lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: NZCRJKRKKOLAOJ-XRCRFVBUSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 785.89, ALogP 6.16, HBA 13, HBD 5, PSA 198.38, QED 0.11
Compound (SMILES): O=C1CCCN1C1CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: OAUXHFPOFOZZLZ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant human LTA4H expressed in Sf9 cells using LTA4 as substrate incubated for 10 mins prior to substrate addition measured after 10 to 30 mins by enzyme immunoassay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 437.57, ALogP 4.55, HBA 6, HBD 0, PSA 54.9, QED 0.54
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3ccc([N+](=O)[O-])cn3)C[C@@H]21
InChIKey: FKRMMWVMZKHKIJ-MXJLERKLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 13050 nM (pChEMBL 4.880000114440918)
Descriptors: MW 374.38, ALogP 0.48, HBA 7, HBD 1, PSA 115.4, QED 0.59
Compound (SMILES): C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(\O)[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1
InChIKey: PGHMRUGBZOYCAA-ADZNBVRBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 709.02, ALogP 7.8, HBA 8, HBD 5, PSA 153.75, QED 0.04
Compound (SMILES): CCCc1nc2c(N)nc3ccccc3c2s1
InChIKey: NFYMGJSUKCDVJR-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity in TLR8 (unknown origin) expressed in HEK293 cells assessed as induction of NF-kappa activation
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 243.33, ALogP 3.38, HBA 4, HBD 1, PSA 51.8, QED 0.75
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3ccc(C(F)(F)F)cn3)C[C@@H]21
InChIKey: NWOVIJPASPWBSP-CKENWRIRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 397.38, ALogP 1.59, HBA 5, HBD 1, PSA 72.26, QED 0.78
Compound (SMILES): N#Cc1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)nc1
InChIKey: CHHIZIRVLVBGFB-YUYGLALOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 354.39, ALogP 0.44, HBA 6, HBD 1, PSA 96.05, QED 0.84
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3ncccc3[N+](=O)[O-])C[C@@H]21
InChIKey: MOTWXMLKPRYXNR-VGBQHSPPSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 374.38, ALogP 0.48, HBA 7, HBD 1, PSA 115.4, QED 0.59
Compound (SMILES): N#Cc1cccnc1N1C[C@@H]2[C@H](C1)[C@H]2NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: AEXGTOIVMLLERR-NBFUAULTSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 354.39, ALogP 0.44, HBA 6, HBD 1, PSA 96.05, QED 0.84
Compound (SMILES): N#Cc1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2CC(F)(F)C[C@H]2C#N)nc1
InChIKey: UVFFUNUQBNLABG-SZOQZIPDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 372.38, ALogP 0.74, HBA 6, HBD 1, PSA 96.05, QED 0.84
Compound (SMILES): NC(=O)C1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: MPIXODNJTUZDGF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of dofetilide binding to human ERG by patch clamp assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 367.47, ALogP 3.79, HBA 5, HBD 1, PSA 68.45, QED 0.74
Compound (SMILES): O=C(CO)NC1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: IJHSPFFWIXGDBB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of dofetilide binding to human ERG by patch clamp assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 397.5, ALogP 3.16, HBA 6, HBD 2, PSA 74.69, QED 0.67
Compound (SMILES): O=C(O)C1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: BUZBVOKDNAZIIM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of dofetilide binding to human ERG by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.46, ALogP 4.39, HBA 5, HBD 1, PSA 62.66, QED 0.72
Compound (SMILES): CN(Cc1ccc(C(=O)O)cc1)CC1CCCCN1CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: JIPOFIWAMSCXGA-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by whole blood assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 487.6, ALogP 5.1, HBA 5, HBD 2, PSA 82.11, QED 0.41
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: RBIXVHPHNGXTCI-QJTYZATASA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of B2 receptor (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1282.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: SLZIZIJTGAYEKK-CIJSCKBQSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Binding affinity to human GalR1
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 3210.57
Compound (SMILES): Cc1ccc2[nH]cc(C(=O)Nc3ccc(Oc4cccnc4C)nc3)c2c1
InChIKey: ICOOFOPJNLACRM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.4, ALogP 4.62, HBA 4, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): COc1ccc2[nH]cc(C(=O)Nc3ccc(Oc4cccnc4C)nc3)c2c1
InChIKey: BOLGHGNEFZUVST-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.4, ALogP 4.32, HBA 5, HBD 2, PSA 89.13, QED 0.54
Compound (SMILES): Cc1ccc2c(C(=O)Nc3ccc(Oc4cccnc4C)nc3)c[nH]c2c1
