lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)CC(=O)NS(=O)(=O)CC(=O)N[C@]1(C(=O)O)[C@@H]2CN(C)C=C(C(N)=O)[C@@H]2C[C@@H]1O
InChIKey: BMZQWZIGQOMHQM-ROKCGPLXSA-N
Target: Isoleucyl-tRNA synthetase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35880
Assay: Compound was evaluated for its inhibitory activity against Isoleucyl-tRNA synthetase from rat liver
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 474.54, ALogP -1.88, HBA 8, HBD 5, PSA 196.2, QED 0.25
Compound (SMILES): CCOC(=O)C1CC(=O)C(C(=O)C2CC2)=C(OC(=O)C2CC2)C1
InChIKey: IRPROLLZEXZNOI-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-Hydroxyphenylpyruvate dioxygenase (HPPD) from pig liver; (observed value)
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 320.34, ALogP 1.72, HBA 6, HBD 0, PSA 86.74, QED 0.55
Compound (SMILES): N=C(N)c1cccc(OC(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)c2ccccc2)c1
InChIKey: DMOGGQFWJPSOIQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.57, ALogP 4.18, HBA 5, HBD 4, PSA 148.36, QED 0.2
Compound (SMILES): N=C(N)c1cccc(OC(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c2ccccc2)c1
InChIKey: IXBONMLTFOLTCS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.58, ALogP 4.04, HBA 5, HBD 4, PSA 148.36, QED 0.21
Compound (SMILES): N=C(N)c1cccc(OCCC(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: XENSYFUMBBUYNK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.51, ALogP 2.69, HBA 5, HBD 4, PSA 148.36, QED 0.32
Compound (SMILES): N=C(N)c1ccc(O)c(OCC(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c1
InChIKey: JUEBXTMZTWBXDU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.42, ALogP 1.93, HBA 5, HBD 4, PSA 128.74, QED 0.45
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCC(N)=O)C(N)=O
InChIKey: FHHJIELOJQJHCG-JNRWAQIZSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Concentration producing half-maximal inhibition of specific binding of. [125I]neurokinin A to NK-2 receptors in the hamster urinary bladder
Measurement: IC50 = 3288 nM (pChEMBL 5.480000019073486)
Descriptors: MW 869.06, ALogP -1.85, HBA 11, HBD 10, PSA 329.89, QED 0.05
Compound (SMILES): CCC(=O)c1ccc(O)cc1
InChIKey: RARSHUDCJQSEFJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 150.18, ALogP 1.98, HBA 2, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): CCCNC1CCc2nc(N)sc2C1
InChIKey: FASDKYOPVNHBLU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory activity against dopamine receptor D2 in rat corpus striatum using [3H]apomorphine as radioligand
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 211.33, ALogP 1.58, HBA 4, HBD 2, PSA 50.94, QED 0.8
Compound (SMILES): O=C(O)CC[C@H](NC(=O)CC(=O)O)C(=O)O
InChIKey: YVLDTYUUWRZCNV-BYPYZUCNSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Tested for Ac-Asp-[3,4-3H]-Glu-OH hydrolysis inhibitory activity against rat forebrain N-acetylated-alpha-linked acidic dipeptidase
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 233.18, ALogP -1.1, HBA 4, HBD 4, PSA 141, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: YOMSYVFQYBPECD-TYTHOBKFSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against endothelin B receptor rat cerebellar membranes.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 967.14, ALogP 2.39, HBA 9, HBD 12, PSA 326.89, QED 0.02
Compound (SMILES): CC(C)=C1c2ccccc2C=C(N2CCN(C)CC2)c2cc(Cl)ccc21
InChIKey: HYAGQWNRZOZWBC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for Dopamine receptor D2 using [3H]spiperone in rat brain
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.92, ALogP 5.24, HBA 2, HBD 0, PSA 6.48, QED 0.68
Compound (SMILES): O=C(O)c1cc(O)c2cccc(O)c2n1
InChIKey: FBZONXHGGPHHIY-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 205.17, ALogP 1.34, HBA 4, HBD 3, PSA 90.65, QED 0.65
Compound (SMILES): Cn1ccc2ccc3c4[nH]c5c(CCCN[C@H]6CC[C@H](O)CC6)cccc5c4c4c(c3c21)C(=O)NC4=O
InChIKey: SDUWPCYMTHMQAZ-WGSAOQKQSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of MLK-7 kinase
Measurement: IC50 = 9970 nM (pChEMBL 5)
Descriptors: MW 494.6, ALogP 4.68, HBA 5, HBD 4, PSA 99.15, QED 0.21
