lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCOc1cc2c3c(c1)-c1c(ccc(O)c1O)C[C@H]3N(C)CC2
InChIKey: BCZNYILKVXTJOI-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Agonist activity at rat dopamine D2(short) receptor expressed in CHOK1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 325.41, ALogP 3.64, HBA 4, HBD 2, PSA 52.93, QED 0.85
Compound (SMILES): CCCCOc1cc2c3c(c1)-c1c(ccc(O)c1O)C[C@H]3N(C)CC2
InChIKey: BYGOBYFAXDOLTN-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2(short) receptor expressed in CHOK1 cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 339.44, ALogP 4.03, HBA 4, HBD 2, PSA 52.93, QED 0.65
Compound (SMILES): CN1CCc2cc(OCCO)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: MLSWBRKIYGJEGT-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2(short) receptor expressed in CHOK1 cells
Measurement: Ki = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 327.38, ALogP 2.22, HBA 5, HBD 3, PSA 73.16, QED 0.75
Compound (SMILES): CN1CCc2cc(OCCOCCO)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: LUIRUBNQVJTQKP-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2(short) receptor expressed in CHOK1 cells
Measurement: Ki = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 371.43, ALogP 2.24, HBA 6, HBD 3, PSA 82.39, QED 0.53
Compound (SMILES): CN1CCc2cc(OCCOc3cc4c5c(c3)-c3c(ccc(O)c3O)C[C@H]5N(C)CC4)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: KWKONXOZQQYOJW-VSGBNLITSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Agonist activity at rat dopamine D2(short) receptor expressed in CHOK1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 592.69, ALogP 5.47, HBA 8, HBD 4, PSA 105.86, QED 0.18
Compound (SMILES): CN1CCc2cc(OCCOCCOc3cc4c5c(c3)-c3c(ccc(O)c3O)C[C@H]5N(C)CC4)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: GJLNFWNMAQBYPC-LOYHVIPDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Agonist activity at rat dopamine D2(short) receptor expressed in CHOK1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 636.75, ALogP 5.49, HBA 9, HBD 4, PSA 115.09, QED 0.15
Compound (SMILES): CCCCCc1cc2c(c(O)c1C(=O)O)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2
InChIKey: UCONUSSAWGCZMV-HZPDHXFCSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at TRPM8 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 358.48, ALogP 5.43, HBA 3, HBD 2, PSA 66.76, QED 0.54
Compound (SMILES): CC1=C2C(=CO[C@H](C)[C@H]2C)C(O)=C(C(=O)O)C1=O
InChIKey: CQIUKKVOEOPUDV-IYSWYEEDSA-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 250.25, ALogP 1.72, HBA 4, HBD 2, PSA 83.83, QED 0.69
Compound (SMILES): CN(CCCN(C)Cc1ccc(C(=O)O)c(Br)c1)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: PMRBAAVZKVIYBR-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by whole blood assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 540.46, ALogP 5.33, HBA 5, HBD 2, PSA 82.11, QED 0.32
Compound (SMILES): CN(CCCN(C)Cc1ccc(C(=O)O)o1)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: AIESKIBQLICDPM-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by whole blood assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 451.52, ALogP 4.16, HBA 6, HBD 2, PSA 95.25, QED 0.43
Compound (SMILES): CN(CCCN(C)CC(=O)Nc1ccc(Oc2ccccc2)cc1)CCc1ccc(C(=O)O)cc1
InChIKey: FJWIPWDDCSSDMJ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by whole blood assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 475.59, ALogP 4.61, HBA 5, HBD 2, PSA 82.11, QED 0.38
Compound (SMILES): CN(CCCN(C)Cc1ccc(S(N)(=O)=O)cc1)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: DIJQFCVOJFHNMA-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by whole blood assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 496.63, ALogP 3.52, HBA 6, HBD 2, PSA 104.97, QED 0.4
Compound (SMILES): O=C(Nc1ncc(F)s1)[C@H](CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIKey: DBMFNEZMJWKKPU-QGZVFWFLSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of GST fused human liver glucokinase assessed as generation of NADPH by G6PDH coupled assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 438.55, ALogP 3.76, HBA 6, HBD 1, PSA 85.36, QED 0.71
Compound (SMILES): OC1(c2ccccc2)CCN(CCOc2ccc(Oc3nc4ccccc4o3)cc2)CC1
InChIKey: DXYLCDRFEVYPSH-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of leukotriene A4 hydrolase activity in CD1 mouse whole blood assessed as A-23187-stimulated LTB4 production after 15 mins by enzyme immunoassay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 430.5, ALogP 4.98, HBA 6, HBD 1, PSA 67.96, QED 0.45
Compound (SMILES): OC1(c2ccccc2)CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: SUNOKJAPKRXALX-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of leukotriene A4 hydrolase activity in CD1 mouse whole blood assessed as A-23187-stimulated LTB4 production after 15 mins by enzyme immunoassay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 446.57, ALogP 5.45, HBA 6, HBD 1, PSA 54.82, QED 0.41
