lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)CNC(=O)C(F)(F)C(=O)C(Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIKey: HEDPACPYFUGUAZ-BXBRYHBFSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was evaluated for inhibitory activity against Chymotrypsinogen
Measurement: Ki = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 610.66, ALogP 1.75, HBA 8, HBD 3, PSA 160.21, QED 0.24
Compound (SMILES): CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cccc(C(=O)O)c1)C(C)C
InChIKey: ATLVWGHZVYJSFD-VYCPFJESSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was evaluated for inhibitory activity against Chymotrypsinogen
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 600.62, ALogP 2.41, HBA 6, HBD 4, PSA 161.98, QED 0.27
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: KRJZRSZIDUORFM-UWDVWBIHSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was evaluated for inhibitory activity against Chymotrypsinogen
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 662.69, ALogP 3.7, HBA 6, HBD 4, PSA 161.98, QED 0.2
Compound (SMILES): CC(C)[C@H](NS(C)(=O)=O)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: XRJYMPKANIKEBH-KXNJDZORSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was evaluated for inhibitory activity against Chymotrypsinogen
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 636.67, ALogP 1.82, HBA 7, HBD 4, PSA 179.05, QED 0.24
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: CFADQZMIUQTSPC-CZEMMQRTSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was evaluated for inhibitory activity against Chymotrypsinogen
Measurement: Ki = 77400 nM (pChEMBL 4.110000133514404)
Descriptors: MW 686.75, ALogP 3.27, HBA 7, HBD 4, PSA 171.21, QED 0.22
Compound (SMILES): NCCc1cn2c3c(cccc13)CCC2
InChIKey: SZZOKSZDRAYQNN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: In vitro binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK293 cells was determined using [3H]ketanserin as radioligand
Measurement: Ki = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 200.28, ALogP 2.09, HBA 2, HBD 1, PSA 30.95, QED 0.79
Compound (SMILES): Cc1c(CCN)c2cccc3c2n1CCC3
InChIKey: VDHFYTROGAAQAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: In vitro binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK293 cells was determined using [3H]ketanserin as radioligand
Measurement: Ki = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 214.31, ALogP 2.4, HBA 2, HBD 1, PSA 30.95, QED 0.82
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ncoc2-c2ccc(F)cc2)cc1
InChIKey: YHPGPWCFJMIYIO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 2 expressed in microsomes taken from baculovirus infected Sf9 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.34, ALogP 3.55, HBA 4, HBD 0, PSA 60.17, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ocnc2-c2ccc(F)cc2)cc1
InChIKey: ZFVAHBOTHCIWNL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 2 expressed in microsomes taken from baculovirus infected Sf9 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.34, ALogP 3.55, HBA 4, HBD 0, PSA 60.17, QED 0.74
Compound (SMILES): Cn1cccc1C(=O)NCc1ccccc1F
InChIKey: RGLLVTXHSVIJPL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibitory activity against monoamine oxidase B in isolated bovine brain mitochondria
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 232.26, ALogP 2.09, HBA 2, HBD 1, PSA 34.03, QED 0.86
Compound (SMILES): CN(C)C(=O)Oc1ccc[n+](C)c1COC(=O)C(C)(c1ccccc1)c1ccccc1.COS(=O)(=O)[O-]
InChIKey: MURQUXKCBFLODY-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibitory activity against Butyrylcholinesterase (BChE)
Measurement: Ki = 3140 nM (pChEMBL 5.5)
Descriptors: MW 419.5, ALogP 3.62, HBA 4, HBD 0, PSA 59.72, QED 0.45
Compound (SMILES): Nc1nc(N)c2c(ccc3[nH]ccc32)n1
InChIKey: AMQWKZUAOLLUPP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant Dihydrofolate reductase enzyme
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 199.22, ALogP 1.28, HBA 4, HBD 3, PSA 93.61, QED 0.51
Compound (SMILES): CC(C)n1c(C(C)(C)C)cc2c3c(N)nc(N)nc3ccc21
InChIKey: MNNFNNXYNRMMNE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant Dihydrofolate reductase enzyme
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 297.41, ALogP 3.63, HBA 5, HBD 2, PSA 82.75, QED 0.72
Compound (SMILES): COC[C@@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1C
InChIKey: ODEIJAFXYALBOH-HPMAGDRPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against cathepsin D
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 682.86, ALogP 2.88, HBA 8, HBD 5, PSA 174.98, QED 0.19
Compound (SMILES): CC(=O)OC[C@@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1C