Compound (SMILES): CCCCCCSc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIKey: WCMFUUAZHBTPNV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against Muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]pirenzepine (Pz) as radioligand.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 297.49, ALogP 3.93, HBA 5, HBD 0, PSA 29.02, QED 0.56
Compound (SMILES): C/C=C(C(=C/C)/c1ccc(O)cc1)\c1ccc(O)cc1
InChIKey: NFDFQCUYFHCNBW-SCGPFSFSSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 266.34, ALogP 4.6, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): CC1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1
InChIKey: UPNUIXSCZBYVBB-PSWPWZSKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Tested for binding affinity towards kappa receptor in presence of [3H]EKC radioligand
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 424.54, ALogP 3.05, HBA 4, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Nc3ccccc32)CC1
InChIKey: VQHITFFJBFOMBG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity was evaluated as inhibition constant for dopamine D-2 receptor
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 292.39, ALogP 3.07, HBA 4, HBD 1, PSA 30.87, QED 0.81
Compound (SMILES): C[C@H](NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OCc1cc2ccccc2o1)c1ccccc1
InChIKey: IVIQHHCTWSXXCT-WENCNXQZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards tachykinin receptor 1 in human IM9 cells.
Measurement: IC50 = 0.5495 nM (pChEMBL 9.260000228881836)
Descriptors: MW 495.58, ALogP 6.02, HBA 4, HBD 3, PSA 96.36, QED 0.25
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
InChIKey: SZVGGXRNUYPZQE-QEUNAIBPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin (pH 7.4)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 654.85, ALogP 2.66, HBA 7, HBD 5, PSA 160.12, QED 0.2
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)N1CCOCC1)C(C)(C)c1ccccc1
InChIKey: QFRBODJINASZPA-WTOCPUKLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin (pH 7.4)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 668.88, ALogP 3.05, HBA 7, HBD 6, PSA 168.91, QED 0.17
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(N/C(S)=N/c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)c1
InChIKey: BNQHZDZAQDLXCJ-PSXMRANNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for the inhibition of Opioid receptor delta 1 binding to guinea pig brain membranes, using 0.2 nM [3H]naltrindole as radioligand
Measurement: Ki = 0.898 nM (pChEMBL 9.050000190734863)
Descriptors: MW 795.75, ALogP 9.14, HBA 7, HBD 4, PSA 135.68, QED 0.05
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H](CN1CCCC1)c1cccc(N/C(S)=N/c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)c1
InChIKey: BNQHZDZAQDLXCJ-BHVANESWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for the inhibition of Opioid receptor delta 1 binding to guinea pig brain membranes, using 0.2 nM [3H]naltrindole as radioligand
Measurement: Ki = 85.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 795.75, ALogP 9.14, HBA 7, HBD 4, PSA 135.68, QED 0.05
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](OCc2cccc3ccccc23)C[C@H]1C(=O)NC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIKey: ZTWLENQVRALUEE-ZRJFKUPHSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 634.77, ALogP 3.29, HBA 6, HBD 4, PSA 154.14, QED 0.28
Compound (SMILES): CCCCCCCc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIKey: KPAXYEXYGTZUBU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]pirenzepine (Pz) as radioligand
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 279.45, ALogP 3.77, HBA 4, HBD 0, PSA 29.02, QED 0.71
Compound (SMILES): COc1cc(-c2ccc(CC3NCCc4cc(O)c(O)cc43)cc2)cc(OC)c1OC
InChIKey: UFPJRJORSDHDFB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for its inhibitory activity against human beta-1 adrenergic receptor (AR)
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 421.49, ALogP 4.22, HBA 6, HBD 3, PSA 80.18, QED 0.52
Compound (SMILES): CCCCCCCSc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIKey: HCDJKWSUHBMNLM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]pirenzepine (Pz) as radioligand
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 311.52, ALogP 4.32, HBA 5, HBD 0, PSA 29.02, QED 0.53
Compound (SMILES): CCCCC(C)Oc1nsnc1C1=CCCN(C)C1.O=C(O)/C=C/C(=O)O
