lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(C(=O)N(C)C)ccc32)cc1
InChIKey: VSHHPJNIKLWJMV-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human platelet cPLA2-alpha assessed as arachidonic acid release by vesicle assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 448.61, ALogP 5.89, HBA 4, HBD 0, PSA 51.54, QED 0.31
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(C(=O)N4CCOCC4)ccc32)cc1
InChIKey: RGPUYHIMXKSVJF-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human platelet cPLA2-alpha assessed as arachidonic acid release by vesicle assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 490.64, ALogP 5.66, HBA 5, HBD 0, PSA 60.77, QED 0.29
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(S(N)(=O)=O)ccc32)cc1
InChIKey: JXTOSPXBUKEBAM-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human platelet cPLA2-alpha assessed as arachidonic acid release by vesicle assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 456.61, ALogP 4.84, HBA 5, HBD 1, PSA 91.39, QED 0.37
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(S(=O)(=O)NC)ccc32)cc1
InChIKey: JGYGRQZKMVAFAY-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human platelet cPLA2-alpha assessed as arachidonic acid release by vesicle assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 470.64, ALogP 5.1, HBA 5, HBD 1, PSA 77.4, QED 0.33
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(S(=O)(=O)N(C)C)ccc32)cc1
InChIKey: GZJLLHSKWSYCDG-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human platelet cPLA2-alpha assessed as arachidonic acid release by vesicle assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 484.66, ALogP 5.44, HBA 5, HBD 0, PSA 68.61, QED 0.29
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(-c4noc(=O)[nH]4)ccc32)cc1
InChIKey: JYJSGIGNRCHKNP-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human platelet cPLA2-alpha assessed as arachidonic acid release by vesicle assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 461.56, ALogP 5.54, HBA 6, HBD 1, PSA 90.12, QED 0.26
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(-c4nnn[nH]4)ccc32)cc1
InChIKey: MQXCQRXNCXHPDG-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human platelet cPLA2-alpha assessed as arachidonic acid release by vesicle assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 445.57, ALogP 5.37, HBA 6, HBD 1, PSA 85.69, QED 0.28
Compound (SMILES): CCc1c(C(N)C(=O)O)cnn1O
InChIKey: LIZSERNRAMXZGL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Agonist activity at rat mGluR2 receptor expressed in CHO cells assessed as effect on intracellular cAMP level
Measurement: EC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 185.18, ALogP -0.23, HBA 5, HBD 3, PSA 101.37, QED 0.56
Compound (SMILES): CCCc1c(C(N)C(=O)O)cnn1O
InChIKey: DFMICROCHBNKJA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Agonist activity at rat mGluR2 receptor expressed in CHO cells assessed as effect on intracellular cAMP level
Measurement: EC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 199.21, ALogP 0.16, HBA 5, HBD 3, PSA 101.37, QED 0.6
Compound (SMILES): NC(C(=O)O)c1cnn(O)c1CC1CCCCC1
InChIKey: CARPBCWTCPQWEH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at rat mGluR2 receptor expressed in CHO cells assessed as effect on intracellular cAMP level
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 253.3, ALogP 1.33, HBA 5, HBD 3, PSA 101.37, QED 0.7
Compound (SMILES): NC(C(=O)O)c1cnn(O)c1CCCc1ccccc1
InChIKey: UXQBWENHWBZFCV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at rat mGluR2 receptor expressed in CHO cells assessed as effect on intracellular cAMP level
Measurement: Ki = 67608.3 nM (pChEMBL 4.170000076293945)
Descriptors: MW 275.31, ALogP 1.38, HBA 5, HBD 3, PSA 101.37, QED 0.69
Compound (SMILES): COc1ccccc1CNCCCCCCN1CCC(CCC2CCN(CCCCCCNCc3ccccc3OC)CC2)CC1
InChIKey: JCBGAEQLPPOPDK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H] N-methyl-scopolamine chloride from human muscarinic receptor M1 expressed in CHO cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 634.99, ALogP 7.91, HBA 6, HBD 2, PSA 49, QED 0.12
Compound (SMILES): COc1ccccc1CNCCCCCC(=O)N1CCC(CCC2CCN(C(=O)CCCCCNCc3ccccc3OC)CC2)CC1
InChIKey: YGXZRKFALVLGOZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum recombinant BChE after 20 mins
Measurement: IC50 = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 662.96, ALogP 6.96, HBA 6, HBD 2, PSA 83.14, QED 0.14