InChIKey: HGHJCVYAXOEPSB-JNRWAQIZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibition was measured at pH 7.4 by using purified human kidney renin assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 710.87, ALogP 2.8, HBA 9, HBD 5, PSA 192.05, QED 0.17
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCCC4CCCCC43)[C@@H]12
InChIKey: GZCFTOXAOVPCDV-ANMDNIILSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human muscarinic M2 receptor in CHO-KI cells using [3H]- QNB as radioligand
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 387.61, ALogP 5.43, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): Nc1ncnc2cc(CN3CCN(Cc4nc5cc(Cl)ccc5[nH]4)CC3=O)ccc12
InChIKey: UBDHHNYVNUTFEY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested for inhibitory activity against thrombin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 421.89, ALogP 2.59, HBA 6, HBD 2, PSA 104.03, QED 0.52
Compound (SMILES): O=C(CNC(=O)OCc1ccccc1)N[C@@H](CCc1ccccc1)CNc1ccc(N2CCCCC2)cc1
InChIKey: WJIZWWMYIHVOAM-NDEPHWFRSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against recombinant human cathepsin L
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 514.67, ALogP 5.13, HBA 5, HBD 3, PSA 82.7, QED 0.31
Compound (SMILES): C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(N2CCCCC2)cc1
InChIKey: PUVIOAPORHOQCE-IRPSRAIASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against recombinant human cathepsin L
Measurement: Ki = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 528.7, ALogP 5.52, HBA 5, HBD 3, PSA 82.7, QED 0.29
Compound (SMILES): COC(=O)[C@H](Cc1c(Sc2ccccc2[N+](=O)[O-])[nH]c2ccccc12)NC(=O)[C@@H](O)[C@H](N)CCCCN
InChIKey: KTPWMTGCQHSUEQ-LZNRXBQRSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Compound was evaluated for its inhibitory potency against purified membrane bound rat brain aminopeptidase
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 529.62, ALogP 2.24, HBA 9, HBD 5, PSA 186.6, QED 0.1
Compound (SMILES): CC(C)c1cc2c(ccc3nc(N)nc(N)c32)[nH]1
InChIKey: QBTNJNGOMGJBPT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant Dihydrofolate reductase enzyme
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 241.3, ALogP 2.4, HBA 4, HBD 3, PSA 93.61, QED 0.61
Compound (SMILES): CC(C)(C)c1cc2c(ccc3nc(N)nc(N)c32)[nH]1
InChIKey: DGLVMTWZETZWPO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant Dihydrofolate reductase enzyme
Measurement: Ki < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 255.32, ALogP 2.57, HBA 4, HBD 3, PSA 93.61, QED 0.58
Compound (SMILES): O=c1cc(-c2ccccc2)oc(O)c1C(CC1CC1)SCc1ccccc1
InChIKey: LPNKQHCGCHNKHL-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Ability to inhibit the human recombinant renin aspartic protease enzyme
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.49, ALogP 5.79, HBA 4, HBD 1, PSA 50.44, QED 0.57
Compound (SMILES): CCC(CC)n1c(C)cc2c3c(N)nc(N)nc3ccc21
InChIKey: YBHNZQJIFKDDHM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant Dihydrofolate reductase enzyme
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 283.38, ALogP 3.42, HBA 5, HBD 2, PSA 82.75, QED 0.77
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCCCCOc3ccc4c(=O)cc(N5CCOCC5)oc4c3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: JNPSLFCPGYBVME-BCTNQBMCSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase activity without hsp90 alpha protein
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 861, ALogP 4.54, HBA 14, HBD 4, PSA 218.19, QED 0.13
Compound (SMILES): N#Cc1c(-c2ccc([N+](=O)[O-])cc2)cc(-c2ccccc2O)nc1N
InChIKey: MGUAVCWYRXKOGY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using GST-IkappaBalpha as substrate
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 332.32, ALogP 3.48, HBA 6, HBD 2, PSA 126.07, QED 0.56
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: BZLRZJFFHMIABH-AGEHIQCHSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibitory activity against Growth factor receptor bound protein 2 using ELISA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1259.43
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1
InChIKey: DGIVTTGQFOQCPP-OQHSHRKDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from rat brain membrane delta opioid receptor
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 397.52, ALogP 2.13, HBA 4, HBD 4, PSA 104.45, QED 0.49
Compound (SMILES): CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(N2CCCCC2)cc1
InChIKey: HHEMQVPDWDUFMD-CQTOTRCISA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against recombinant human cathepsin L
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 570.78, ALogP 6.55, HBA 5, HBD 3, PSA 82.7, QED 0.2
Compound (SMILES): Cc1noc(C2(C)CN3CCC2C3)n1