InChIKey: HATFCWMKGPPSFJ-WLHGVMLRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]pirenzepine (Pz) as radioligand
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 281.43, ALogP 3.21, HBA 5, HBD 0, PSA 38.25, QED 0.8
Compound (SMILES): CCCCSc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIKey: PJLUEUBIMKEIAX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]pirenzepine (Pz) as radioligand
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 269.44, ALogP 3.15, HBA 5, HBD 0, PSA 29.02, QED 0.61
Compound (SMILES): COc1ccc(C[C@H](NC(=O)N2CCOCC2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1
InChIKey: FUALOJLLIBPFFU-QEUNAIBPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin (pH 7.4)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 670.85, ALogP 2.32, HBA 8, HBD 6, PSA 178.14, QED 0.16
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCOCC1
InChIKey: BKRGZLNTVJYOPW-GKFQJYPJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin (pH 7.4)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 640.83, ALogP 2.31, HBA 7, HBD 6, PSA 168.91, QED 0.17
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCc1ccccc1)NC(=O)N1CCOCC1
InChIKey: WGCPZAUVBBFSKE-QEUNAIBPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin (pH 7.4)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 654.85, ALogP 2.7, HBA 7, HBD 6, PSA 168.91, QED 0.16
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)/C(=C/c1ccccc1)NC(=O)N1CCOCC1
InChIKey: YDWHNNCMHCFRIL-ZJZJZCOZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin (pH 7.4)
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 638.81, ALogP 2.74, HBA 7, HBD 6, PSA 168.91, QED 0.17
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)/C(=C/c1ccccc1)CC(=O)N1CCOCC1
InChIKey: YJRMSIGIZFUSEF-DIUKSWKISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin (pH 7.4)
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 637.82, ALogP 2.99, HBA 7, HBD 5, PSA 156.88, QED 0.19
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3cc(OCC4NCCc5cc(O)c(O)cc54)ccc3c2)cc1
InChIKey: GDXZPGVRXBBEKQ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for its inhibitory activity against human beta-1 adrenergic receptor (AR) at a concentration of 10000 nm
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 618.76, ALogP 6.02, HBA 7, HBD 6, PSA 149.02, QED 0.08
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3cc(CC4NCCc5cc(O)c(O)cc54)ccc3c2)cc1
InChIKey: ASCKRJRRWMTXJM-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for its inhibitory activity against CHO cells expressing the cloned human Beta-1 adrenergic receptor in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 602.76, ALogP 6.18, HBA 6, HBD 6, PSA 139.79, QED 0.09
Compound (SMILES): Fc1ccc2c(NCCCCCCCNc3c4c(nc5cc(F)ccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: MWRCDYACTUEODY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Concentration that causes 50% inhibition of Butyrylcholinesterase (BChE) using human serum and BW284c51
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 528.69, ALogP 8.29, HBA 4, HBD 2, PSA 49.84, QED 0.2
Compound (SMILES): c1ccc2c(NCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: ZIDVXYDWJIVBSC-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum butyrylcholinesterase using butyrylthiocholine as substrate in presence of AChE inhibitor BW284C51 by spectrophotometric method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 506.74, ALogP 8.41, HBA 4, HBD 2, PSA 49.84, QED 0.2
Compound (SMILES): c1cnc2nc3c(c(NCCCCCCCCNc4c5c(nc6ncccc46)CCCC5)c2c1)CCCC3
InChIKey: WHXABAAQSUQJBY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Concentration that causes 50% inhibition of Butyrylcholinesterase (BChE) using human serum and BW284c51
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 508.71, ALogP 7.2, HBA 6, HBD 2, PSA 75.62, QED 0.21
Compound (SMILES): CC(=O)/C=C/c1ccccc1
InChIKey: BWHOZHOGCMHOBV-BQYQJAHWSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 146.19, ALogP 2.29, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): N=C(N)c1ccc(O)c(OCC(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: NUHWZGMWIJFXIT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.48, ALogP 2.01, HBA 6, HBD 5, PSA 168.59, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)C1CCCN1C(=O)c1ccc(NC(=O)COc2cccc(C(=N)N)c2)cc1