InChIKey: IVCPUOLRERPDSF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.4, ALogP 4.62, HBA 4, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): CN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)C1CCN(Cc2ccc(C(=O)O)cc2)C1
InChIKey: HOCMQHWZEDLVLB-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by whole blood assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 459.55, ALogP 4.32, HBA 5, HBD 2, PSA 82.11, QED 0.5
Compound (SMILES): COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC.Cl.Cl.Cl.Cl
InChIKey: CDKGGOUDHGSFAF-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 67455.5 nM (pChEMBL 4.170000076293945)
Descriptors: MW 582.92, ALogP 7.22, HBA 6, HBD 4, PSA 66.58, QED 0.08
Compound (SMILES): O=C(CCCOc1ccc(Cl)cc1Cl)N/N=C/c1ccccc1O
InChIKey: INTXPLVFGPOGKD-RGVLZGJSSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.23, ALogP 4.01, HBA 4, HBD 2, PSA 70.92, QED 0.44
Compound (SMILES): N#Cc1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: YHODYDUROZNEBI-VNDHCKRVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 353.4, ALogP 1.05, HBA 5, HBD 1, PSA 83.16, QED 0.87
Compound (SMILES): N#Cc1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)c(F)c1
InChIKey: NWHZLDQPCBMVMD-LADRPBIPSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PPCE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.39, ALogP 1.18, HBA 5, HBD 1, PSA 83.16, QED 0.86
Compound (SMILES): N#Cc1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1F
InChIKey: HOVWFESTSSWCQZ-VHWJNRFISA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PPCE
Measurement: IC50 = 9940 nM (pChEMBL 5)
Descriptors: MW 371.39, ALogP 1.18, HBA 5, HBD 1, PSA 83.16, QED 0.86
Compound (SMILES): O=C(Nc1ccc(Oc2cccnc2Cl)nc1)c1c[nH]c2ccccc12
InChIKey: SMRGPXRMTZVWME-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human cloned 5HT2A receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 364.79, ALogP 4.66, HBA 4, HBD 2, PSA 79.9, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Oc2cccnc2)nc1)c1c[nH]c2ccccc12
InChIKey: BVEOZKOLIKNPKQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.35, ALogP 4, HBA 4, HBD 2, PSA 79.9, QED 0.59
Compound (SMILES): N#Cc1c(F)cc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1F
InChIKey: DMEMEVKGKFAOHJ-KHCSQCDSSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 389.38, ALogP 1.32, HBA 5, HBD 1, PSA 83.16, QED 0.84
Compound (SMILES): N#Cc1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)c(Cl)c1
InChIKey: YJMLPSBGVRXCPM-LADRPBIPSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 387.85, ALogP 1.7, HBA 5, HBD 1, PSA 83.16, QED 0.85
Compound (SMILES): N#Cc1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1Cl
InChIKey: XQCDOEXVSJZTAR-VHWJNRFISA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 387.85, ALogP 1.7, HBA 5, HBD 1, PSA 83.16, QED 0.85
Compound (SMILES): N#Cc1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)c(C(F)(F)F)c1
InChIKey: WBCJLZYNWBZUOD-LADRPBIPSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PPCE
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 421.4, ALogP 2.06, HBA 5, HBD 1, PSA 83.16, QED 0.75
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIKey: PTOAARAWEBMLNO-KVQBGUIXSA-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 285.69, ALogP -0.3, HBA 8, HBD 3, PSA 119.31, QED 0.65
Compound (SMILES): CC(=O)c1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: PKVNQQPGIAQMEH-AACLIANESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 370.43, ALogP 1.38, HBA 5, HBD 1, PSA 76.44, QED 0.79
Compound (SMILES): CCOC(=O)c1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: KTNUSPOEGQOANN-AACLIANESA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PPCE
Measurement: IC50 = 62200 nM (pChEMBL 4.210000038146973)
Descriptors: MW 400.45, ALogP 1.35, HBA 6, HBD 1, PSA 85.67, QED 0.73
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3ccc(C(N)=O)cc3)C[C@@H]21
InChIKey: UYQNNFAASIIDEZ-KISBBLTOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PPCE
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 371.42, ALogP 0.27, HBA 5, HBD 2, PSA 102.46, QED 0.77
Compound (SMILES): CC1(C)C(=O)N(c2ccccc2Cl)C(=O)c2ccccc21
InChIKey: ZUWUBMKCDVTZBY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 299.76, ALogP 3.8, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): Cc1ccc(N2C(=O)c3ccccc3C(C)(C)C2=O)cc1
InChIKey: VMTIXWPLQVGINM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 279.34, ALogP 3.46, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): C[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O
InChIKey: MLIWWOXSMXQECL-ZGUVBZSNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to adenosine A1 receptor in rat brain membranes by measuring displacement of specific [3H]PIA as radioligand.