InChIKey: KCRQRKFNDXRLPR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro negative chronotropic effect on electrically driven guinea pig atria(mediated by muscarinic acetylcholine receptor M2)
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 193.25, ALogP 0.97, HBA 4, HBD 0, PSA 42.16, QED 0.67
Compound (SMILES): CN(C)CC1CCCN(CCCn2ccc(-c3ccn4c(-c5ccccc5)cnc4c3)cc2=O)C1
InChIKey: VXURXFPUZVZOQH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Intrinsic potency against VEGF stimulated KDR phosphorylation
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 469.63, ALogP 4.49, HBA 6, HBD 0, PSA 45.78, QED 0.38
Compound (SMILES): COc1cc(CC2CCc3nc(N)nc(N)c32)cc(OC)c1OC
InChIKey: MDYMIXQVIUQEDH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Compound was tested for inhibition activity against pneumocystis carinii (Pneumocystis carinii) Dihydrofolate reductase
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 330.39, ALogP 1.94, HBA 7, HBD 2, PSA 105.51, QED 0.86
Compound (SMILES): O=C(O)C(CS)CCCCc1ccccc1
InChIKey: VYJJMVWXARXBQC-UHFFFAOYSA-N
Target: Beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9K2N0
Assay: Inhibition of Pseudomonas aeruginosa VIM-2 expressed in Escherichia coli NCB326-1B2 using nitrocefin as substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 238.35, ALogP 3.03, HBA 2, HBD 2, PSA 37.3, QED 0.57
Compound (SMILES): Cc1c(CCN)c2cc(F)cc3c2n1C(C)CC3
InChIKey: DKDJLMIWEAGOPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: In vitro binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK293 cells was determined using [3H]ketanserin as radioligand
Measurement: Ki = 954 nM (pChEMBL 6.019999980926514)
Descriptors: MW 246.33, ALogP 3.1, HBA 2, HBD 1, PSA 30.95, QED 0.87
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(OCC(=O)O)c(C(=O)O)c1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: XIBRGDVWPHHRNQ-HHGQUTBBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Tested for binding affinity towards Protein-tyrosine Phosphatase 1B
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 867.82, ALogP -3.32, HBA 13, HBD 12, PSA 413.42, QED 0.04
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)C3Cc4ccccc4CN3)CC2)c2ccccc21
InChIKey: AYRYPORYMTYECQ-PLYLYKGUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition against human growth hormone secretagogue (GHS) receptor
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 607.18, ALogP 3.42, HBA 5, HBD 2, PSA 98.82, QED 0.45
Compound (SMILES): CN(C)CC1C2CCC(CC2)C1c1ccccc1
InChIKey: XQGAMWDOCIXVRB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake into rat striatal tissue, using [3H]- dopamine as the radioligand.
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 243.39, ALogP 3.77, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): COc1cc(C)c(C[C@H](N)C(=O)N[C@H](C)C(=O)NCCCc2ccccc2)c(C)c1
InChIKey: BDESELADPKLTQU-GCJKJVERSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from rat brain membrane delta opioid receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 411.55, ALogP 2.44, HBA 4, HBD 3, PSA 93.45, QED 0.52
Compound (SMILES): CN1C(=O)[C@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C[C@H]1COCc1ccccc1
InChIKey: UVZNGTDEZCYVKR-DUGSHLAESA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against cathepsin D
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 758.96, ALogP 4.45, HBA 8, HBD 5, PSA 174.98, QED 0.13
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCC(N4CCCCC4)CC3)[C@@H]12
InChIKey: LPTBHUFJWMXONX-NAAPSUTFSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human muscarinic M2 receptor in CHO-KI cells using [3H]- QNB as radioligand
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 416.65, ALogP 4.72, HBA 4, HBD 0, PSA 32.78, QED 0.61
Compound (SMILES): N[C@H](CS)C(=O)O
InChIKey: XUJNEKJLAYXESH-UWTATZPHSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 121.16, ALogP -0.67, HBA 3, HBD 3, PSA 63.32, QED 0.42
Compound (SMILES): CN(C)C/C=C(\c1ccc(Br)cc1)c1cccnc1
InChIKey: OYPPVKRFBIWMSX-CXUHLZMHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 317.23, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCN(C)CC3)[C@@H]12
InChIKey: TWZHATSAMULYRA-HMGBVJPOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human muscarinic M2 receptor in CHO-KI cells using [3H]- QNB as radioligand
Measurement: Ki = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 348.53, ALogP 3.02, HBA 4, HBD 0, PSA 32.78, QED 0.73
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCOCCOc3ccc4c(=O)cc(N5CCOCC5)oc4c3C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: LOXWOPORKHQQIO-HQUDRRMOSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Competitive binding towards Heat shock protein HSP 90-alpha