Compound (SMILES): NC(=O)C1CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: CJHALXUVAOMHMH-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of leukotriene A4 hydrolase activity in CD1 mouse whole blood assessed as A-23187-stimulated LTB4 production after 15 mins by enzyme immunoassay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 397.5, ALogP 3.66, HBA 6, HBD 1, PSA 77.68, QED 0.66
Compound (SMILES): NC1CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: RYVZYGCBFLGXIF-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of leukotriene A4 hydrolase activity in CD1 mouse whole blood assessed as A-23187-stimulated LTB4 production after 15 mins by enzyme immunoassay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 369.49, ALogP 3.89, HBA 6, HBD 1, PSA 60.61, QED 0.71
Compound (SMILES): O=C(O)c1ccc(CN2[C@@H]3CC[C@H]2C[C@@H](Nc2ccc(OCc4ccccc4)cc2)C3)cc1
InChIKey: AFPGQKDBKUFDQZ-OOSCYNTBSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 442.56, ALogP 5.57, HBA 4, HBD 2, PSA 61.8, QED 0.48
Compound (SMILES): O=C(O)c1ccc(CN2[C@@H]3CC[C@H]2C[C@@H](Nc2ccc(Cc4ccccc4)cc2)C3)cc1
InChIKey: MTURLSUUGPEZMI-LGKQTMLJSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 426.56, ALogP 5.58, HBA 3, HBD 2, PSA 52.57, QED 0.52
Compound (SMILES): O=C(O)c1ccc(CN2[C@@H]3CC[C@H]2C[C@@H](Nc2ccc(Cc4ccncc4)cc2)C3)cc1
InChIKey: XNUHGONXUBOCBU-OOSCYNTBSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 427.55, ALogP 4.98, HBA 4, HBD 2, PSA 65.46, QED 0.56
Compound (SMILES): CN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)C1CCN(Cc2ccc(C(=O)O)cc2)CC1
InChIKey: AKOMTXXTGOMZDI-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 473.57, ALogP 4.71, HBA 5, HBD 2, PSA 82.11, QED 0.47
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2Nc1ccc(Cl)cc1CO
InChIKey: MWKMYPWGQZYLTG-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in U937 cells assessed as inhibition of C5a-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 451.01, ALogP 6.52, HBA 4, HBD 2, PSA 54.38, QED 0.43
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3nc4ccccc4s3)C[C@@H]21
InChIKey: DMZNDCVSESDXQQ-BNIMDDLWSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 385.47, ALogP 1.78, HBA 6, HBD 1, PSA 72.26, QED 0.87
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3nc4ccccc4o3)C[C@@H]21
InChIKey: HUTVRUWGJZIBLI-BNIMDDLWSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 5990 nM (pChEMBL 5.21999979019165)
Descriptors: MW 369.4, ALogP 1.31, HBA 6, HBD 1, PSA 85.4, QED 0.87
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3ccccn3)C[C@@H]21
InChIKey: SGZSKDAIMPUTKY-CKENWRIRSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 329.38, ALogP 0.57, HBA 5, HBD 1, PSA 72.26, QED 0.87
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3ccc(Cl)cn3)C[C@@H]21
InChIKey: UGAJFBJKPIYEMY-CKENWRIRSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 8750 nM (pChEMBL 5.059999942779541)
Descriptors: MW 363.82, ALogP 1.22, HBA 5, HBD 1, PSA 72.26, QED 0.87
Compound (SMILES): CN(CCCN(C)Cc1ccc(-c2nnn[nH]2)cc1)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: HANMVYCPBCNRMX-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by whole blood assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 485.59, ALogP 4.05, HBA 7, HBD 2, PSA 99.27, QED 0.31
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: NZCRJKRKKOLAOJ-XRCRFVBUSA-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 785.89, ALogP 6.16, HBA 13, HBD 5, PSA 198.38, QED 0.11
Compound (SMILES): O=C1CCCN1C1CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: OAUXHFPOFOZZLZ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of leukotriene A4 hydrolase activity in CD1 mouse whole blood assessed as A-23187-stimulated LTB4 production after 15 mins by enzyme immunoassay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 437.57, ALogP 4.55, HBA 6, HBD 0, PSA 54.9, QED 0.54
Compound (SMILES): NS(=O)(=O)Oc1ccc(C(c2ccc(OS(N)(=O)=O)cc2)n2cncn2)cc1
InChIKey: NOCLDVNYMUPLRM-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase activity in human JEG3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.45, ALogP 0.08, HBA 9, HBD 2, PSA 169.49, QED 0.54
Compound (SMILES): O=C(O)c1ccc(CN2CCC(C(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)cc1
InChIKey: WHYVOHRBELCGNG-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 430.5, ALogP 5.03, HBA 4, HBD 2, PSA 78.87, QED 0.55
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2Nc1ccccc1CCO
InChIKey: NUFSJKMTMVJHNU-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]C5a from human recombinant C5a receptor in U937 cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 430.59, ALogP 5.91, HBA 4, HBD 2, PSA 54.38, QED 0.47