InChIKey: LCSLCHZLVKSPQP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.54, ALogP 2.93, HBA 6, HBD 3, PSA 134.81, QED 0.33
Compound (SMILES): N=C(N)c1cccc(OC(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2Br)c2ccccc2)c1
InChIKey: KAOBTIAENRLCHJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.42, ALogP 4.73, HBA 4, HBD 3, PSA 108.51, QED 0.31
Compound (SMILES): c1ccc(Nc2ncnc3[nH]c4c(c23)CCCC4)cc1
InChIKey: ONNAZAHCACRHEO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine kinase c-Src
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.33, ALogP 3.58, HBA 3, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): N=C(N)c1cccc(OCC(=O)Nc2ccc(C(=O)N3CCCCCC3)cc2)c1
InChIKey: CHZYPZGOCKQSGD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.48, ALogP 3, HBA 4, HBD 3, PSA 108.51, QED 0.52
Compound (SMILES): N=C(N)c1cccc(OCC(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)c1
InChIKey: DWIWLBLXPKNHIR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.42, ALogP 1.46, HBA 5, HBD 3, PSA 117.74, QED 0.52
Compound (SMILES): N=C(N)c1cccc(OCC(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: XTFNPRDJTOXNCC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.48, ALogP 2.3, HBA 5, HBD 4, PSA 148.36, QED 0.34
Compound (SMILES): O=S(=O)(c1ccc(O)nn1)c1cc2ccccc2[nH]1
InChIKey: HXNAGYMCTAINEA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant Aldose reductase in streptozotocin diabetic rat
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 275.29, ALogP 1.5, HBA 5, HBD 2, PSA 95.94, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(O)nn1)c1cc2ccccc2s1
InChIKey: HUXFTBDIUUZFRV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitroy concentration against Aldose reductase incubated at 24 degree C for 15 minutes in pH 7.0
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 292.34, ALogP 2.23, HBA 6, HBD 1, PSA 80.15, QED 0.78
Compound (SMILES): CN1CCC[C@H]1COc1ccccc1
InChIKey: GXHUWYAGVDTPAX-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-cytisine from alpha4beta2-nACHR in rat whole brain
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 191.27, ALogP 2.16, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: JOAHPSVPXZTVEP-YXJHDRRASA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 340.47, ALogP 2.93, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): O=C(OCc1ccccc1)C1=C(Cc2ccccc2)S[C@@H]2CC(=O)N12
InChIKey: QQLMTGWSUOQSDT-GOSISDBHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Compound was tested for its inhibitory effect against Human leukocyte elastase (HLE)
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 351.43, ALogP 3.49, HBA 4, HBD 0, PSA 46.61, QED 0.61
Compound (SMILES): CSc1ccc2ccc3nc(N)nc(O)c3c2c1
InChIKey: QNALDPHARCAOIP-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 257.32, ALogP 2.79, HBA 5, HBD 2, PSA 72.03, QED 0.52
Compound (SMILES): CCCC(C)COc1nsnc1C1=CCCN(C)C1.O=C(O)/C=C/C(=O)O
InChIKey: BYTFFEIXLYTMEF-WLHGVMLRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]pirenzepine (Pz) as radioligand
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 281.43, ALogP 3.07, HBA 5, HBD 0, PSA 38.25, QED 0.8
Compound (SMILES): CCC(C)CCOc1nsnc1C1=CCCN(C)C1.O=C(O)/C=C/C(=O)O
InChIKey: FJMWICTXKAHSOH-WLHGVMLRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]pirenzepine (Pz) as radioligand
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 281.43, ALogP 3.07, HBA 5, HBD 0, PSA 38.25, QED 0.8
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N(C)CCO
InChIKey: DRJKKOJWAZDQPP-VFFRCKCKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin (pH 7.4)
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 628.82, ALogP 1.91, HBA 7, HBD 7, PSA 179.91, QED 0.14
Compound (SMILES): CN1CCN(C(=O)c2ccc(NC(=O)COc3cccc(C(=N)N)c3)cc2)CC1
InChIKey: VLODMPAGVYPFRM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.46, ALogP 1.38, HBA 5, HBD 3, PSA 111.75, QED 0.51
Compound (SMILES): CC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: YIFZKRGUGKLILR-NSCUHMNNSA-N
Target: Islet amyloid polypeptide (SINGLE PROTEIN), Homo sapiens