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 877, ALogP 3.7, HBA 15, HBD 4, PSA 227.42, QED 0.14
Compound (SMILES): C=CCSCC=C
InChIKey: UBJVUCKUDDKUJF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human PMNL 5-LOX using arachidonic acid as substrate after 5 mins by HPLC method
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 114.21, ALogP 2.09, HBA 1, HBD 0, PSA 0, QED 0.4
Compound (SMILES): CNCCc1cn2c3c(cc(F)cc13)CCC2C
InChIKey: SRHCSDYGKWADRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: In vitro binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK293 cells was determined using [3H]ketanserin as radioligand
Measurement: Ki = 1458 nM (pChEMBL 5.840000152587891)
Descriptors: MW 246.33, ALogP 3.05, HBA 2, HBD 1, PSA 16.96, QED 0.88
Compound (SMILES): CC1CCc2cc(F)cc3c(CCN)cn1c23
InChIKey: IMICWWRDHASRGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: In vitro binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK293 cells was determined using [3H]ketanserin as radioligand
Measurement: Ki = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 232.3, ALogP 2.79, HBA 2, HBD 1, PSA 30.95, QED 0.85
Compound (SMILES): C[C@]12CC[C@@H](CCCc3ccccc3)C(=O)N1[C@H](C(=O)NC(CCCN=C(N)N)C(=O)c1nccs1)CS2.Cl
InChIKey: BOSJDKMOSYYQFY-ZHDDSWFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human thrombin.( Fast moving component on HPLC)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 556.76, ALogP 2.96, HBA 7, HBD 3, PSA 143.77, QED 0.16
Compound (SMILES): CC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: DWKQSWOPFOFIHM-BQCMWAFGSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Compound was evaluated for inhibitory activity against Bovine Chymotrypsinogen
Measurement: Ki = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 658.7, ALogP 3.8, HBA 7, HBD 4, PSA 171.21, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)NC(CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: UHBKNSOVBQQMQP-VHYCJAOWSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Compound was evaluated for inhibitory activity against Bovine Chymotrypsinogen
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 688.68, ALogP 3, HBA 8, HBD 5, PSA 208.51, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)NC(CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: XASZRMABFYDSRH-VHYCJAOWSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Compound was evaluated for inhibitory activity against Bovine Chymotrypsinogen
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 723.75, ALogP 1.95, HBA 9, HBD 5, PSA 231.37, QED 0.18
Compound (SMILES): NCCc1cn2c3c(cc(Cl)cc13)SCC2
InChIKey: YGRCBGOVANCRBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: In vitro binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK293 cells was determined using [3H]ketanserin as radioligand
Measurement: Ki = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 252.77, ALogP 2.9, HBA 3, HBD 1, PSA 30.95, QED 0.89
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)N(C)Cc1ccccc1
InChIKey: GTHSXPMJBBRRTH-DCYPJBMNSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was evaluated for inhibitory activity against Chymotrypsinogen
Measurement: Ki = 7550 nM (pChEMBL 5.119999885559082)
Descriptors: MW 642.74, ALogP 4.12, HBA 6, HBD 2, PSA 125.12, QED 0.34
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: CFADQZMIUQTSPC-NBAFEDJBSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was evaluated for inhibitory activity against Chymotrypsinogen
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 686.75, ALogP 3.27, HBA 7, HBD 4, PSA 171.21, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CNc1ccc(N2CCOCC2)cc1)Cc1ccccc1
InChIKey: MZTXDUQYUUACQN-SMCANUKXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against recombinant human cathepsin L
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 558.72, ALogP 5, HBA 6, HBD 3, PSA 91.93, QED 0.27
Compound (SMILES): CC(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: IOWMKBFJCNLRTC-RNCHBCSGSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 402.66, ALogP 6.36, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(CC1CC1)[C@H](C)C(=O)NCCCc1ccccc1
InChIKey: FSTJDHFKDBURPU-NLFFAJNJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from rat brain membrane delta opioid receptor
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 451.61, ALogP 3.25, HBA 4, HBD 3, PSA 95.66, QED 0.46
Compound (SMILES): C[C@H](CC[C@@H]1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OSENKJZWYQXHBN-XVYZBDJZSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Effective concentration in LXR alpha-Gal4 receptor gene assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 400.65, ALogP 6.52, HBA 2, HBD 1, PSA 32.76, QED 0.43