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3ccc([N+](=O)[O-])cn3)C[C@@H]21
InChIKey: FKRMMWVMZKHKIJ-MXJLERKLSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PPCE
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 374.38, ALogP 0.48, HBA 7, HBD 1, PSA 115.4, QED 0.59
Compound (SMILES): C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(\O)[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1
InChIKey: PGHMRUGBZOYCAA-ADZNBVRBSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 709.02, ALogP 7.8, HBA 8, HBD 5, PSA 153.75, QED 0.04
Compound (SMILES): CCCc1nc2c(N)nc3ccccc3c2s1
InChIKey: NFYMGJSUKCDVJR-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in human cryopreserved PBMC assessed as inhibition of IL-12p40 production measured after 24 hrs
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 243.33, ALogP 3.38, HBA 4, HBD 1, PSA 51.8, QED 0.75
Compound (SMILES): COc1cc2c3c(c1)-c1ccccc1C[C@H]3N(C)CC2
InChIKey: UVNXQKRQDGRTSE-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]neomonapride from dopamine D2 receptor in rat corpus striatum
Measurement: Ki = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 265.36, ALogP 3.45, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CCCN1CCc2cc(OC)cc3c2[C@H]1Cc1ccccc1-3
InChIKey: MWRWFSJANWAIKQ-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]neomonapride from dopamine D2 receptor in rat corpus striatum
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 293.41, ALogP 4.23, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CCOc1cccc2c1-c1cc(O)cc3c1[C@@H](C2)N(C)CC3
InChIKey: XGQXLURNIMYBEA-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]neomonapride from dopamine D2 receptor in rat corpus striatum
Measurement: Ki = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 295.38, ALogP 3.54, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CCCOc1cccc2c1-c1cc(O)cc3c1[C@@H](C2)N(C)CC3
InChIKey: JQZDCSZYILWJAG-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]neomonapride from dopamine D2 receptor in rat corpus striatum
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 309.41, ALogP 3.93, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CN1CCc2cc(O)cc3c2[C@H]1Cc1cccc(OCCO)c1-3
InChIKey: FMNUYUVZQXAOTK-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]neomonapride from dopamine D2 receptor in rat corpus striatum
Measurement: Ki = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 311.38, ALogP 2.52, HBA 4, HBD 2, PSA 52.93, QED 0.91
Compound (SMILES): CN(CCCN(C)Cc1ccc(C(=O)O)cc1)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: GBAHLBKZCVVWKG-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by whole blood assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 461.56, ALogP 4.57, HBA 5, HBD 2, PSA 82.11, QED 0.41
Compound (SMILES): CN(CCCN(C)Cc1ccc(C(=O)O)cc1)CC(=O)Nc1ccc(Oc2ccccc2F)cc1
InChIKey: BEGLRRWWMXMJFJ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by whole blood assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 479.55, ALogP 4.71, HBA 5, HBD 2, PSA 82.11, QED 0.39
Compound (SMILES): CN(CCCN(C)Cc1ccc(C(=O)O)cc1)CC(=O)Nc1ccc(Cc2ccccc2)cc1
InChIKey: PLNQSHWKKCYNGP-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by whole blood assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 459.59, ALogP 4.37, HBA 4, HBD 2, PSA 72.88, QED 0.42
Compound (SMILES): CN(CCCN(C)Cc1ccc(C(=O)O)cc1)CC(=O)Nc1ccc(Oc2ccc(F)cc2)cc1
InChIKey: AGZATRQKWBZWEJ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by whole blood assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 479.55, ALogP 4.71, HBA 5, HBD 2, PSA 82.11, QED 0.39
Compound (SMILES): O=C1CCCCN1C1CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: PCDBONUTTZAAAS-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant leukotriene A4 hydrolase by enzyme immunoassay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 451.59, ALogP 4.94, HBA 6, HBD 0, PSA 54.9, QED 0.51
Compound (SMILES): O=C1OCCN1C1CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: WJHNHOUMKXMLGR-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant leukotriene A4 hydrolase by enzyme immunoassay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 439.54, ALogP 4.38, HBA 7, HBD 0, PSA 64.13, QED 0.54
Compound (SMILES): c1ccc2sc(Oc3ccc(CCN4CCCCC4)cc3)nc2c1
InChIKey: DHHMVJVCMLXZBO-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of leukotriene A4 hydrolase activity in CD1 mouse whole blood assessed as A-23187-stimulated LTB4 production after 15 mins by enzyme immunoassay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 338.48, ALogP 5.12, HBA 4, HBD 0, PSA 25.36, QED 0.65
