Phe-Arg-pNA as substrate
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 291.35, ALogP 2.64, HBA 3, HBD 1, PSA 56.13, QED 0.88
Compound (SMILES): N#CN1CCC(CNS(=O)(=O)c2ccccc2)C1
InChIKey: RUHJZXDUKDCUQP-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity tested against Human Cathepsin L using Z-Phe-Arg-pNA as substrate
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 265.34, ALogP 0.77, HBA 4, HBD 1, PSA 73.2, QED 0.82
Compound (SMILES): N#CN1Cc2cc3ccccc3nc2C1
InChIKey: KLQYVOXLSMHROZ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity tested against Human Cathepsin L using Z-Phe-Arg-pNA as substrate
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 195.22, ALogP 2.03, HBA 3, HBD 0, PSA 39.92, QED 0.6
Compound (SMILES): CCCc1ccc(CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1
InChIKey: DFHTYEKEXQDADI-YNJKOYDBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human collagenase (MMP-1)
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 481.64, ALogP 4.17, HBA 4, HBD 4, PSA 107.53, QED 0.32
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1cccc(-c2ccccc2)c1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: VYRNNIARONKBRB-UODIDJSMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 494.68, ALogP 5.46, HBA 3, HBD 3, PSA 95.5, QED 0.34
Compound (SMILES): N#CN1CCC(COCc2ccccc2)C1
InChIKey: JOXOPPDPWDHDAQ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity tested against Human Cathepsin L using Z-Phe-Arg-pNA as substrate
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 216.28, ALogP 2.01, HBA 3, HBD 0, PSA 36.26, QED 0.72
Compound (SMILES): N#CN1CCC(NC(=O)OCc2ccccc2)C1
InChIKey: YRVGOKKZUPVDNC-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity tested against Human Cathepsin L using Z-Phe-Arg-pNA as substrate
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 245.28, ALogP 1.47, HBA 4, HBD 1, PSA 65.36, QED 0.82
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(-c3nn[nH]n3)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: UZLLJEIQEDPUMV-UODIDJSMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 562.72, ALogP 4.64, HBA 6, HBD 4, PSA 149.96, QED 0.22
Compound (SMILES): CCc1c(C)nn(-c2ccccc2)c1-c1ccccc1
InChIKey: DUMYSQKMPCEFCT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro ability to inhibit mutant P236L reverse transcriptase
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 262.36, ALogP 4.41, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: RZFXBBCSOPZCEJ-RMTZWNOUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 529.12, ALogP 6.11, HBA 3, HBD 3, PSA 95.5, QED 0.29
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(C(=O)O)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: RQBUQSJYJPOWOP-UODIDJSMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 538.69, ALogP 5.16, HBA 4, HBD 4, PSA 132.8, QED 0.26
Compound (SMILES): CCCc1ccc(CC[C@H](C[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1
InChIKey: UXFNMUGVMKCZTP-NZJKTDFXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 480.65, ALogP 5.47, HBA 3, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: RAQIIXZOPAVKFU-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Inhibition of [3H]NMS dissociation from porcine heart muscarinic receptor M2
Measurement: EC50 = 0.5129 nM (pChEMBL 9.289999961853027)
Descriptors: MW 626.84, ALogP 5.86, HBA 4, HBD 0, PSA 74.76, QED 0.12
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(OCc2ccccc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O
InChIKey: JJIIYULDEGYNEW-CMTIAEDTSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 524.7, ALogP 5.37, HBA 4, HBD 3, PSA 104.73, QED 0.29
Compound (SMILES): O=C(C[C@@H](Cc1ccc(-c2cccc([N+](=O)[O-])c2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO
InChIKey: DLHFXODLXJAOSF-XRODADMRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity for human gelatinase A (MMP-2)
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 475.5, ALogP 3.09, HBA 6, HBD 4, PSA 141.8, QED 0.22
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(F)cc2)cc1)C(=O)N[C@H](C(=O)Nc1ccncc1)C(C)(C)C)C(=O)O
InChIKey: ZDFWMZOVILGQKY-HRHHFINDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 575.72, ALogP 6.89, HBA 4, HBD 3, PSA 108.39, QED 0.19
Compound (SMILES): CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(F)cc2)cc1)C(=O)N[C@H](C(=O)Nc1ccccc1)C(C)(C)C)C(=O)O
InChIKey: WWRZCSYJKWXOGQ-CKIYMEHHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of gelatinase A (Matrix metalloprotease-2)