Compound (SMILES): CS(=O)(=O)Nc1c(CCCc2ccccc2)ccn(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)c1=O
InChIKey: LRWLFVYSHODFIA-YMXDCFFPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Concentration required for the in vitro inhibitory activity against human enzyme, Factor Xa cleavage of the chromogenic substrate
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 504.61, ALogP 0.19, HBA 7, HBD 5, PSA 170.61, QED 0.24
Compound (SMILES): Cc1cc2c3c(N)nc(N)nc3ccc2n1C
InChIKey: OMVPHMJBQKVOIA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant Dihydrofolate reductase enzyme
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 227.27, ALogP 1.59, HBA 5, HBD 2, PSA 82.75, QED 0.61
Compound (SMILES): CCc1cc2c3c(N)nc(N)nc3ccc2n1C
InChIKey: HBTTVXKGRCZMCN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant Dihydrofolate reductase enzyme
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 241.3, ALogP 1.85, HBA 5, HBD 2, PSA 82.75, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2-c2ccccc2)cc1
InChIKey: PTYYUSDZLQZLIZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against recombinant human Prostaglandin G/H synthase 2 obtained from baculovirus
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 353.4, ALogP 4.33, HBA 4, HBD 0, PSA 77.28, QED 0.52
Compound (SMILES): CNC(=O)N1CCN(Cc2ccc(-c3ccn4c(-c5ccccc5)cnc4c3)cc2)CC1
InChIKey: YGQOGVAIMSUGMK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Intrinsic potency against VEGF stimulated KDR phosphorylation
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 425.54, ALogP 4.13, HBA 4, HBD 1, PSA 52.88, QED 0.54
Compound (SMILES): O=C(NCCO)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1
InChIKey: VZHQCVYEVMECQT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 324.34, ALogP 1.91, HBA 4, HBD 4, PSA 107.11, QED 0.54
Compound (SMILES): O=C(NCC1CCCCC1)c1ccc[nH]1
InChIKey: HIVSTTONWQDHJU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibitory activity against monoamine oxidase B in isolated bovine brain mitochondria
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 206.29, ALogP 2.32, HBA 1, HBD 2, PSA 44.89, QED 0.78
Compound (SMILES): CN(C)c1ccc(C(c2ccc(C(=O)NCCCOP(=O)(O)O[C@@H]3[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]3O)cc2)c2ccc(N(C)C)cc2)cc1
InChIKey: IYCZDZCCKLYOCS-XHHIYLIXSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14643
Assay: Dissociation constant using IP3-binding domain (IBD) of human Type 1 inositol 1,4,5-trisphosphate receptor
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 833.66, ALogP 1.67, HBA 13, HBD 9, PSA 285.55, QED 0.05
Compound (SMILES): CS(=O)(=O)c1ccc(-c2oc(=O)oc2-c2ccccc2)cc1
InChIKey: BBFDNNXOKGEGQL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 2 expressed in microsomes taken from baculovirus infected Sf9 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.33, ALogP 2.97, HBA 5, HBD 0, PSA 77.49, QED 0.74
Compound (SMILES): CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: CJWDWGZIJACCDA-DSMFHGBCSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was evaluated for inhibitory activity against Chymotrypsinogen
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 690.74, ALogP 4.02, HBA 6, HBD 4, PSA 161.98, QED 0.18
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCOCCOc3ccc4c(=O)cc(N5CCOCC5)oc4c3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: SDVFDEGIQAJBGL-FJAINQQOSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Competitive binding towards Heat shock protein HSP 90-alpha
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 862.97, ALogP 3.39, HBA 15, HBD 4, PSA 227.42, QED 0.14
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)NCc1ccccc1
InChIKey: TYHMRABMDQBPNX-WIXBZOCESA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was evaluated for inhibitory activity against Chymotrypsinogen
Measurement: Ki = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 628.72, ALogP 3.78, HBA 6, HBD 3, PSA 133.91, QED 0.31
Compound (SMILES): CNC(=O)C(F)(F)C(=O)C(Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIKey: YUQCCSCQUXMGFY-YPJRHXLCSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was evaluated for inhibitory activity against Chymotrypsinogen
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 552.62, ALogP 2.2, HBA 6, HBD 3, PSA 133.91, QED 0.38
Compound (SMILES): C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FYHRJWMENCALJY-YSQMORBQSA-N
Target: Oxysterol-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969R2
Assay: Displacement of [3H]-25-OHC from human ORP4 overexpressed in HEK293T cell lysate assessed as inhibition constant by competitive binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 402.66, ALogP 6.36, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CNc1ccccc1)Cc1ccccc1