Compound (SMILES): OC1CCN(CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: HHJAPVOVRQGCFN-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of leukotriene A4 hydrolase activity in CD1 mouse whole blood assessed as A-23187-stimulated LTB4 production after 15 mins by enzyme immunoassay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 354.48, ALogP 4.09, HBA 5, HBD 1, PSA 45.59, QED 0.75
Compound (SMILES): NC(=O)C1CCN(CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: GASFBYAFWRDSPG-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of leukotriene A4 hydrolase activity in CD1 mouse whole blood assessed as A-23187-stimulated LTB4 production after 15 mins by enzyme immunoassay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 381.5, ALogP 3.83, HBA 5, HBD 1, PSA 68.45, QED 0.7
Compound (SMILES): NS(=O)(=O)Oc1ccc(C(c2ccc(OS(N)(=O)=O)c(Br)c2)n2cncn2)cc1Br
InChIKey: OHQJNLNJNBFQEQ-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase activity in human JEG3 cells
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 583.24, ALogP 1.61, HBA 9, HBD 2, PSA 169.49, QED 0.42
Compound (SMILES): O=C(O)c1ccc(CN2CCC(Nc3ccc(Oc4ccccc4)cc3)CC2)cc1
InChIKey: ICSHSIDUJOXXOT-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 402.49, ALogP 5.25, HBA 4, HBD 2, PSA 61.8, QED 0.56
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(N)=O)cc1
InChIKey: OYEOYUQRRQBSEJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P30555
Assay: Displacement of [125]Ang2 from AT2 receptor in pig uterus membrane
Measurement: Ki = 105.6 nM (pChEMBL 6.980000019073486)
Descriptors: MW 438.57, ALogP 3.93, HBA 6, HBD 2, PSA 115.56, QED 0.58
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3ccc(C(F)(F)F)cn3)C[C@@H]21
InChIKey: NWOVIJPASPWBSP-CKENWRIRSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 63200 nM (pChEMBL 4.199999809265137)
Descriptors: MW 397.38, ALogP 1.59, HBA 5, HBD 1, PSA 72.26, QED 0.78
Compound (SMILES): N#Cc1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)nc1
InChIKey: CHHIZIRVLVBGFB-YUYGLALOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 354.39, ALogP 0.44, HBA 6, HBD 1, PSA 96.05, QED 0.84
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3ncccc3[N+](=O)[O-])C[C@@H]21
InChIKey: MOTWXMLKPRYXNR-VGBQHSPPSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 374.38, ALogP 0.48, HBA 7, HBD 1, PSA 115.4, QED 0.59
Compound (SMILES): N#Cc1cccnc1N1C[C@@H]2[C@H](C1)[C@H]2NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: AEXGTOIVMLLERR-NBFUAULTSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 354.39, ALogP 0.44, HBA 6, HBD 1, PSA 96.05, QED 0.84
Compound (SMILES): CCCN1CCc2cc(OCCO)cc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: UAIMCCJYZHBQNQ-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]neomonapride from dopamine D2 receptor in rat corpus striatum
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 339.44, ALogP 3.3, HBA 4, HBD 2, PSA 52.93, QED 0.88
Compound (SMILES): CN(CCCN(C)Cc1ccc(C(=O)O)cc1)CC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: XNEMEIYCTAUEDD-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by whole blood assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 496.01, ALogP 5.22, HBA 5, HBD 2, PSA 82.11, QED 0.36
Compound (SMILES): CN(CCCN(C)Cc1ccc(C(=O)O)cc1)CC(=O)Nc1ccc(OCC(O)c2ccccc2)cc1
InChIKey: COBRSPYMXUAXIN-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by whole blood assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 505.62, ALogP 3.89, HBA 6, HBD 3, PSA 102.34, QED 0.31
Compound (SMILES): CN(CCCN(C)Cc1ccc(C(=O)O)cc1)CC(=O)Nc1ccc(Oc2ccc(-c3ncco3)cc2)cc1
InChIKey: DIXRUXHIUXOUQG-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by whole blood assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 528.61, ALogP 5.22, HBA 7, HBD 2, PSA 108.14, QED 0.24
Compound (SMILES): O=C(CNCCCNCc1ccc(C(=O)O)cc1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: AOXQOEMASXXIAZ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by whole blood assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 433.51, ALogP 3.89, HBA 5, HBD 4, PSA 99.69, QED 0.32
Compound (SMILES): O=C1CCCN1C1CCN(CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: GIYCUMSDCASBAI-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of leukotriene A4 hydrolase activity in CD1 mouse whole blood assessed as A-23187-stimulated LTB4 production after 15 mins by enzyme immunoassay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 421.57, ALogP 4.72, HBA 5, HBD 0, PSA 45.67, QED 0.58
Compound (SMILES): O=C1OCCN1C1CCN(CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: RUPCCWFCAYKMFK-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of leukotriene A4 hydrolase activity in CD1 mouse whole blood assessed as A-23187-stimulated LTB4 production after 15 mins by enzyme immunoassay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 423.54, ALogP 4.55, HBA 6, HBD 0, PSA 54.9, QED 0.58