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 281.27, ALogP -1.59, HBA 9, HBD 4, PSA 139.54, QED 0.52
Compound (SMILES): CC(C)C[C@H](NP(=O)(O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ZPHBZEQOLSRPAK-XLCYBJAPSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Bos taurus
UniProt: P42891
Assay: Inhibition of Endothelin-converting enzyme (ECE) from microsomal fractions of bovine cultured endothelial cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 543.51, ALogP 0.23, HBA 8, HBD 8, PSA 210.67, QED 0.18
Compound (SMILES): N#Cc1ccccc1N1C[C@@H]2[C@H](C1)[C@H]2NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: RDCOILYSFOFPMK-XHWCBRGXSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PPCE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.4, ALogP 1.05, HBA 5, HBD 1, PSA 83.16, QED 0.87
Compound (SMILES): N#Cc1c(Cl)cccc1N1C[C@@H]2[C@H](C1)[C@H]2NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: XKINFADDUXLVQO-NEYKFGMSSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 387.85, ALogP 1.7, HBA 5, HBD 1, PSA 83.16, QED 0.85
Compound (SMILES): CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1
InChIKey: BAZVSMNPJJMILC-UHFFFAOYSA-N
Target: Cytochrome P450 14alpha-demethylase (SINGLE PROTEIN), Penicillium digitatum
UniProt: A1XG20
Assay: Binding affinity to Penicillium digitatum CYP51 expressed in Escherichia coli BL21 (DE3) cells by binding spectrum method
Measurement: Kd = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 295.77, ALogP 2.92, HBA 5, HBD 1, PSA 60.17, QED 0.94
Compound (SMILES): O=c1onc2n1-c1cc(Br)ccc1OC2
InChIKey: MUDRLQRJCGJJTB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 269.05, ALogP 1.48, HBA 5, HBD 0, PSA 57.26, QED 0.73
Compound (SMILES): S=C(Nc1ccccc1)Nc1nc2ccccc2n1CCOc1ccc(Cl)cc1
InChIKey: XCZBGURMWBBFQN-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 422.94, ALogP 5.58, HBA 4, HBD 2, PSA 51.11, QED 0.4
Compound (SMILES): N#Cc1c(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cccc1C(F)(F)F
InChIKey: RTTZWLYGYUQZCZ-NEYKFGMSSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 421.4, ALogP 2.06, HBA 5, HBD 1, PSA 83.16, QED 0.75
Compound (SMILES): N#Cc1cccc(F)c1N1C[C@@H]2[C@H](C1)[C@H]2NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: CLPMLRHDUWYGIQ-YUYGLALOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PPCE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.39, ALogP 1.18, HBA 5, HBD 1, PSA 83.16, QED 0.86
Compound (SMILES): N#Cc1c(F)cccc1N1C[C@@H]2[C@H](C1)[C@H]2NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: HZASUXUBHSYMSK-NEYKFGMSSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PPCE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.39, ALogP 1.18, HBA 5, HBD 1, PSA 83.16, QED 0.86
Compound (SMILES): N#Cc1cc(C(F)(F)F)ccc1N1C[C@@H]2[C@H](C1)[C@H]2NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: ZIQRUXFNSZAJGP-XHWCBRGXSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 421.4, ALogP 2.06, HBA 5, HBD 1, PSA 83.16, QED 0.75
Compound (SMILES): N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O
InChIKey: UQTZMGFTRHFAAM-ZETCQYMHSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 307.09, ALogP 0.95, HBA 3, HBD 3, PSA 83.55, QED 0.73
Compound (SMILES): N#Cc1cc(F)ccc1N1C[C@@H]2[C@H](C1)[C@H]2NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: QSMGSHRTJIIOPE-XHWCBRGXSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 371.39, ALogP 1.18, HBA 5, HBD 1, PSA 83.16, QED 0.86
Compound (SMILES): N#Cc1c(F)cc(F)cc1N1C[C@@H]2[C@H](C1)[C@H]2NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: OOUJXBPKJBAPMD-NEYKFGMSSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PPCE
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 389.38, ALogP 1.32, HBA 5, HBD 1, PSA 83.16, QED 0.84
Compound (SMILES): N#Cc1cc(F)cc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)c1
InChIKey: YFKTXNNRNCXKQC-VNDHCKRVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 371.39, ALogP 1.18, HBA 5, HBD 1, PSA 83.16, QED 0.86
Compound (SMILES): O=C1C(O)=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21