Compound (SMILES): C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([N+](C)(C)C)C3[C@H](O)C21.[I-]
InChIKey: PAWMGXIJYPYCIU-WQMPYENHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 459.48, ALogP -0.2, HBA 8, HBD 6, PSA 178.38, QED 0.26
Compound (SMILES): COc1cc(/C=C2\CCC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
InChIKey: OXIWSGTZUCVQPH-XOBNHNQQSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54939
Assay: Inhibition of 17beta-HSD3 in Sprague-Dawley rat laydig cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.52, ALogP 4.96, HBA 7, HBD 0, PSA 72.45, QED 0.52
Compound (SMILES): COc1cc(/C=C2\CC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
InChIKey: JKCXONUCRFROOH-BEQMOXJMSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 440.49, ALogP 4.57, HBA 7, HBD 0, PSA 72.45, QED 0.56
Compound (SMILES): O=C(O)c1cc(O)ccc1O
InChIKey: WXTMDXOMEHJXQO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase after 10 mins by fluorescence assay
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 154.12, ALogP 0.8, HBA 3, HBD 3, PSA 77.76, QED 0.52
Compound (SMILES): NC(=S)N/N=C/c1ccccc1
InChIKey: UYHCMAZIKNVDSX-UXBLZVDNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 179.25, ALogP 0.85, HBA 2, HBD 2, PSA 50.41, QED 0.4
Compound (SMILES): NC(=S)N/N=C/c1cccc(O)c1
InChIKey: OUKYJMFNAHUPKE-BJMVGYQFSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate preincubated for 10 mins followed by substrate addition and measured for 1 min
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 195.25, ALogP 0.56, HBA 3, HBD 3, PSA 70.64, QED 0.37
Compound (SMILES): NC(=S)N/N=C/c1ccc(O)cc1O
InChIKey: DZTQPWJXTVXKJK-ONNFQVAWSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate preincubated for 10 mins followed by substrate addition and measured for 1 min
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 211.25, ALogP 0.26, HBA 4, HBD 4, PSA 90.87, QED 0.32
Compound (SMILES): NC(=S)N/N=C/c1ccc(O)c(O)c1
InChIKey: WJUCYWPKZJPHEF-ONNFQVAWSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate preincubated for 10 mins followed by substrate addition and measured for 1 min
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 211.25, ALogP 0.26, HBA 4, HBD 4, PSA 90.87, QED 0.24
Compound (SMILES): NC(=S)N/N=C/c1cc(O)ccc1O
InChIKey: WWVYILSYNASPNE-ONNFQVAWSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate preincubated for 10 mins followed by substrate addition and measured for 1 min
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 211.25, ALogP 0.26, HBA 4, HBD 4, PSA 90.87, QED 0.24
Compound (SMILES): COc1cccc(/C=N/NC(N)=S)c1
InChIKey: FRKKQKDSWAUADS-IZZDOVSWSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 209.27, ALogP 0.86, HBA 3, HBD 2, PSA 59.64, QED 0.44
Compound (SMILES): COc1ccc(/C=N/NC(N)=S)cc1
InChIKey: TUNWURMRBJWUFJ-IZZDOVSWSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 209.27, ALogP 0.86, HBA 3, HBD 2, PSA 59.64, QED 0.44
Compound (SMILES): COc1ccc(/C=N/NC(N)=S)cc1O
InChIKey: ARINKVDYBABITQ-VZUCSPMQSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain) was determined using purified recombinant protein
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 225.27, ALogP 0.57, HBA 4, HBD 3, PSA 79.87, QED 0.4
Compound (SMILES): COc1cc(/C=N/NC(N)=S)ccc1O
InChIKey: FJQYXPHDGKUTQE-VZUCSPMQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate preincubated for 10 mins followed by substrate addition and measured for 1 min
Measurement: IC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 225.27, ALogP 0.57, HBA 4, HBD 3, PSA 79.87, QED 0.4
Compound (SMILES): CC(C)c1ccc(/C=N/NC(N)=S)cc1
InChIKey: GCIARVDJUYGSFQ-NTUHNPAUSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 221.33, ALogP 1.98, HBA 2, HBD 2, PSA 50.41, QED 0.47
Compound (SMILES): CN(C)c1ccc(/C=N/NC(N)=S)cc1
InChIKey: MUDHKEQEBJQRRG-KPKJPENVSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 222.32, ALogP 0.92, HBA 3, HBD 2, PSA 53.65, QED 0.45
Compound (SMILES): NC(=S)N/N=C\C=C\c1ccccc1
InChIKey: SHUQFXIRXYXNOZ-JHLWKMQHSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 205.29, ALogP 1.52, HBA 2, HBD 2, PSA 50.41, QED 0.45
Compound (SMILES): NC(=S)N/N=C/c1ccccc1O
InChIKey: OHNSRYBTSVDDKA-BJMVGYQFSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 195.25, ALogP 0.56, HBA 3, HBD 3, PSA 70.64, QED 0.37
Compound (SMILES): NC(=S)N/N=C/c1ccc(O)cc1
InChIKey: IKDRFCOUGSBGNI-BJMVGYQFSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: IC50 = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 195.25, ALogP 0.56, HBA 3, HBD 3, PSA 70.64, QED 0.37