Compound (SMILES): CC(=O)NC1CCN(CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: PSVCSILLBNBXNX-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of leukotriene A4 hydrolase activity in CD1 mouse whole blood assessed as A-23187-stimulated LTB4 production after 15 mins by enzyme immunoassay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 395.53, ALogP 4.23, HBA 5, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): CC(=O)OCC(=O)NC1CCN(CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: UNNDDWDUVLBXRL-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of leukotriene A4 hydrolase activity in CD1 mouse whole blood assessed as A-23187-stimulated LTB4 production after 15 mins by enzyme immunoassay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 453.56, ALogP 3.77, HBA 7, HBD 1, PSA 80.76, QED 0.52
Compound (SMILES): c1ccc2sc(Oc3ccc(CN4CCCCC4)cc3)nc2c1
InChIKey: JNKRNJIZLGLIJG-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of leukotriene A4 hydrolase activity in CD1 mouse whole blood assessed as A-23187-stimulated LTB4 production after 15 mins by enzyme immunoassay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 324.45, ALogP 5.07, HBA 4, HBD 0, PSA 25.36, QED 0.67
Compound (SMILES): N#Cc1ccc(C(c2ccc(OS(N)(=O)=O)c(Cl)c2)n2cncn2)cc1
InChIKey: KFYVHFCQRAUDFM-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase activity in human JEG3 cells
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 389.82, ALogP 2.02, HBA 7, HBD 1, PSA 123.89, QED 0.71
Compound (SMILES): N#Cc1ccc(C(c2ccc(OS(N)(=O)=O)c(Br)c2)n2cncn2)cc1
InChIKey: SGRBZPZPWNVVPZ-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase activity in human JEG3 cells
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 434.28, ALogP 2.13, HBA 7, HBD 1, PSA 123.89, QED 0.66
Compound (SMILES): N#Cc1ccc([C@H](c2ccc(OS(N)(=O)=O)c(Br)c2)n2cncn2)cc1
InChIKey: SGRBZPZPWNVVPZ-MRXNPFEDSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase activity in human JEG3 cells
Measurement: IC50 = 4633 nM (pChEMBL 5.329999923706055)
Descriptors: MW 434.28, ALogP 2.13, HBA 7, HBD 1, PSA 123.89, QED 0.66
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)N(C)C)cc1
InChIKey: RRXKWVYSGQFGND-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P30555
Assay: Displacement of [125]Ang2 from AT2 receptor in pig uterus membrane
Measurement: Ki = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 466.63, ALogP 4.53, HBA 6, HBD 1, PSA 92.78, QED 0.55
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)N(CC)CC)cc1
InChIKey: JJQRMSDHRZJVFV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P30555
Assay: Displacement of [125]Ang2 from AT2 receptor in pig uterus membrane
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 494.68, ALogP 5.31, HBA 6, HBD 1, PSA 92.78, QED 0.43
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)NC(C)C)cc1
InChIKey: BBBLYZCYWLNHFC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P30555
Assay: Displacement of [125]Ang2 from AT2 receptor in pig uterus membrane
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 480.65, ALogP 4.97, HBA 6, HBD 2, PSA 101.57, QED 0.47
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)NC2CC2)cc1
InChIKey: JIXDDBXAUJUWQY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P30555
Assay: Displacement of [125]Ang2 from AT2 receptor in pig uterus membrane
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 478.64, ALogP 4.72, HBA 6, HBD 2, PSA 101.57, QED 0.48
Compound (SMILES): N#Cc1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2CC(F)(F)C[C@H]2C#N)nc1
InChIKey: UVFFUNUQBNLABG-SZOQZIPDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 372.38, ALogP 0.74, HBA 6, HBD 1, PSA 96.05, QED 0.84
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(Nc3c(O)c(=O)c3=O)cc2Cl)ccc1O
InChIKey: IBUYZQRVGDCNMM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human thyroid hormone receptor beta expressed in CV1 cells by TRE-luciferase assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 408.24, ALogP 4.66, HBA 6, HBD 3, PSA 95.86, QED 0.53
Compound (SMILES): CC(C)(C)c1cc(Oc2c(Cl)cc(Nc3c(O)c(=O)c3=O)cc2Cl)ccc1O
InChIKey: KNUFSZUGHNUFJW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human thyroid hormone receptor beta expressed in CV1 cells by TRE-luciferase assay
Measurement: EC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 422.26, ALogP 4.83, HBA 6, HBD 3, PSA 95.86, QED 0.52
Compound (SMILES): CN(CCCNCC(=O)Nc1ccc(Oc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1
InChIKey: JMMPDBXAOJMRDS-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by whole blood assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.54, ALogP 4.23, HBA 5, HBD 3, PSA 90.9, QED 0.36