UniProt: P10997
Assay: Inhibition of islet amyloid polypeptide (unknown origin) aggregation after 24 hrs by thioflavin T based fluorescence assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 178.19, ALogP 1.7, HBA 3, HBD 2, PSA 57.53, QED 0.53
Compound (SMILES): COc1ccc(CN2CCC(CCC(=O)c3ccc4c(c3)CCN4)CC2)cc1
InChIKey: YSZGSTXOLOPIQO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 378.52, ALogP 4.54, HBA 4, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): COc1ccccc1CN1CCC(CCC(=O)c2ccc3c(c2)CCN3)CC1
InChIKey: WYTBKZXENKAXMI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 812 nM (pChEMBL 6.090000152587891)
Descriptors: MW 378.52, ALogP 4.54, HBA 4, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): Cc1cccc2c1CCc1nc(N)nc(O)c1-2
InChIKey: QRUKRIUNFOTWON-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 227.27, ALogP 1.84, HBA 4, HBD 2, PSA 72.03, QED 0.72
Compound (SMILES): Nc1nc(O)c2c(n1)CCc1c(I)cccc1-2
InChIKey: CQGXONHEBMZKJX-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in Candida albicans at 417 uM
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 339.14, ALogP 2.13, HBA 4, HBD 2, PSA 72.03, QED 0.72
Compound (SMILES): CC(C)CCCOc1nsnc1C1=CCCN(C)C1.O=C(O)/C=C\C(=O)O
InChIKey: KVUVVWQFGVSAKA-BTJKTKAUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]pirenzepine (Pz) as radioligand
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 281.43, ALogP 3.07, HBA 5, HBD 0, PSA 38.25, QED 0.75
Compound (SMILES): CCCCCCCOc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIKey: VNGHYKNCRVPJRP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]pirenzepine (Pz) as radioligand
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 295.45, ALogP 3.61, HBA 5, HBD 0, PSA 38.25, QED 0.69
Compound (SMILES): N=C(N)c1cccc(OCC(=O)Nc2ccc(C(=O)N3CCCC3C(=O)O)cc2)c1
InChIKey: JMJFXIKBBLYVJA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.43, ALogP 1.68, HBA 5, HBD 4, PSA 145.81, QED 0.4
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: IERHLVCPSMICTF-XVFCMESISA-N
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13721
Assay: Inhibitory activity evaluated against alpha-2,6-sialyltransferase from rat liver
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 323.2, ALogP -2.45, HBA 9, HBD 5, PSA 177.36, QED 0.37
Compound (SMILES): CCCCCN1CCc2cc(C(=O)CCC3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: GDTZPIJTUNXMBK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 418.63, ALogP 6.11, HBA 3, HBD 0, PSA 23.55, QED 0.34
Compound (SMILES): CN1CCc2cc(C(=O)CCC3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: VUEKQQFQMBNDTO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 362.52, ALogP 4.55, HBA 3, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCC(O)CC1
InChIKey: QWUCPMIROCABIX-QEUNAIBPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin (pH 7.4)
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 654.85, ALogP 2.44, HBA 7, HBD 7, PSA 179.91, QED 0.15
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
InChIKey: BKRGZLNTVJYOPW-STVCLKQXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin (pH 7.4)
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 640.83, ALogP 2.31, HBA 7, HBD 6, PSA 168.91, QED 0.17
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1
InChIKey: BZLKEVBCMKAFEF-QCZWDIFZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin (pH 7.4)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 639.84, ALogP 2.77, HBA 7, HBD 5, PSA 156.88, QED 0.19
Compound (SMILES): c1ccc2c(NCCCCCCCCNc3c4c(nc5ccccc35)CCC4)c3c(nc2c1)CCC3
InChIKey: KBQNIGWBLLTLRQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Concentration that causes 50% inhibition of Acetylcholinesterase (AChE) using rat cortex homogenate and ethopropazine
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 478.68, ALogP 7.63, HBA 4, HBD 2, PSA 49.84, QED 0.22
Compound (SMILES): CC(=O)/C=C/c1ccccc1O
InChIKey: OIKUPYQBJLSNAS-VOTSOKGWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 162.19, ALogP 1.99, HBA 2, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): c1ccc2c(NCCCCCCCNc3c4c(nc5ccccc35)CCC4)c3c(nc2c1)CCC3