Compound (SMILES): CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: FRCBDVBWQMWQOW-MRNVWEPHSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of biotinylated VEGF165 binding to human recombinant VEGFR1 domain 1 to 3 by competitive binding assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 998.01, ALogP -3.08, HBA 14, HBD 14, PSA 428.25, QED 0.08
Compound (SMILES): CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2cc(=O)oc3cc(O)ccc23)NC(=O)[C@H](CCc2ccccc2)NC(=O)CC[C@@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: TZBPOQODYKOULE-HDARCNCQSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Displacement of biotinylated VEGF165 from human recombinant VEGFR1 by chemiluminescent assay
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 963.01, ALogP -0.86, HBA 13, HBD 11, PSA 371.83, QED 0.08
Compound (SMILES): O=C(c1ccccc1F)C(O)c1ccccc1F
InChIKey: XQFHNDNXOUWJPU-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 248.23, ALogP 2.88, HBA 2, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): O=C(c1cccc(F)c1)C(O)c1cccc(F)c1
InChIKey: AELVPDSJUJGTJH-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 248.23, ALogP 2.88, HBA 2, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): O=C(c1ccc(F)cc1)C(O)c1ccc(F)cc1
InChIKey: VGZHWXAFILGMSR-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 248.23, ALogP 2.88, HBA 2, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): O=C(c1ccc(F)cc1F)C(O)c1ccc(F)cc1F
InChIKey: MOZRQJUPHVESBZ-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 284.21, ALogP 3.16, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): O=C(c1c(F)cccc1F)C(O)c1c(F)cccc1F
InChIKey: JVCMBBUYARXRIK-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 284.21, ALogP 3.16, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): O=C(c1ccc(F)c(F)c1)C(O)c1ccc(F)c(F)c1
InChIKey: VPCIITRKAXBIRA-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 284.21, ALogP 3.16, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): O=C(c1cccc(F)c1F)C(O)c1cccc(F)c1F
InChIKey: PYTAIIXDDDIUHU-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 284.21, ALogP 3.16, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): O=C(c1cc(F)ccc1F)C(O)c1cc(F)ccc1F
InChIKey: DMPZBXMNYCXAQZ-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase
Measurement: Ki = 55.2 nM (pChEMBL 7.260000228881836)
Descriptors: MW 284.21, ALogP 3.16, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): O=C(c1cc(F)cc(F)c1)C(O)c1cc(F)cc(F)c1
InChIKey: RDAYGBPKZORYGI-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 284.21, ALogP 3.16, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): O=C(c1cc(F)cc(F)c1F)C(O)c1cc(F)cc(F)c1F
InChIKey: FWTYPBLNNIDCIZ-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase
Measurement: Ki = 99.5 nM (pChEMBL 7)
Descriptors: MW 320.19, ALogP 3.44, HBA 2, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1F)C(O)c1ccc(F)c(F)c1F
InChIKey: ICSVRGYUGLAIDB-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 320.19, ALogP 3.44, HBA 2, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): O=C(c1cc(F)c(F)c(F)c1)C(O)c1cc(F)c(F)c(F)c1
InChIKey: BBOPAMQNZSQMGE-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 320.19, ALogP 3.44, HBA 2, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)C(O)c1ccc(C(F)(F)F)cc1
InChIKey: YXRXAFBHYVJYJW-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 348.24, ALogP 4.64, HBA 2, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1)C(O)c1cccc(C(F)(F)F)c1
InChIKey: MQIGCVRNAYRHGV-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 348.24, ALogP 4.64, HBA 2, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): O=C(C(=O)c1ccccc1F)c1ccccc1F
InChIKey: UWQCHLREAXYCBW-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase
Measurement: Ki = 55.9 nM (pChEMBL 7.25)
Descriptors: MW 246.21, ALogP 3.03, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): O=C(C(=O)c1cccc(F)c1)c1cccc(F)c1
InChIKey: NIOZEPOIIGVTTO-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase
Measurement: Ki = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 246.21, ALogP 3.03, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): O=C(C(=O)c1ccc(F)cc1F)c1ccc(F)cc1F
InChIKey: GMRRDQVLRFWXPQ-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 282.19, ALogP 3.31, HBA 2, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): O=C(C(=O)c1c(F)cccc1F)c1c(F)cccc1F