Compound (SMILES): CN(CCCNCc1ccc(C(=O)O)cc1)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: SZVNDYPCCOKKBU-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by whole blood assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 447.54, ALogP 4.23, HBA 5, HBD 3, PSA 90.9, QED 0.36
Compound (SMILES): CN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)CC(C)(C)CN(C)Cc1ccc(C(=O)O)cc1
InChIKey: ANNSLYMBOUJPAG-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by whole blood assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 489.62, ALogP 5.21, HBA 5, HBD 2, PSA 82.11, QED 0.36
Compound (SMILES): CN(CCN(C)Cc1ccc(C(=O)O)cc1)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: KLXRJMPRHQNWMF-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by whole blood assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 447.54, ALogP 4.18, HBA 5, HBD 2, PSA 82.11, QED 0.46
Compound (SMILES): OC1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: CFTXJKKITUELKJ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of leukotriene A4 hydrolase activity in CD1 mouse whole blood assessed as A-23187-stimulated LTB4 production after 15 mins by enzyme immunoassay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 340.45, ALogP 4.05, HBA 5, HBD 1, PSA 45.59, QED 0.78
Compound (SMILES): NC(=O)C1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: MPIXODNJTUZDGF-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of leukotriene A4 hydrolase activity in CD1 mouse whole blood assessed as A-23187-stimulated LTB4 production after 15 mins by enzyme immunoassay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 367.47, ALogP 3.79, HBA 5, HBD 1, PSA 68.45, QED 0.74
Compound (SMILES): O=C1CCCN1C1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: UBVVZACYWWPTID-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of leukotriene A4 hydrolase activity in CD1 mouse whole blood assessed as A-23187-stimulated LTB4 production after 15 mins by enzyme immunoassay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 407.54, ALogP 4.68, HBA 5, HBD 0, PSA 45.67, QED 0.62
Compound (SMILES): O=C1OCCN1C1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: MOWJCGXXGLULBX-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of leukotriene A4 hydrolase activity in CD1 mouse whole blood assessed as A-23187-stimulated LTB4 production after 15 mins by enzyme immunoassay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 409.51, ALogP 4.51, HBA 6, HBD 0, PSA 54.9, QED 0.62
Compound (SMILES): CC(=O)NC1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: UVZMEOGKJYOCNE-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of leukotriene A4 hydrolase activity in CD1 mouse whole blood assessed as A-23187-stimulated LTB4 production after 15 mins by enzyme immunoassay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 381.5, ALogP 4.19, HBA 5, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): N#Cc1ccc([C@@H](c2ccc(OS(N)(=O)=O)c(Br)c2)n2cncn2)cc1
InChIKey: SGRBZPZPWNVVPZ-INIZCTEOSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase activity in human JEG3 cells
Measurement: IC50 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 434.28, ALogP 2.13, HBA 7, HBD 1, PSA 123.89, QED 0.66
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)NC2CCCCC2)cc1
InChIKey: MJWCTZOPPOKAEA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P30555
Assay: Displacement of [125]Ang2 from AT2 receptor in pig uterus membrane
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 520.72, ALogP 5.89, HBA 6, HBD 2, PSA 101.57, QED 0.38
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)NCc2ccccc2)cc1
InChIKey: PJXICYNYHPSYNS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P30555
Assay: Displacement of [125]Ang2 from AT2 receptor in pig uterus membrane
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 528.7, ALogP 5.76, HBA 6, HBD 2, PSA 101.57, QED 0.31
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)N(C)Cc2ccccc2)cc1
InChIKey: JDGFJUYAUVWFQX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P30555
Assay: Displacement of [125]Ang2 from AT2 receptor in pig uterus membrane
Measurement: Ki = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 542.72, ALogP 6.1, HBA 6, HBD 1, PSA 92.78, QED 0.3
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)Nc2nccs2)cc1
InChIKey: FZUTXAXDNREPQS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P30555
Assay: Displacement of [125]Ang2 from AT2 receptor in pig uterus membrane
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 521.69, ALogP 5.54, HBA 8, HBD 2, PSA 114.46, QED 0.34