InChIKey: KUCQYCKVKVOKAY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 366.84, ALogP 5.51, HBA 3, HBD 1, PSA 54.37, QED 0.76
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3ncccn3)C[C@@H]21
InChIKey: NXGCDTBNUXWSGM-XOBFJNJYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.37, ALogP -0.04, HBA 6, HBD 1, PSA 85.15, QED 0.83
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@@H]21
InChIKey: CCAHGNFSCCVYCY-QHUBEEEXSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PPCE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.36, ALogP 0.98, HBA 6, HBD 1, PSA 85.15, QED 0.76
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3nccs3)C[C@@H]21
InChIKey: JGKLCLPAWVWMML-ZXPJVPCYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PPCE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.41, ALogP 0.63, HBA 6, HBD 1, PSA 72.26, QED 0.87
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3cnc4ccccc4n3)C[C@@H]21
InChIKey: KFFWURJBCLXNDL-AUQLDDPISA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 7810 nM (pChEMBL 5.110000133514404)
Descriptors: MW 380.43, ALogP 1.12, HBA 6, HBD 1, PSA 85.15, QED 0.86
Compound (SMILES): N#C/N=C1\SCCN1Cc1ccc(Cl)nc1
InChIKey: HOKKPVIRMVDYPB-UVTDQMKNSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Gallus gallus
UniProt: P09482
Assay: Binding affinity to recombinant Gallus gallus (chicken) alpha4beta2 nicotinic acetylcholine receptor assessed as [3H]NIC binding by radioligand binding assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 252.73, ALogP 2.12, HBA 4, HBD 0, PSA 52.28, QED 0.6
Compound (SMILES): N[C@@H](C[C@@H](CCC(=O)NCc1ccccc1)C(=O)O)C(=O)O
InChIKey: HMSFZCZUJKRFNW-NEPJUHHUSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR5
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 308.33, ALogP 0.59, HBA 4, HBD 4, PSA 129.72, QED 0.53
Compound (SMILES): N[C@@H](C[C@@H](CCC(=O)NCC(c1ccccc1)c1ccccc1)C(=O)O)C(=O)O
InChIKey: SMSXKPZTNBOCFF-MJGOQNOKSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of [3H]D-Asp uptake at human EAAT2 in HEK293 cells
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 398.46, ALogP 2.22, HBA 4, HBD 4, PSA 129.72, QED 0.46
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccccc1
InChIKey: VFOAAIIORKZVIH-MDWZMJQESA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/ES assessed as inhibition of native malate dehydrogenase treated after denatured malate dehydrogenase completely refold in presence of NfsB nitroreductase
Measurement: IC50 > 56000 nM (pChEMBL 4.251999855041504)
Descriptors: MW 259.22, ALogP 1.95, HBA 5, HBD 1, PSA 97.74, QED 0.52
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1
InChIKey: LYPPZYXXXNFNMF-RIYZIHGNSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/ES assessed as inhibition of native malate dehydrogenase treated after denatured malate dehydrogenase completely refold in presence of NfsB nitroreductase
Measurement: IC50 > 56000 nM (pChEMBL 4.251999855041504)
Descriptors: MW 289.25, ALogP 1.96, HBA 6, HBD 1, PSA 106.97, QED 0.51
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCCC3)cc2)CC1
InChIKey: SZVFURKQYHRIBV-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07154
Assay: Inhibition of rat cathepsin L by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.62, ALogP 4.52, HBA 7, HBD 0, PSA 87.28, QED 0.49
Compound (SMILES): COC(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: IPTIKQIFOOZKAT-RITPCOANSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR6
Measurement: Ki = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 233.22, ALogP -0.56, HBA 5, HBD 3, PSA 126.92, QED 0.5
Compound (SMILES): N[C@@H](C[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIKey: YSWVADAJIFHTLV-UHNVWZDZSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Agonist activity at rat mGlu2 receptor expressed in HEK293 cells assessed as IP1 accumulation by IP-One functional assay
Measurement: EC50 = 34180 nM (pChEMBL 4.46999979019165)
Descriptors: MW 219.19, ALogP -0.65, HBA 4, HBD 4, PSA 137.92, QED 0.45
Compound (SMILES): NC(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: BFKOJIBMYJQCOV-UHNVWZDZSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR6