InChIKey: ZQTHCEAXUHQYSG-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 282.19, ALogP 3.31, HBA 2, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): O=C(C(=O)c1ccc(F)c(F)c1)c1ccc(F)c(F)c1
InChIKey: IBDJXLAQEHPROM-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 282.19, ALogP 3.31, HBA 2, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): O=C(C(=O)c1cccc(F)c1F)c1cccc(F)c1F
InChIKey: LJRGNWLITYAYFC-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase
Measurement: Ki = 4.98 nM (pChEMBL 8.300000190734863)
Descriptors: MW 282.19, ALogP 3.31, HBA 2, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): O=C(C(=O)c1cc(F)ccc1F)c1cc(F)ccc1F
InChIKey: IWSRHXHMXUIXCZ-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase
Measurement: Ki = 61.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 282.19, ALogP 3.31, HBA 2, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): O=C(C(=O)c1c(F)ccc(F)c1F)c1cc(F)cc(F)c1F
InChIKey: NHBDBTHCQQXYBY-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase
Measurement: Ki = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 318.17, ALogP 3.59, HBA 2, HBD 0, PSA 34.14, QED 0.38
Compound (SMILES): O=C(C(=O)c1cc(F)cc(F)c1F)c1cc(F)cc(F)c1F
InChIKey: KLUCLGJNULKHIS-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase
Measurement: Ki = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 318.17, ALogP 3.59, HBA 2, HBD 0, PSA 34.14, QED 0.38
Compound (SMILES): O=C(C(=O)c1ccc(F)c(F)c1F)c1ccc(F)c(F)c1F
InChIKey: PWUSEBWVFQBDEQ-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 318.17, ALogP 3.59, HBA 2, HBD 0, PSA 34.14, QED 0.38
Compound (SMILES): O=C(C(=O)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: WHTKSZOXPDAVMH-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 346.23, ALogP 4.79, HBA 2, HBD 0, PSA 34.14, QED 0.45
Compound (SMILES): O=C(C(=O)c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIKey: XWTNELOXRFBDSX-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 346.23, ALogP 4.79, HBA 2, HBD 0, PSA 34.14, QED 0.45
Compound (SMILES): O=C(C(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIKey: YDUWLXNCMCEQPS-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase
Measurement: Ki = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 482.22, ALogP 6.83, HBA 2, HBD 0, PSA 34.14, QED 0.27
Compound (SMILES): O=C(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: NJQCPAGMVUTFCD-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 482.22, ALogP 6.83, HBA 2, HBD 0, PSA 34.14, QED 0.27
Compound (SMILES): O=C(C(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIKey: YOIAYYXMWTYUAI-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase
Measurement: Ki = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 482.22, ALogP 6.83, HBA 2, HBD 0, PSA 34.14, QED 0.27
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccc(Br)o4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: CKDALLRCYSNSRF-JKSUJKDBSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity against adrenergic Alpha-1D receptor in rat thoracic aorta assessed as noradrenaline-induced response
Measurement: Kd = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 516.4, ALogP 3.86, HBA 8, HBD 1, PSA 106.95, QED 0.56
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccc(C)o4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: FZQMRWTUMFXQNY-ZWKOTPCHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist activity against adrenergic alpha-1A receptor in rat prostatic vas deferens assessed as inhibition of noradrenaline-induced contraction
Measurement: Kd = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 451.53, ALogP 3.4, HBA 8, HBD 1, PSA 106.95, QED 0.64
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)[C@@H]3CCCC[C@@H]32)o1
InChIKey: YPZGDVOCTNSNRN-DLBZAZTESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist activity against adrenergic alpha-1A receptor in rat prostatic vas deferens assessed as inhibition of noradrenaline-induced contraction
Measurement: Kd = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 467.53, ALogP 3.1, HBA 9, HBD 1, PSA 116.18, QED 0.6
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccc(C(C)=O)o4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: HDPKXGPZKXRUAV-ZWKOTPCHSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity against adrenergic Alpha-1D receptor in rat thoracic aorta assessed as noradrenaline-induced response