InChIKey: CJYZVXNYXSEUCW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Concentration that causes 50% inhibition of Butyrylcholinesterase (BChE) using human serum and BW284c51
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 464.66, ALogP 7.23, HBA 4, HBD 2, PSA 49.84, QED 0.24
Compound (SMILES): COc1c(I)cc(CC2NCCc3nc(N)sc32)cc1I
InChIKey: OIXLSYRKUYDFOB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Percent adenylyl cyclase activation at 10000 nM of compound concentration
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 527.17, ALogP 3.37, HBA 5, HBD 2, PSA 60.17, QED 0.6
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCOCC1
InChIKey: JLXIREFYHQBCCG-STVCLKQXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin (pH 7.4)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 641.81, ALogP 2.74, HBA 8, HBD 5, PSA 166.11, QED 0.2
Compound (SMILES): CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCCC1
InChIKey: ONLSYSOUHYDKMJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards muscarinic m1 receptor
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 347.5, ALogP 3.79, HBA 4, HBD 0, PSA 38.77, QED 0.48
Compound (SMILES): O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCCC1
InChIKey: RQHKZUBCUZVZEF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]NANM binding to sigma receptor obtained from tissue homogenate preparation of fresh whole rat brain minus cerebellum
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 317.43, ALogP 2.76, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): c1ccc2c(NCCCCCCNc3c4c(nc5ccccc35)CCCCC4)c3c(nc2c1)CCCCC3
InChIKey: SDPGWLDAXDUDLE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Concentration that causes 50% inhibition of Butyrylcholinesterase (BChE) using human serum and BW284c51
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 506.74, ALogP 8.41, HBA 4, HBD 2, PSA 49.84, QED 0.18
Compound (SMILES): CCCCCCCCc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIKey: ZKCQNJPGVRIXDI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against Muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]pirenzepine (Pz) as radioligand.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 293.48, ALogP 4.16, HBA 4, HBD 0, PSA 29.02, QED 0.67
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OCC3NCCc4cc(O)c(O)cc43)cc2)cc1
InChIKey: RXIPBLIBGPJHJF-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for its inhibitory activity against CHO cells expressing the cloned human Beta-1 adrenergic receptor in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 568.7, ALogP 4.87, HBA 7, HBD 6, PSA 149.02, QED 0.13
Compound (SMILES): c1ccc2c(NCCCCCCCCNc3c4c(nc5ccccc35)CCCCC4)c3c(nc2c1)CCCCC3
InChIKey: ZCQVAGLFOBYHQJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Concentration that causes 50% inhibition of Butyrylcholinesterase (BChE) using human serum and BW284c51
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 534.79, ALogP 9.19, HBA 4, HBD 2, PSA 49.84, QED 0.15
Compound (SMILES): Cc1ccc(NCCN(C)C)c2c(=O)c3cc(O)ccc3sc12
InChIKey: IJIQUDQBKAXAML-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 328.44, ALogP 3.4, HBA 5, HBD 2, PSA 52.57, QED 0.72
Compound (SMILES): CCN(CC)CCNc1ccc(C)c2sc3ccc(O)cc3c(=O)c12
InChIKey: FOKHGBOYBLIJFC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  19727 nM (pChEMBL 4.704999923706055)
Descriptors: MW 356.49, ALogP 4.18, HBA 5, HBD 2, PSA 52.57, QED 0.65
Compound (SMILES): CCCCCCOc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIKey: ZJOUESNWCLASJP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]pirenzepine (Pz) as radioligand
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 281.42, ALogP 3.22, HBA 5, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): CCCCCCCCOc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIKey: SHZGEKXDAVOJTF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]pirenzepine (Pz) as radioligand
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 309.48, ALogP 4, HBA 5, HBD 0, PSA 38.25, QED 0.65
Compound (SMILES): CCCCCc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIKey: XEFJKAOGCNMJOQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against Muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]pirenzepine (Pz) as radioligand.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 251.4, ALogP 2.99, HBA 4, HBD 0, PSA 29.02, QED 0.75