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 574.74, ALogP 7.49, HBA 3, HBD 3, PSA 95.5, QED 0.19
Compound (SMILES): CCc1cc(NCc2nc3c(Cl)ccc(Cl)c3o2)c(O)nc1C
InChIKey: WHFRDXVXYMGAJD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant P236L recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 352.22, ALogP 4.72, HBA 5, HBD 2, PSA 71.18, QED 0.71
Compound (SMILES): Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1
InChIKey: NQDJXKOVJZTUJA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 266.3, ALogP 2.65, HBA 4, HBD 1, PSA 58.12, QED 0.86
Compound (SMILES): CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H](O)C1
InChIKey: BIIVYFLTOXDAOV-PXAZEXFGSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of GST-tagged human CDK2 expressed in baculovirus expression system using GST-RB fusion protein as substrate incubated for 45 mins in presence of [gamma-33P]ATP by liquid scintillation counter method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): N[C@@]1(C(=O)O)CO[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: YASVRZWVUGJELU-MDASVERJSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Agonist activity at rat mGlu2 transfected in HEK293 cells co-transfected with chimeric Gqi9 incubated for 30 mins by IP-one HTRF assay
Measurement: EC50 = 0.955 nM (pChEMBL 9.020000457763672)
Descriptors: MW 187.15, ALogP -1.5, HBA 4, HBD 3, PSA 109.85, QED 0.48
Compound (SMILES): CCCCCCCCCCCC(=O)N[C@H]1CCOC1=O
InChIKey: WILLZMOKUUPJSL-AWEZNQCLSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Inhibition of Pseudomonas aeruginosa LasR
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 283.41, ALogP 3.34, HBA 3, HBD 1, PSA 55.4, QED 0.47
Compound (SMILES): Cc1ccc2c(Cl)c(C(=O)NCCCn3ccnc3)sc2c1
InChIKey: SPPOJDUVCYOHJP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 333.84, ALogP 3.88, HBA 4, HBD 1, PSA 46.92, QED 0.72
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)O
InChIKey: ZQPPMHVWECSIRJ-KTKRTIGZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of PPAR-alpha (unknown origin) by SPA assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 282.47, ALogP 6.11, HBA 1, HBD 1, PSA 37.3, QED 0.29
Compound (SMILES): O=C(C[C@@H](Cc1ccc(-c2cccc(F)c2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO
InChIKey: KLPLOGXKUWGLSE-XRODADMRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity for human gelatinase A (MMP-2)
Measurement: Ki < 2.8 nM (pChEMBL 8.553000450134277)
Descriptors: MW 448.49, ALogP 3.32, HBA 4, HBD 4, PSA 98.66, QED 0.33
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O
InChIKey: DTOSIQBPPRVQHS-PDBXOOCHSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of bovine COX1-mediated prostaglandin biosynthesis using [1-14C]arachidonic acid
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 278.44, ALogP 5.66, HBA 1, HBD 1, PSA 37.3, QED 0.35
Compound (SMILES): O=C(C[C@@H](Cc1cccc(O)c1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO
InChIKey: VXDKQRWTOJFQKH-BJZITVGISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1
Measurement: Ki = 30953 nM (pChEMBL 4.510000228881836)
Descriptors: MW 370.4, ALogP 1.22, HBA 5, HBD 5, PSA 118.89, QED 0.39
Compound (SMILES): C#CCN(C)CCCOc1ccc(Cl)cc1Cl
InChIKey: BTFHLQRNAMSNLC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 272.18, ALogP 3.33, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)O
InChIKey: OYHQOLUKZRVURQ-HZJYTTRNSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOK1 cells by fluorescence assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 280.45, ALogP 5.88, HBA 1, HBD 1, PSA 37.3, QED 0.32
Compound (SMILES): CCCc1c(OCC(O)COc2ccc3c(=O)cc(C(=O)O)oc3c2CCC)ccc(C(C)=O)c1O
InChIKey: LMQBMWHHGVZWMR-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Compound was tested for binding affinity against Cysteinyl leukotriene D4 receptor
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 498.53, ALogP 4.12, HBA 8, HBD 3, PSA 143.5, QED 0.31
Compound (SMILES): O=C(c1ccccc1)C(Cc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1)c1ccccc1
InChIKey: WDTMVBQZDFMOIK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against CD45 protein-tyrosine phosphatase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.26, ALogP 5.89, HBA 2, HBD 2, PSA 74.6, QED 0.32
Compound (SMILES): CCCCCCCCCC(=O)N[C@H]1CCOC1=O
InChIKey: TZWZKDULKILUPV-LBPRGKRZSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri luxR receptor in presence of 5 uM 3-oxo-C6-HSL
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 255.36, ALogP 2.56, HBA 3, HBD 1, PSA 55.4, QED 0.51