InChIKey: FCHHEPKIESGJIH-SVBPBHIXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against recombinant human cathepsin L
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 473.62, ALogP 5.17, HBA 4, HBD 3, PSA 79.46, QED 0.34
Compound (SMILES): CC[C@@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1C
InChIKey: SBLDAZIMWDKEMA-KLLDHOPQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibition was measured at pH 7.4 by using purified human kidney renin assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 666.86, ALogP 3.65, HBA 7, HBD 5, PSA 165.75, QED 0.21
Compound (SMILES): C/C(=N\OC[C@@H](O)CNC(C)(C)C)C1CC1
InChIKey: IYQDIWRBEQWANY-LUHPIMIVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor determined as pA2 in guinea pig trachea
Measurement: Kd = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 228.34, ALogP 1.54, HBA 4, HBD 2, PSA 53.85, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)NC(CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cccc(CC(=O)O)c1
InChIKey: LWPUEILRZWFZQE-STEQJIOHSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Compound was evaluated for inhibitory activity against Bovine Chymotrypsinogen
Measurement: Ki = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 702.71, ALogP 2.93, HBA 8, HBD 5, PSA 208.51, QED 0.17
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIKey: NQFWNRFKRYMGAI-OXHJWIHTSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Compound was evaluated for inhibitory activity against Bovine Chymotrypsinogen
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 652.75, ALogP 2.57, HBA 8, HBD 4, PSA 180.44, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)NC(CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cc(C(=O)O)cs1
InChIKey: FTHKDFFLXQKSKJ-CBNMVNINSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Compound was evaluated for inhibitory activity against Bovine Chymotrypsinogen
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 694.71, ALogP 3.07, HBA 9, HBD 5, PSA 208.51, QED 0.18
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccccc2N2CCCCC2)cc1
InChIKey: VSCJPSVTBMWNOQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against recombinant human Prostaglandin G/H synthase 2 obtained from baculovirus
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.44, ALogP 3.75, HBA 3, HBD 0, PSA 37.38, QED 0.87
Compound (SMILES): Cn1ccc2c3c(N)nc(N)nc3ccc21
InChIKey: WSISEVQVCUARDZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant Dihydrofolate reductase enzyme
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 213.24, ALogP 1.29, HBA 5, HBD 2, PSA 82.75, QED 0.59
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCN(C(=O)OC(C)(C)C)CC3)[C@@H]12
InChIKey: UGIKUWKKYSFRTQ-VTJKKSGASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human muscarinic M2 receptor in CHO-KI cells using [3H]- QNB as radioligand
Measurement: Ki = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 434.62, ALogP 4.32, HBA 5, HBD 0, PSA 59.08, QED 0.62
Compound (SMILES): CC1CN(CCC[C@@H]2[C@H]3CCCC[C@@H]3C[C@@H]3C(=O)O[C@@H](C)[C@H]23)CC(C)N1
InChIKey: YNLMVLOZEASXEZ-NQFQZQQSSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human muscarinic M2 receptor in CHO-KI cells using [3H]- QNB as radioligand
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 362.56, ALogP 3.45, HBA 4, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): Nc1nc(N)c2cc(NCc3ccc(O)cc3)ccc2n1
InChIKey: LTQKXZTUYJOLPK-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Binding affinity to Leishmania major pteridine reductase 1
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 281.32, ALogP 2.11, HBA 6, HBD 4, PSA 110.08, QED 0.59
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCN[C@@H](C)C3)[C@@H]12
InChIKey: OFAPIFLQCMZNOL-NIPLRTIXSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human muscarinic M2 receptor in CHO-KI cells using [3H]- QNB as radioligand
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 348.53, ALogP 3.06, HBA 4, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)C/C(C)=C/CC/C(C)=C/CC[C@@]1(C)O[C@H]21
InChIKey: PTHKHRXTRBUUGO-JMHCWUSJSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibitory activity against recombinant human Geranylgeranyl transferase type I
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 374.48, ALogP 4.03, HBA 5, HBD 0, PSA 65.13, QED 0.3
Compound (SMILES): Nc1ncnc2cc(CN3CCN(Cc4cc5cc(Cl)ccc5[nH]4)CC3=O)ccc12
InChIKey: KENYWWXQIRQHMJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested for inhibitory activity against thrombin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 420.9, ALogP 3.19, HBA 5, HBD 2, PSA 91.14, QED 0.53