Compound (SMILES): O=C(CN1CCN(Cc2ccc(C(=O)O)cc2)CC1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: YAGWGHUBZRLUNH-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by whole blood assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 445.52, ALogP 3.93, HBA 5, HBD 2, PSA 82.11, QED 0.55
Compound (SMILES): O=C(CN1CCCN(Cc2ccc(C(=O)O)cc2)CC1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: AVYZKZHEJDTTDY-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by whole blood assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 459.55, ALogP 4.32, HBA 5, HBD 2, PSA 82.11, QED 0.52
Compound (SMILES): O=C(CN1CC2CC1CN2Cc1ccc(C(=O)O)cc1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: VIYGBZAOAVYCRL-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by whole blood assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 457.53, ALogP 4.07, HBA 5, HBD 2, PSA 82.11, QED 0.53
Compound (SMILES): CC(=O)OCC(=O)NC1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: GACNDIIZOZQWCU-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of leukotriene A4 hydrolase activity in CD1 mouse whole blood assessed as A-23187-stimulated LTB4 production after 15 mins by enzyme immunoassay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 439.54, ALogP 3.73, HBA 7, HBD 1, PSA 80.76, QED 0.57
Compound (SMILES): O=C(CO)NC1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: IJHSPFFWIXGDBB-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of leukotriene A4 hydrolase activity in CD1 mouse whole blood assessed as A-23187-stimulated LTB4 production after 15 mins by enzyme immunoassay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 397.5, ALogP 3.16, HBA 6, HBD 2, PSA 74.69, QED 0.67
Compound (SMILES): O=C(O)C1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: BUZBVOKDNAZIIM-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of leukotriene A4 hydrolase activity in CD1 mouse whole blood assessed as A-23187-stimulated LTB4 production after 15 mins by enzyme immunoassay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 368.46, ALogP 4.39, HBA 5, HBD 1, PSA 62.66, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)N2CCN(/C(=N/C#N)Nc3ccccc3C)CC2c2ccccc2)cc1OC
InChIKey: GOISQWDXGVUEHP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of BzATP induced calcium flux by FLIPR assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 498.59, ALogP 4.85, HBA 5, HBD 2, PSA 102.22, QED 0.3
Compound (SMILES): Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)C1
InChIKey: SCWHRLVRDTZVDK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of BzATP induced calcium flux by FLIPR assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 472.98, ALogP 5.49, HBA 3, HBD 2, PSA 83.76, QED 0.3
Compound (SMILES): Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)N(C)c2ccc(Cl)cc2)C(c2ccccc2)C1
InChIKey: ZANVIIPRISIRTL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of BzATP induced calcium flux by FLIPR assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 487.01, ALogP 5.51, HBA 3, HBD 1, PSA 74.97, QED 0.3
Compound (SMILES): Cc1ccccc1N/C(=N\C#N)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)C(c2ccccc2)C1
InChIKey: PYCOWBKIEGQYCZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of BzATP induced calcium flux by FLIPR assay
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 494.02, ALogP 4.65, HBA 4, HBD 1, PSA 88.8, QED 0.32
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)N2CCCC2)cc1
InChIKey: JAVKHUMSFXERNK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P30555
Assay: Displacement of [125]Ang2 from AT2 receptor in pig uterus membrane
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 492.66, ALogP 5.06, HBA 6, HBD 1, PSA 92.78, QED 0.49
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)N2CCCCC2)cc1
InChIKey: PQLJODPWSGTUJB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P30555
Assay: Displacement of [125]Ang2 from AT2 receptor in pig uterus membrane
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 506.69, ALogP 5.45, HBA 6, HBD 1, PSA 92.78, QED 0.46
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)N2CCOCC2)cc1
InChIKey: CJPBBWUYRIIFRL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P30555
Assay: Displacement of [125]Ang2 from AT2 receptor in pig uterus membrane
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 508.66, ALogP 4.3, HBA 7, HBD 1, PSA 102.01, QED 0.51
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CC(C)C)cc1-c1ccc(C(=O)N(CC)CC)cc1
InChIKey: MYHRFHSHVSCQGV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P30555
Assay: Displacement of [125]Ang2 from AT2 receptor in pig uterus membrane
Measurement: Ki = 144.5 nM (pChEMBL 6.840000152587891)
Descriptors: MW 488.65, ALogP 5.25, HBA 5, HBD 1, PSA 92.78, QED 0.44
Compound (SMILES): CN(Cc1ccc(C(=O)O)cc1)C1CCN(CC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1