Measurement: Ki = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 218.21, ALogP -1.25, HBA 4, HBD 4, PSA 143.71, QED 0.42
Compound (SMILES): CNC(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: NIJAFEMYFNBSBE-RITPCOANSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR6
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 232.24, ALogP -0.98, HBA 4, HBD 4, PSA 129.72, QED 0.45
Compound (SMILES): CCNC(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: ZSSSYSCTVWUGPI-RQJHMYQMSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR6
Measurement: Ki = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 246.26, ALogP -0.59, HBA 4, HBD 4, PSA 129.72, QED 0.45
Compound (SMILES): CN(C)c1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1
InChIKey: WKRHMPKJMUUEFO-OQLLNIDSSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/ES assessed as inhibition of native malate dehydrogenase treated after denatured malate dehydrogenase completely refold in presence of NfsB nitroreductase
Measurement: IC50 > 56000 nM (pChEMBL 4.251999855041504)
Descriptors: MW 302.29, ALogP 2.02, HBA 6, HBD 1, PSA 100.98, QED 0.52
Compound (SMILES): O=c1oc2cc(O)ccc2s1
InChIKey: SLYPOVJCSQHITR-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 168.17, ALogP 1.56, HBA 4, HBD 1, PSA 50.44, QED 0.65
Compound (SMILES): C/C(=C\C=C\[C@@H](C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: VZFRNCSOCOPNDB-JIUSADRUSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR6
Measurement: Ki = 6.04 nM (pChEMBL 8.220000267028809)
Descriptors: MW 311.33, ALogP 0.97, HBA 4, HBD 4, PSA 123.93, QED 0.52
Compound (SMILES): CCN(CC)CCCOC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: FPUKGJMTLUQGFZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at muscarinic M2 receptor (unknown origin) by PDSP assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 356.49, ALogP 5.16, HBA 4, HBD 0, PSA 32.78, QED 0.67
Compound (SMILES): O=C(OCCN1CCCC1)N1c2ccccc2Sc2ccccc21
InChIKey: CJGNMVAAMQAWEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at serotonin 5HT7 receptor (unknown origin) by PDSP assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 340.45, ALogP 4.52, HBA 4, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): CN(C)Cc1cc(NS(C)(=O)=O)ccc1Oc1ccc(C(F)(F)F)cc1
InChIKey: FCXKPNHKJPFYSO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 388.41, ALogP 3.93, HBA 4, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): CN1CC[C@H](N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@@]2(CO)c2ccccc2)[C@H](F)C1
InChIKey: MYBGWENAVMIGMM-GIFXNVAJSA-N
Target: Kinesin-like protein KIF3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y496
Assay: Inhibition of cloned human Kif3A
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 459.51, ALogP 3.65, HBA 3, HBD 1, PSA 47.02, QED 0.76
Compound (SMILES): Cn1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1C(=O)N1CCCC1
InChIKey: LNZJMMAGCBQXBS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to bicalutamide-resistant Androgen receptor T878A mutant (unknown origin)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 404.47, ALogP 4.51, HBA 5, HBD 0, PSA 71.62, QED 0.45
Compound (SMILES): CN(C)CCOC(c1ccccc1)c1ccccc1.Cl
InChIKey: PCHPORCSPXIHLZ-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 255.36, ALogP 3.35, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCN(C)CC2)c1
InChIKey: PFQSNLMKOAZFJQ-QGZVFWFLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11betaHSD1
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 500.56, ALogP 3.5, HBA 5, HBD 0, PSA 47.1, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1
InChIKey: LJGPYHAVJULZAE-RIYZIHGNSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 289.32, ALogP 2.73, HBA 5, HBD 1, PSA 84.6, QED 0.53
Compound (SMILES): Cc1cc(N2CCC(N3CCOCC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: ANBSWCCVJMJABF-AREMUKBSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 20 mins by BFC fluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 563.1, ALogP 4.33, HBA 7, HBD 4, PSA 109.51, QED 0.27