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCCOc3ccc4c(=O)cc(N5CCOCC5)oc4c3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: LYHOCELDLSUJRM-YKYPMOCKSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Competitive binding towards Heat shock protein HSP 90-alpha
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 832.95, ALogP 3.76, HBA 14, HBD 4, PSA 218.19, QED 0.15
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCCCOc3ccc4c(=O)cc(N5CCOCC5)oc4c3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: RNEIVUJDZFEHCS-LDQBKUDJSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Competitive binding towards Heat shock protein HSP 90-alpha
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 846.97, ALogP 4.15, HBA 14, HBD 4, PSA 218.19, QED 0.14
Compound (SMILES): CN1CCCCC([C@@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
InChIKey: NFXWMRPSLAAALF-WGIJSWKSSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against cathepsin D
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 666.86, ALogP 3.65, HBA 7, HBD 5, PSA 165.75, QED 0.22
Compound (SMILES): C/C=C/C=C/C(=O)O[C@@H]1C=C2COC(OC)[C@]2(O)CC1
InChIKey: DPQLTVMQIFRVGZ-FJZFTCFBSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Tested for binding affinity towards human Endothelin B receptor
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 280.32, ALogP 1.48, HBA 5, HBD 1, PSA 64.99, QED 0.37
Compound (SMILES): C/C=C/C=C/C(=O)O[C@@H]1C=C2COC(O)[C@]2(O)[C@@]2(C)CCCC(C)(C)C12
InChIKey: UJVJESYKEHAJNS-GJYYWCKTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Tested for binding affinity towards rabbit Endothelin B receptor
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 362.47, ALogP 2.88, HBA 5, HBD 2, PSA 75.99, QED 0.35
Compound (SMILES): C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C2COC(O)[C@]2(O)[C@@]2(C)CCCC(C)(C)C12
InChIKey: BIBMODCOJDZAGU-ROOWPLTDSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Tested for binding affinity towards rabbit Endothelin B receptor
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 388.5, ALogP 3.44, HBA 5, HBD 2, PSA 75.99, QED 0.33
Compound (SMILES): CCCc1cc2c3c(N)nc(N)nc3ccc2n1CC
InChIKey: KILCZWIPJDHLKS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant Dihydrofolate reductase enzyme
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 269.35, ALogP 2.72, HBA 5, HBD 2, PSA 82.75, QED 0.77
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)Cn2ccc(CCc3ccccc3)c(NS(=O)(=O)CC(F)(F)F)c2=O)C1O
InChIKey: QZQQGWLVAUEZSU-DIMJTDRSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Concentration required for the in vitro inhibitory activity against human enzyme, Factor Xa cleavage of the chromogenic substrate
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 558.58, ALogP 0.73, HBA 7, HBD 5, PSA 170.61, QED 0.22
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)Cn2ccc(CCc3ccccc3)c(NS(=O)(=O)c3ccccc3)c2=O)C1O
InChIKey: RSMCTJCDYYJLAI-XADRRFQNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Concentration required for the in vitro inhibitory activity against human enzyme, Factor Xa cleavage of the chromogenic substrate
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 552.66, ALogP 1.23, HBA 7, HBD 5, PSA 170.61, QED 0.2
Compound (SMILES): C/C=C/C=C/C(=O)O[C@@H]1C=C2COC(O)[C@]2(O)CC1
InChIKey: VOXUGQBSDOYPIT-XSWSBQJESA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Tested for binding affinity towards human Endothelin B receptor
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 266.29, ALogP 0.83, HBA 5, HBD 2, PSA 75.99, QED 0.34
Compound (SMILES): Nc1ncnc2cc(CN3CCN(S(=O)(=O)c4nc5cc(Cl)ccc5[nH]4)CC3=O)ccc12
InChIKey: FSRMNBLCZIURKT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested for inhibitory activity against thrombin
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 471.93, ALogP 1.77, HBA 7, HBD 2, PSA 138.17, QED 0.46
Compound (SMILES): CC1CCCN(CCC[C@@H]2[C@H]3CCCC[C@@H]3C[C@@H]3C(=O)O[C@@H](C)[C@H]23)C1
InChIKey: KDTXPLWOUMFWJY-SPHRIPSTSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human muscarinic M2 receptor in CHO-KI cells using [3H]- QNB as radioligand
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 347.54, ALogP 4.5, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CC(C)(O)c1scc(-c2ccc(F)cc2)c1-c1ccc(S(C)(=O)=O)cc1
InChIKey: VHLXBWNRMXOHLQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 2 expressed in microsomes taken from baculovirus infected Sf9 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.5, ALogP 4.85, HBA 4, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): C=CCSSCC=C
InChIKey: PFRGXCVKLLPLIP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 146.28, ALogP 2.74, HBA 2, HBD 0, PSA 0, QED 0.33
Compound (SMILES): COc1cc(CC2c3cc(O)c(O)cc3CCN2CCc2ccccc2)cc(OC)c1OC