Compound (SMILES): CCCCCCCCSc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIKey: CIGHXNHKAYSXSY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against Muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]pirenzepine (Pz) as radioligand.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 325.55, ALogP 4.71, HBA 5, HBD 0, PSA 29.02, QED 0.49
Compound (SMILES): c1cnc2nc3c(c(NCCCCCCCNc4c5c(nc6ncccc46)CCCC5)c2c1)CCCC3
InChIKey: CFMNRJWKHXEFOQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Concentration that causes 50% inhibition of Acetylcholinesterase (AChE) using rat cortex homogenate and ethopropazine
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 494.69, ALogP 6.81, HBA 6, HBD 2, PSA 75.62, QED 0.24
Compound (SMILES): CCCCCCOc1nonc1C1=CCCN(C)C1
InChIKey: RPGXBVOTYIZDNY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]pirenzepine (Pz) as radioligand
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 265.36, ALogP 2.75, HBA 5, HBD 0, PSA 51.39, QED 0.71
Compound (SMILES): c1ccc2c(NCCCCCCCNc3c4c(nc5ccccc35)CCCCC4)c3c(nc2c1)CCCCC3
InChIKey: SQIANBUOIQPBJW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Concentration that causes 50% inhibition of Butyrylcholinesterase (BChE) using human serum and BW284c51
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 520.77, ALogP 8.8, HBA 4, HBD 2, PSA 49.84, QED 0.16
Compound (SMILES): CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(O)nc(N)nc21
InChIKey: OVYNGSFVYRPRCG-KQYNXXCUSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition HCV RNA replication
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 297.27, ALogP -1.62, HBA 10, HBD 4, PSA 148.77, QED 0.52
Compound (SMILES): CCN(CC)CCOCCOC(=O)C(C)c1ccccc1
InChIKey: RFIBKIAEGAGNPH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards muscarinic m1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 293.41, ALogP 2.69, HBA 4, HBD 0, PSA 38.77, QED 0.49
Compound (SMILES): CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CC1
InChIKey: JEGFGHFALZOCIB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards muscarinic m1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 305.42, ALogP 2.62, HBA 4, HBD 0, PSA 38.77, QED 0.49
Compound (SMILES): Cc1cc2nc(N)nc(O)c2c2cc(Cl)ccc12
InChIKey: NDZXLRIRKARKDS-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 259.7, ALogP 3.03, HBA 4, HBD 2, PSA 72.03, QED 0.61
Compound (SMILES): Nc1nc(O)c2c(ccc3ccc(Cl)cc32)n1
InChIKey: PLRVFYBEWPHSDO-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition against thymidylate synthase (TS) in calf thymus
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 245.67, ALogP 2.72, HBA 4, HBD 2, PSA 72.03, QED 0.6
Compound (SMILES): CCc1ccc2ccc3nc(N)nc(O)c3c2c1
InChIKey: CXATXNKZINHFEL-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 239.28, ALogP 2.63, HBA 4, HBD 2, PSA 72.03, QED 0.64
Compound (SMILES): Cc1ccccc1-c1ccc2c(C)cc(Oc3ccc(C(=N)N)cc3)nc2c1
InChIKey: OWDGVMVOOYZAGC-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 367.45, ALogP 5.6, HBA 3, HBD 2, PSA 71.99, QED 0.36
Compound (SMILES): O=C(NNc1ccccc1)C(=O)c1c[nH]c2ccccc12
InChIKey: MEGFWOULWCPKJU-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.3, ALogP 2.49, HBA 3, HBD 3, PSA 73.99, QED 0.39
Compound (SMILES): CCN(CC)CCOCCOCC1(c2ccccc2)CCCC1
InChIKey: SRADGLKKIKVDBB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards muscarinic m1 receptor
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 319.49, ALogP 3.87, HBA 3, HBD 0, PSA 21.7, QED 0.58
Compound (SMILES): CCCCCSc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIKey: HOOKMYINPDKWLD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against Muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]pirenzepine (Pz) as radioligand.
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 283.47, ALogP 3.54, HBA 5, HBD 0, PSA 29.02, QED 0.59
Compound (SMILES): CCCc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIKey: NZALQJREOWNARH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against Muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]pirenzepine (Pz) as radioligand.