InChIKey: QXYCGXSMYIGPMK-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by whole blood assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 473.57, ALogP 4.71, HBA 5, HBD 2, PSA 82.11, QED 0.47
Compound (SMILES): CN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)C1CCCN(Cc2ccc(C(=O)O)cc2)CC1
InChIKey: SCUPHOKPNXPNLB-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by whole blood assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 487.6, ALogP 5.1, HBA 5, HBD 2, PSA 82.11, QED 0.44
Compound (SMILES): CN(Cc1ccc(C(=O)O)cc1)C1CCCN(CC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1
InChIKey: SZLOJPBRQXHOLB-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by whole blood assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 487.6, ALogP 5.1, HBA 5, HBD 2, PSA 82.11, QED 0.44
Compound (SMILES): CN(Cc1ccc(C(=O)O)cc1)CC1CCCCN1CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: JIPOFIWAMSCXGA-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by hydrolase assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 487.6, ALogP 5.1, HBA 5, HBD 2, PSA 82.11, QED 0.41
Compound (SMILES): Cn1nnc2ccc([C@@H](c3ccc(Cl)cc3)n3cncn3)cc21
InChIKey: XLMPPFTZALNBFS-MRXNPFEDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 324.78, ALogP 2.85, HBA 6, HBD 0, PSA 61.42, QED 0.58
Compound (SMILES): Cc1ccccc1N/C(=N\C#N)N1CCN(Cc2ccc(Cl)cc2)C(c2ccccc2)C1
InChIKey: UOCNLBMTDJNNOQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of BzATP induced calcium flux by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.98, ALogP 5.46, HBA 3, HBD 1, PSA 54.66, QED 0.33
Compound (SMILES): Cc1ccccc1N/C(=C/[N+](=O)[O-])N1CCN(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)C1
InChIKey: MQRFQLUMZYQACM-BWAHOGKJSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of BzATP induced calcium flux by FLIPR assay
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 491.98, ALogP 5.73, HBA 5, HBD 2, PSA 90.75, QED 0.34
Compound (SMILES): Cc1ccccc1N/C(=N/C(N)=O)N1CCN(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)C1
InChIKey: RZWJRHSLQGOBCM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of BzATP induced calcium flux by FLIPR assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 491, ALogP 5.09, HBA 2, HBD 3, PSA 103.06, QED 0.35
Compound (SMILES): Cc1ccccc1NC(=O)N1CCN(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)C1
InChIKey: ODLNQTRNCUEWGN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of BzATP induced calcium flux by FLIPR assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 448.95, ALogP 5.77, HBA 2, HBD 2, PSA 64.68, QED 0.53
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1cc(CC(C)C)ccc1-c1ccc(C(=O)N(CC)CC)cc1
InChIKey: ZTTAJAGIRDBSCK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P30555
Assay: Displacement of [125]Ang2 from AT2 receptor in pig uterus membrane
Measurement: Ki = 121.8 nM (pChEMBL 6.909999847412109)
Descriptors: MW 488.65, ALogP 5.25, HBA 5, HBD 1, PSA 92.78, QED 0.44
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(Cc2ccccc2)cc1-c1ccc(C(=O)N(CC)CC)cc1
InChIKey: MGJMQSQHIIDSGP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P30555
Assay: Displacement of [125]Ang2 from AT2 receptor in pig uterus membrane
Measurement: Ki = 162.5 nM (pChEMBL 6.789999961853027)
Descriptors: MW 522.67, ALogP 5.64, HBA 5, HBD 1, PSA 92.78, QED 0.33
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1cc(Cc2ccccc2)ccc1-c1ccc(C(=O)N(CC)CC)cc1
InChIKey: LFUYQWOQSKHFHV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P30555
Assay: Displacement of [125]Ang2 from AT2 receptor in pig uterus membrane
Measurement: Ki = 299.8 nM (pChEMBL 6.519999980926514)
Descriptors: MW 522.67, ALogP 5.64, HBA 5, HBD 1, PSA 92.78, QED 0.33
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(C(=O)N(CC)CC)cc1
InChIKey: GGNLYTMMLGWDCJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P30555
Assay: Displacement of [125]Ang2 from AT2 receptor in pig uterus membrane
Measurement: Ki = 402.2 nM (pChEMBL 6.400000095367432)
Descriptors: MW 432.54, ALogP 4.05, HBA 5, HBD 1, PSA 92.78, QED 0.6
Compound (SMILES): CN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)C[C@@H]1CCCN1Cc1ccc(C(=O)O)cc1
InChIKey: QVRUIJIYOGIFFN-DEOSSOPVSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by whole blood assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 473.57, ALogP 4.71, HBA 5, HBD 2, PSA 82.11, QED 0.44
Compound (SMILES): CN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)C[C@H]1CCCN1Cc1ccc(C(=O)O)cc1
InChIKey: QVRUIJIYOGIFFN-XMMPIXPASA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by whole blood assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 473.57, ALogP 4.71, HBA 5, HBD 2, PSA 82.11, QED 0.44