Measurement: Kd = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 479.54, ALogP 3.3, HBA 9, HBD 1, PSA 124.02, QED 0.55
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4cccs4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: UIAXVFLURTXSJC-DLBZAZTESA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity against adrenergic Alpha-1D receptor in rat thoracic aorta assessed as noradrenaline-induced response
Measurement: Kd = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 453.57, ALogP 3.56, HBA 8, HBD 1, PSA 93.81, QED 0.65
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccc[nH]4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: YJXHORZMAAZIFY-ZWKOTPCHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha-1a receptor expressed in CHO cells
Measurement: Ki = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 436.52, ALogP 2.83, HBA 7, HBD 2, PSA 109.6, QED 0.65
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccccn4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: WORVXKSIJZQWMH-RBUKOAKNSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha-1a receptor expressed in CHO cells
Measurement: Ki = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 448.53, ALogP 2.9, HBA 8, HBD 1, PSA 106.7, QED 0.65
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccccc4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: LHLZWQUFUNHDHT-VQTJNVASSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist activity against adrenergic alpha-1A receptor in rat prostatic vas deferens assessed as inhibition of noradrenaline-induced contraction
Measurement: Kd = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 447.54, ALogP 3.5, HBA 7, HBD 1, PSA 93.81, QED 0.65
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RZZXLHCBXYDTOF-KPQYALRZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor in human SH-SY5Y cells
Measurement: Ki = 225.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 495.58, ALogP -0.03, HBA 6, HBD 5, PSA 167.85, QED 0.31
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XWDIQTMCDLBYPO-ZJZGAYNASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAGO from mu opioid receptor in rat brain membrane
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 523.63, ALogP 0.61, HBA 6, HBD 5, PSA 167.85, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JIADGEASPOZOQM-QORCZRPOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAGO from mu opioid receptor in rat brain membrane
Measurement: IC50 = 926 nM (pChEMBL 6.03000020980835)
Descriptors: MW 537.66, ALogP 1, HBA 6, HBD 5, PSA 167.85, QED 0.27
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AZGOQVZXEGKFSN-QORCZRPOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAGO from mu opioid receptor in rat brain membrane
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 537.66, ALogP 1.14, HBA 6, HBD 5, PSA 167.85, QED 0.26
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: PHYKBLCQEUMTBM-LJWNLINESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAGO from mu opioid receptor in rat brain membrane
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 577.73, ALogP 1.92, HBA 6, HBD 5, PSA 167.85, QED 0.26
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: BTIMGNRTDKMFOL-MLCQCVOFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAGO from mu opioid receptor in rat brain membrane
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 661.63, ALogP 1.89, HBA 6, HBD 5, PSA 167.85, QED 0.11
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: MDRZLPSBYOQZRA-QORCZRPOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAGO from mu opioid receptor in rat brain membrane
Measurement: IC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 561.64, ALogP -0.08, HBA 7, HBD 6, PSA 196.53, QED 0.18
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KCGODYAXCDMYMU-LJWNLINESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAGO from mu opioid receptor in rat brain membrane
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 587.68, ALogP 0.9, HBA 7, HBD 6, PSA 188.08, QED 0.18
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: WNYNLZIGNIJEJM-KPQYALRZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAGO from mu opioid receptor in rat brain membrane
Measurement: IC50 = 85.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 495.58, ALogP -0.03, HBA 6, HBD 5, PSA 167.85, QED 0.31
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: GNWJDXOLCBORES-ZJZGAYNASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAGO from mu opioid receptor in rat brain membrane