InChIKey: DOKVQAIXMDCDFS-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory concentration against radioligand [3H]SQ-29,548 (5 nM) binding to TP receptors in human platelets
Measurement: Ki = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 449.55, ALogP 4.51, HBA 6, HBD 2, PSA 71.39, QED 0.49
Compound (SMILES): C/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)CC1
InChIKey: IEVBPESGQHWAHK-DBZPTAEOSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Tested for binding affinity towards human Endothelin B receptor
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 264.28, ALogP 1.04, HBA 5, HBD 1, PSA 72.83, QED 0.36
Compound (SMILES): O=[N+]([O-])c1cc(CC2NCCc3cc(O)c(O)cc32)ccc1O
InChIKey: XIMNZXWVJOZOQW-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory concentration against radioligand [3H]SQ-29,548 (5 nM) binding to TP receptors in human platelets
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 316.31, ALogP 2.14, HBA 6, HBD 4, PSA 115.86, QED 0.39
Compound (SMILES): CCn1c(C(C)C)cc2c3c(N)nc(N)nc3ccc21
InChIKey: NNNLFGJHIHGHAH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant Dihydrofolate reductase enzyme
Measurement: Ki < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 269.35, ALogP 2.89, HBA 5, HBD 2, PSA 82.75, QED 0.75
Compound (SMILES): C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@@]2(C)CCCC(C)(C)C12
InChIKey: DPTZOOXIEWHODB-CMFMVBRPSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Tested for binding affinity towards human Endothelin B receptor
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 386.49, ALogP 3.65, HBA 5, HBD 1, PSA 72.83, QED 0.35
Compound (SMILES): [O-][n+]1c(/C=C/c2ccccc2)ccc2ccccc21
InChIKey: YBWDUITZTBDOIB-ZRDIBKRKSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 247.3, ALogP 3.64, HBA 1, HBD 0, PSA 26.94, QED 0.5
Compound (SMILES): COc1ccc(C2C3CCC(CC3)C2CN)cc1
InChIKey: UHORERNNJNTEOU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake into rat striatal tissue, using [3H]- dopamine as the radioligand.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 245.37, ALogP 3.17, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): CC(C)CCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: MCKLJFJEQRYRQT-APGJSSKUSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Concentration required for half maximal activity was calculated in human nuclear oxysterol receptor liver X receptor-alpha in LiSA.
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 402.66, ALogP 6.5, HBA 2, HBD 2, PSA 40.46, QED 0.52
Compound (SMILES): CCC1CCCCN1CCC[C@@H]1[C@H]2CCCC[C@@H]2C[C@@H]2C(=O)O[C@@H](C)[C@H]12
InChIKey: WZYQNTPWCRAGPJ-XPGAHIJWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human muscarinic M2 receptor in CHO-KI cells using [3H]- QNB as radioligand
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 361.57, ALogP 5.04, HBA 3, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): CC(C)(O)c1scc(-c2ccc(S(C)(=O)=O)cc2)c1-c1ccc(F)cc1
InChIKey: CFXPKVMPMGGWHX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 2 expressed in microsomes taken from baculovirus infected Sf9 cells
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 390.5, ALogP 4.85, HBA 4, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(-c2snnc2-c2ccc(F)cc2)cc1
InChIKey: TZDYLQXXQBGTKM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 2 expressed in microsomes taken from baculovirus infected Sf9 cells
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 334.4, ALogP 3.41, HBA 5, HBD 0, PSA 59.92, QED 0.74
Compound (SMILES): CN(Cc1cccc(F)c1)C(=O)c1cccn1C
InChIKey: DCRKDHSIGPCQFG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibitory activity against monoamine oxidase B in isolated bovine brain mitochondria
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 246.28, ALogP 2.44, HBA 2, HBD 0, PSA 25.24, QED 0.82
Compound (SMILES): Cn1cccc1C(=O)NCc1cccc(F)c1
InChIKey: MHBZUKLIQINFCG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibitory activity against monoamine oxidase B in isolated bovine brain mitochondria
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 232.26, ALogP 2.09, HBA 2, HBD 1, PSA 34.03, QED 0.86
Compound (SMILES): CCOC(=O)N1CCC2(CC1)N=C(N)c1c(F)cccc1N2
InChIKey: FTNKTGJCALFVLR-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 306.34, ALogP 1.91, HBA 5, HBD 2, PSA 79.95, QED 0.83
Compound (SMILES): C[C@@H]1CN(CCC[C@@H]2[C@H]3CCCC[C@@H]3C[C@@H]3C(=O)O[C@@H](C)[C@H]23)CCN1
InChIKey: OFAPIFLQCMZNOL-OUIJSLBESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human muscarinic M2 receptor in CHO-KI cells using [3H]- QNB as radioligand
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 348.53, ALogP 3.06, HBA 4, HBD 1, PSA 41.57, QED 0.79