Compound (SMILES): CCCCC(=O)Oc1cccc2c1-c1cc(OC)cc3c1[C@@H](C2)N(C)CC3
InChIKey: NMUGDOOOAXACRK-LJQANCHMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in rat forebrain
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 365.47, ALogP 4.54, HBA 4, HBD 0, PSA 38.77, QED 0.58
Compound (SMILES): CCc1cnn(O)c1C(N)C(=O)O
InChIKey: ACNJBWIHIDXZIR-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Activity at rat NR1/NR2D receptor expressed in Xenopus oocytes assessed as effect on glutamate-induced current by two voltage clamp electrophysiology
Measurement: EC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 185.18, ALogP -0.23, HBA 5, HBD 3, PSA 101.37, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCC(O)C2)c1
InChIKey: UYNLBQQMXURQEN-NNJIEVJOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11betaHSD1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 487.52, ALogP 3.31, HBA 5, HBD 1, PSA 64.09, QED 0.67
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: WAYPCKDSUVRAAV-XYMQPAMNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Activity at mu opioid receptor in Wistar rat brain assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 624.74, ALogP 1.97, HBA 6, HBD 7, PSA 192.43, QED 0.12
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: WAYPCKDSUVRAAV-ZZPXSOBZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Activity at mu opioid receptor in Wistar rat brain assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 4148 nM (pChEMBL 5.380000114440918)
Descriptors: MW 624.74, ALogP 1.97, HBA 6, HBD 7, PSA 192.43, QED 0.12
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: WAYPCKDSUVRAAV-GJIXZQFMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Activity at mu opioid receptor in Wistar rat brain assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 624.74, ALogP 1.97, HBA 6, HBD 7, PSA 192.43, QED 0.12
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZYJDFOJIXLVUKV-ZCCUTQAASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Activity at mu opioid receptor in Wistar rat brain assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 2082 nM (pChEMBL 5.679999828338623)
Descriptors: MW 585.71, ALogP 1.49, HBA 6, HBD 6, PSA 176.64, QED 0.18
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZWSMYALLYGLVNZ-MYOTWTRRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Activity at mu opioid receptor in Wistar rat brain assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 1834 nM (pChEMBL 5.739999771118164)
Descriptors: MW 599.73, ALogP 1.88, HBA 6, HBD 6, PSA 176.64, QED 0.17
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(-n2cncn2)c1
InChIKey: ALJLAOVBUJZEDK-CQSZACIVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11betaHSD1
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 469.46, ALogP 3.32, HBA 6, HBD 0, PSA 71.33, QED 0.55
Compound (SMILES): CC(Oc1ccccc1/C=N/O)C1=NCCN1
InChIKey: JDVBCCBWSXJBJH-OVCLIPMQSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human recombinant adrenergic alpha2A receptor expressed in CHO cells assessed as stimulation of extracellular acidification
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 233.27, ALogP 1.26, HBA 5, HBD 2, PSA 66.21, QED 0.47
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(OC(C)(C)C(=O)O)c1
InChIKey: OHGJDYIYXOTBRB-CQSZACIVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11betaHSD1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 504.5, ALogP 3.99, HBA 5, HBD 1, PSA 87.15, QED 0.6
Compound (SMILES): C=C(C)C(O)CC/C(C)=C/Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O
InChIKey: NCHZAFAGBAEJJJ-BAYITLGHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Brevig Mission/1/1918 H1N1) (Influenza Avirus (strain A/South Carolina/1/1918 H1N1))
UniProt: Q9IGQ6
Assay: Inhibition of Influenza A virus (A/Brevig Mission/1/1918(H1N1)) recombinant neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid sodium salt hydrate solution substrate by ELISA
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 408.49, ALogP 4.91, HBA 5, HBD 4, PSA 97.99, QED 0.27