Measurement: IC50 = 76.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 523.63, ALogP 0.61, HBA 6, HBD 5, PSA 167.85, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: WSKJUGSSNDTPAR-QORCZRPOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAGO from mu opioid receptor in rat brain membrane
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 537.66, ALogP 1, HBA 6, HBD 5, PSA 167.85, QED 0.27
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: SPUAJJZGAKWXAZ-QORCZRPOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAGO from mu opioid receptor in rat brain membrane
Measurement: IC50 = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 537.66, ALogP 1.14, HBA 6, HBD 5, PSA 167.85, QED 0.26
Compound (SMILES): NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: CNJRRYUNBVNZQF-LJWNLINESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAGO from mu opioid receptor in rat brain membrane
Measurement: IC50 = 917 nM (pChEMBL 6.039999961853027)
Descriptors: MW 577.73, ALogP 1.92, HBA 6, HBD 5, PSA 167.85, QED 0.26
Compound (SMILES): NC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: VMWUZKICUCFNDG-MLCQCVOFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAGO from mu opioid receptor in rat brain membrane
Measurement: IC50 = 2.74 nM (pChEMBL 8.5600004196167)
Descriptors: MW 661.63, ALogP 1.89, HBA 6, HBD 5, PSA 167.85, QED 0.11
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KEGNDIMOQVJQTF-QORCZRPOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAGO from mu opioid receptor in rat brain membrane
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 561.64, ALogP -0.08, HBA 7, HBD 6, PSA 196.53, QED 0.18
Compound (SMILES): NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: RMGRBIAMVLXQMV-LJWNLINESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAGO from mu opioid receptor in rat brain membrane
Measurement: IC50 = 62.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 587.68, ALogP 0.9, HBA 7, HBD 6, PSA 188.08, QED 0.18
Compound (SMILES): CCOc1cc2ncnc(NC3=CC(=O)C(OC)=CC3=O)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: QYZCYYQLUANKGJ-VOTSOKGWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR in presence of 1 uM ATP
Measurement: IC50 = 799.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 451.48, ALogP 2.06, HBA 9, HBD 2, PSA 122.75, QED 0.44
Compound (SMILES): CCOc1cc2ncnc(NC3=CC(=O)C(OC(CF)CF)=CC3=O)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: DUIPPPAQSCDKSG-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR in presence of 1 uM ATP
Measurement: IC50 = 283.3 nM (pChEMBL 6.550000190734863)
Descriptors: MW 515.52, ALogP 2.74, HBA 9, HBD 2, PSA 122.75, QED 0.32
Compound (SMILES): CCOc1cc2ncnc(NC3=CC(=O)C(OCc4cccc(F)c4)=CC3=O)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: XRLIPUSFUDXFGS-RMKNXTFCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR in presence of 1 uM ATP
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 545.57, ALogP 3.77, HBA 9, HBD 2, PSA 122.75, QED 0.27
Compound (SMILES): CCOc1cc2ncnc(NC3=CC(=O)C(OCc4ccc(F)c(F)c4)=CC3=O)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: CCIOQSAJAUYKQV-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR in presence of 1 uM ATP
Measurement: IC50 = 166.7 nM (pChEMBL 6.78000020980835)
Descriptors: MW 563.56, ALogP 3.91, HBA 9, HBD 2, PSA 122.75, QED 0.26
Compound (SMILES): CCOc1cc2ncnc(NC3=CC(=O)C(OCc4ccccc4)=CC3=O)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: OZJNFEMRGXMBKA-DHZHZOJOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR in presence of 1 uM ATP
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 527.58, ALogP 3.63, HBA 9, HBD 2, PSA 122.75, QED 0.28
Compound (SMILES): CCOc1cc2ncnc(NC3=CC(=O)C(OCc4ccccn4)=CC3=O)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: QVVKYQOIYUSEGU-VQHVLOKHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR in presence of 1 uM ATP
Measurement: IC50 = 90.8 nM (pChEMBL 7.039999961853027)
Descriptors: MW 528.57, ALogP 3.03, HBA 10, HBD 2, PSA 135.64, QED 0.28
Compound (SMILES): Nc1ccc(-c2nc3ccc(-c4nc5ccccc5s4)cc3s2)cc1
InChIKey: VVYFGERDCVGTGO-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]PIB from beta amyloid in brain homogenate from Alzheimer's patient
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 359.48, ALogP 5.82, HBA 5, HBD 1, PSA 51.8, QED 0.4