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 223.34, ALogP 2.21, HBA 4, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): Nc1nc(O)c2c(ccc3cc(Cl)c(Cl)cc32)n1
InChIKey: ZUTQVTRUOBZVPW-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 280.11, ALogP 3.38, HBA 4, HBD 2, PSA 72.03, QED 0.62
Compound (SMILES): Nc1nc(O)c2c(n1)CCc1c(F)cccc1-2
InChIKey: WDRYQUPBVPHOOT-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 231.23, ALogP 1.67, HBA 4, HBD 2, PSA 72.03, QED 0.72
Compound (SMILES): Nc1nc(O)c2c(n1)CCc1ccc(Br)cc1-2
InChIKey: JJPNUYHDMXFJIO-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 292.14, ALogP 2.29, HBA 4, HBD 2, PSA 72.03, QED 0.78
Compound (SMILES): Nc1nc(O)c2c(n1)CCc1ccccc1-2
InChIKey: VXKOVZZJDGUSEF-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 213.24, ALogP 1.53, HBA 4, HBD 2, PSA 72.03, QED 0.7
Compound (SMILES): Nc1nc(O)c2c(ccc3ccc(I)cc32)n1
InChIKey: MIISFGLDHJRHGS-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 337.12, ALogP 2.68, HBA 4, HBD 2, PSA 72.03, QED 0.49
Compound (SMILES): C=Cc1ccc2ccc3nc(N)nc(O)c3c2c1
InChIKey: LCNYCXOULVZWQU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 237.26, ALogP 2.71, HBA 4, HBD 2, PSA 72.03, QED 0.64
Compound (SMILES): CC(C)(C)c1cc(C2=Cc3ccc(C(=O)O)cc3OC2)cc(C(C)(C)C)c1O
InChIKey: IHDQGGJODTUKOF-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity towards Retinoic acid receptor beta
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 380.48, ALogP 5.62, HBA 3, HBD 2, PSA 66.76, QED 0.71
Compound (SMILES): CCSc1ccc2ccc3nc(N)nc(O)c3c2c1
InChIKey: PJSBCIHMLNHQOJ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 271.35, ALogP 3.18, HBA 5, HBD 2, PSA 72.03, QED 0.55
Compound (SMILES): Nc1nc(O)c2c(ccc3ccc(F)cc32)n1
InChIKey: PAISEIMJHSEYSH-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 229.21, ALogP 2.21, HBA 4, HBD 2, PSA 72.03, QED 0.58
Compound (SMILES): COc1ccc(C(=O)c2ccccc2)cc1C(C)C(=O)O
InChIKey: PVGMTSZPGWKSKV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required for 50% inhibition against Prostaglandin G/H synthase 1 from human
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 284.31, ALogP 3.11, HBA 3, HBD 1, PSA 63.6, QED 0.86
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(OCC4NCCc5cc(O)c(O)cc54)cc3)cc2)cc1
InChIKey: PBDUGJXIYQGSPE-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for its inhibitory activity against human beta-1 adrenergic receptor (AR)
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 644.79, ALogP 6.53, HBA 7, HBD 6, PSA 149.02, QED 0.07
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(CC4NCCc5cc(O)c(O)cc54)cc3)cc2)cc1
InChIKey: GNEIFZWDMCOTFS-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for its inhibitory activity against human beta-1 adrenergic receptor (AR)
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 628.79, ALogP 6.7, HBA 6, HBD 6, PSA 139.79, QED 0.08
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(-c3cccc(CC4NCCc5cc(O)c(O)cc54)c3)cc2)cc1
InChIKey: QWPHHLLRPMQBBN-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for its inhibitory activity against human beta-1 adrenergic receptor (AR)
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 628.79, ALogP 6.7, HBA 6, HBD 6, PSA 139.79, QED 0.08
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3cccc(CC4NCCc5cc(O)c(O)cc54)c3)c2)cc1
InChIKey: DHZKKUFSEKSPHA-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for its inhibitory activity against human beta-1 adrenergic receptor (AR)
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 628.79, ALogP 6.7, HBA 6, HBD 6, PSA 139.79, QED 0.08
Compound (SMILES): C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1
InChIKey: DKYWVDODHFEZIM-NSHDSACASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 254.29, ALogP 3.11, HBA 2, HBD 1, PSA 54.37, QED 0.85
Compound (SMILES): COc1ccc(CNC(=O)C(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)cc1
InChIKey: SNEWVMXJSABDSK-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23576
Assay: Displacement of [3H]flumazenil from rat GABA-A alpha-2-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1645 nM (pChEMBL 5.78000020980835)
Descriptors: MW 353.33, ALogP 2.58, HBA 5, HBD 2, PSA 114.33, QED 0.31
Compound (SMILES): O=C(NCc1ccccc1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: JYXHNHBKWZQGLB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Bos taurus
UniProt: P30535
Assay: Binding affinity to bovine brain membrane BzR assessed as inhibition constant
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 323.31, ALogP 2.58, HBA 4, HBD 2, PSA 105.1, QED 0.33