Compound (SMILES): CCOc1cc2ncnc(NC3=CC(=O)C(OCc4cccc(Cl)c4)=CC3=O)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: CYNKFMRSHNIJPN-RMKNXTFCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR in presence of 1 uM ATP
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 562.03, ALogP 4.29, HBA 9, HBD 2, PSA 122.75, QED 0.26
Compound (SMILES): Nc1ccc(-c2nc3ccc(-c4nc5ccc(Cl)cc5s4)cc3s2)cc1
InChIKey: UIQXVRIUUFCDHX-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]PIB from beta amyloid in brain homogenate from Alzheimer's patient
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 393.92, ALogP 6.48, HBA 5, HBD 1, PSA 51.8, QED 0.35
Compound (SMILES): CCOc1cc2ncnc(NC3=CC(=O)C(OCc4cccs4)=CC3=O)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: NZFPJFMKRLAGLA-VMPITWQZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR in presence of 1 uM ATP
Measurement: IC50 = 47.5 nM (pChEMBL 7.320000171661377)
Descriptors: MW 533.61, ALogP 3.69, HBA 10, HBD 2, PSA 122.75, QED 0.28
Compound (SMILES): Nc1ccc(-c2nc3ccc(-c4nc5ccc(F)cc5s4)cc3s2)cc1
InChIKey: HVBXQDYMHTYPME-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]PIB from beta amyloid in brain homogenate from Alzheimer's patient
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 377.47, ALogP 5.96, HBA 5, HBD 1, PSA 51.8, QED 0.39
Compound (SMILES): COc1ccc2nc(-c3ccc4nc(-c5ccc(N)cc5)sc4c3)sc2c1
InChIKey: LGVKTYCQGSPDBH-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]PIB from beta amyloid in brain homogenate from Alzheimer's patient
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 389.51, ALogP 5.83, HBA 6, HBD 1, PSA 61.03, QED 0.39
Compound (SMILES): CCOc1cc2ncnc(NC3=CC(=O)C(OCc4cccc(OC)c4)=CC3=O)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: SULRERSGIWVFEH-JXMROGBWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR in presence of 1 uM ATP
Measurement: IC50 = 107.3 nM (pChEMBL 6.96999979019165)
Descriptors: MW 557.61, ALogP 3.64, HBA 10, HBD 2, PSA 131.98, QED 0.25
Compound (SMILES): CNc1ccc(-c2nc3ccc(-c4nc5ccccc5s4)cc3s2)cc1
InChIKey: PSNPHOVUFPQVPA-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]PIB from beta amyloid in brain homogenate from Alzheimer's patient
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 373.51, ALogP 6.28, HBA 5, HBD 1, PSA 37.81, QED 0.4
Compound (SMILES): CCOc1cc2ncnc(NC3=CC(=O)C(OCc4cccc(C)c4)=CC3=O)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: FWQHTPQAWDKGBW-JXMROGBWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR in presence of 1 uM ATP
Measurement: IC50 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 541.61, ALogP 3.94, HBA 9, HBD 2, PSA 122.75, QED 0.27
Compound (SMILES): CNc1ccc(-c2nc3ccc(-c4nc5ccc(Cl)cc5s4)cc3s2)cc1
InChIKey: MBRYOXIQKQTLNA-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]PIB from beta amyloid in brain homogenate from Alzheimer's patient
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 407.95, ALogP 6.94, HBA 5, HBD 1, PSA 37.81, QED 0.35
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3ccc(Br)cc3F)c2c1
InChIKey: SLZOGARBQLIHCR-ONEGZZNKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR in presence of 1 uM ATP
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 444.31, ALogP 4.33, HBA 5, HBD 2, PSA 70.15, QED 0.55
Compound (SMILES): CNc1ccc(-c2nc3ccc(-c4nc5ccc(F)cc5s4)cc3s2)cc1
InChIKey: CLKODCWKQHQLPS-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]PIB from beta amyloid in brain homogenate from Alzheimer's patient
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 391.5, ALogP 6.42, HBA 5, HBD 1, PSA 37.81, QED 0.39
Compound (SMILES): CN(C)c1ccc(-c2nc3ccc(-c4nc5ccc(F)cc5s4)cc3s2)cc1
InChIKey: GWQAYDLFVCTDTI-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]PIB from beta amyloid in brain homogenate from Alzheimer's patient
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 405.52, ALogP 6.45, HBA 5, HBD 0, PSA 29.02, QED 0.35
Compound (SMILES): Nc1ccc(-c2nc3ccc(-c4nc5ccccc5s4)cc3s2)cc1I
InChIKey: BKRWEVXUKLTARV-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]PIB from beta amyloid in brain homogenate from Alzheimer's patient
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 485.38, ALogP 6.43, HBA 5, HBD 1, PSA 51.8, QED 0.23
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OCc4cccc(OC)c4)=CC3=O)c2cc1OC
InChIKey: ASOPRZPYNIPJKT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR in presence of 1 uM ATP
Measurement: IC50 = 7710 nM (pChEMBL 5.110000133514404)
Descriptors: MW 491.5, ALogP 3.22, HBA 10, HBD 1, PSA 118.1, QED 0.32
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OCc4ccccc4)=CC3=O)c2cc1OC
InChIKey: TXBSQQYNCZSLPI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 461.47, ALogP 3.21, HBA 9, HBD 1, PSA 108.87, QED 0.36
Compound (SMILES): COCCOc1cc2ncnc(NC3=CC(=O)C(OCc4cccc(F)c4)=CC3=O)c2cc1OC
InChIKey: FFURJOHMJXGVNU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP
Measurement: IC50 = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 479.46, ALogP 3.35, HBA 9, HBD 1, PSA 108.87, QED 0.35
Compound (SMILES): CC(CN(C)C)Oc1ccc2c3c(oc2c1)C(=O)c1ccccc1C3=O
InChIKey: ZTIIATLEWCTJQL-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase 1 at 200 uM
Measurement: IC50 = 59500 nM (pChEMBL 4.21999979019165)
Descriptors: MW 349.39, ALogP 3.54, HBA 5, HBD 0, PSA 59.75, QED 0.56
Compound (SMILES): CC(COc1ccc2c3c(oc2c1)C(=O)c1ccccc1C3=O)N(C)C
InChIKey: HTJRAEYDZNBECV-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase 1 at 200 uM
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 349.39, ALogP 3.54, HBA 5, HBD 0, PSA 59.75, QED 0.56
Compound (SMILES): CCN(CC)CCOc1ccc2c3c(oc2c1)C(=O)c1ncccc1C3=O
InChIKey: RPXGBDKJYOGAIK-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase 1 at 200 uM
Measurement: IC50 = 64300 nM (pChEMBL 4.190000057220459)
Descriptors: MW 364.4, ALogP 3.32, HBA 6, HBD 0, PSA 72.64, QED 0.52
Compound (SMILES): COc1ccc(CCN(C)CCNC(=O)c2ccccc2NC(=O)c2cnc3ccccc3c2)cc1OC
InChIKey: LUNFWPKHPVTQAR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in insect microsome after 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 512.61, ALogP 4.41, HBA 6, HBD 2, PSA 92.79, QED 0.31
Compound (SMILES): COc1ccc(CCN2CCC[C@H]2CNC(=O)c2ccccc2NC(=O)c2cnc3ccccc3c2)cc1OC
InChIKey: MRHYRUNEBSENJS-VWLOTQADSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance to vinblastine in human CEM/VLB500 cells after 3 days by resazurin assay
Measurement: EC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 538.65, ALogP 4.94, HBA 6, HBD 2, PSA 92.79, QED 0.3
Compound (SMILES): COc1ccc(CCN2CCC[C@@H]2CNC(=O)c2ccccc2NC(=O)c2cnc3ccccc3c2)cc1OC
InChIKey: MRHYRUNEBSENJS-RUZDIDTESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance to vinblastine in human CEM/VLB500 cells after 3 days by resazurin assay
Measurement: EC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 538.65, ALogP 4.94, HBA 6, HBD 2, PSA 92.79, QED 0.3
Compound (SMILES): O=C(Nc1ccccc1C(=O)N[C@@H]1CCCC[C@@H]1N1CCN(c2ccccc2)CC1)c1cnc2ccccc2c1
InChIKey: DQPPGZMDGPIXRQ-JSOSNVBQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance to vinblastine in human CEM/VLB500 cells after 3 days by resazurin assay
Measurement: EC50 = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 533.68, ALogP 5.35, HBA 5, HBD 2, PSA 77.57, QED 0.35
Compound (SMILES): COc1ccc(CN2CCN(c3ccc(NC(=O)c4ccccc4NC(=O)c4cnc5ccccc5c4)cc3)CC2)cc1OC
InChIKey: LYPHFRXCVAZTEC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance to vinblastine in human CEM/VLB500 cells after 3 days by resazurin assay
Measurement: EC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 601.71, ALogP 6.08, HBA 7, HBD 2, PSA 96.03, QED 0.21
Compound (SMILES): COc1ccc(CN2CCN(c3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)CC2)cc1OC
InChIKey: KFUYKTYUJHLOPQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MES-SA/Dx5 cells
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 661.76, ALogP 6.1, HBA 9, HBD 2, PSA 114.49, QED 0.17
Compound (SMILES): C/C=C1\[C@H]2C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2
InChIKey: ZRJBHWIHUMBLCN-YQEJDHNASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by Ellman's method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 242.32, ALogP 2, HBA 2, HBD 2, PSA 58.88, QED 0.68
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@]3(C1)NCCC[C@H]23
InChIKey: YYWGABLTRMRUIT-HWWQOWPSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibitory constant against fetal bovine serum (FBS) acetylcholinesterase
Measurement: Ki = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 256.35, ALogP 2.09, HBA 2, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN1CCN(CC(=O)N2CCC[C@@H]3[C@H]4C=C(C)C[C@]32c2ccc(=O)[nH]c2C4)CC1
InChIKey: YLMDHVYBEGPFKG-JQMXGAKRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory concentration against acetylcholinesterase from rat cortex homogenate by ellman method was determined
Measurement: IC50 = 1173 nM (pChEMBL 5.929999828338623)
Descriptors: MW 678.88, ALogP 3.29, HBA 6, HBD 2, PSA 112.82, QED 0.48