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O
InChIKey: LRSMBOSQWGHYCW-MDGZPELGSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 88400 nM (pChEMBL 4.050000190734863)
Descriptors: MW 392.5, ALogP 5.93, HBA 4, HBD 3, PSA 77.76, QED 0.3
Compound (SMILES): CO/N=C/c1ccccc1OC(C)C1=NCCN1
InChIKey: YTQHOBJMFUQZEK-CXUHLZMHSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human recombinant adrenergic Alpha-2C receptor expressed in CHO cells assessed as stimulation of extracellular acidification
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 247.3, ALogP 1.44, HBA 5, HBD 1, PSA 55.21, QED 0.63
Compound (SMILES): CCO/N=C/c1ccccc1OC(C)C1=NCCN1
InChIKey: BVWLLEDYRCHASI-LICLKQGHSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human recombinant adrenergic Alpha-2C receptor expressed in CHO cells assessed as stimulation of extracellular acidification
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 261.32, ALogP 1.83, HBA 5, HBD 1, PSA 55.21, QED 0.63
Compound (SMILES): CC(Oc1ccccc1/C=N/OCc1ccccc1)C1=NCCN1
InChIKey: KUWSYGHOSHDWCB-LPYMAVHISA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cells
Measurement: EC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 323.4, ALogP 3.01, HBA 5, HBD 1, PSA 55.21, QED 0.63
Compound (SMILES): C=CCc1ccccc1OC(C)C1=NCCN1
InChIKey: MNMDMCKHXVHLAW-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human recombinant adrenergic Alpha-2C receptor expressed in CHO cells assessed as stimulation of extracellular acidification
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 230.31, ALogP 2.18, HBA 3, HBD 1, PSA 33.62, QED 0.79
Compound (SMILES): CC(Oc1ccccc1C1CCCC1)C1=NCCN1
InChIKey: WIQCERUTOBWUOL-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human recombinant adrenergic alpha2A receptor expressed in CHO cells assessed as stimulation of extracellular acidification
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 258.36, ALogP 3.11, HBA 3, HBD 1, PSA 33.62, QED 0.9
Compound (SMILES): CC(Oc1ccccc1C1CCCCC1)C1=NCCN1
InChIKey: RIMQFOFQYZBTDB-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human recombinant adrenergic alpha2A receptor expressed in CHO cells assessed as stimulation of extracellular acidification
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 272.39, ALogP 3.5, HBA 3, HBD 1, PSA 33.62, QED 0.91
Compound (SMILES): c1ccc(-c2ccccc2OC(C2=NCCN2)c2ccccc2)cc1
InChIKey: XXOSLSPHUHLICG-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human recombinant adrenergic alpha2A receptor expressed in CHO cells assessed as stimulation of extracellular acidification
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 328.42, ALogP 4.48, HBA 3, HBD 1, PSA 33.62, QED 0.75
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O
InChIKey: PMXMIIMHBWHSKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.49, ALogP 3.08, HBA 7, HBD 1, PSA 84.39, QED 0.69
Compound (SMILES): COc1cc(O)c(CC=C(C)C)c2c1C(=O)CC(c1ccc(O)cc1)O2
InChIKey: YKGCBLWILMDSAV-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human PKC alpha assessed as inhibition of [33P] incorporation into substrate after 60 mins by scintillation counting
Measurement: IC50 = 45300 nM (pChEMBL 4.340000152587891)
Descriptors: MW 354.4, ALogP 4.32, HBA 5, HBD 2, PSA 75.99, QED 0.8
Compound (SMILES): Cc1cccc(-c2[nH]c(Cc3cccc(C(N)=O)c3)nc2-c2ccc3nccnc3c2)n1
InChIKey: RYKSGWSKILPDDY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 420.48, ALogP 4.08, HBA 5, HBD 2, PSA 110.44, QED 0.45
Compound (SMILES): CC(=O)O[C@@H]1C[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)[C@H](OC(C)=O)[C@@]2(O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2/C=C/1C
InChIKey: BRVXVMOWTHQKHC-LKCWGRRXSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of GIRK-1/4 channel (unknown origin) expressed in HEK293 cells by automated patch clamp method
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 584.71, ALogP 4.96, HBA 9, HBD 1, PSA 125.43, QED 0.29
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccccc1
InChIKey: VFOAAIIORKZVIH-MDWZMJQESA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.22, ALogP 1.95, HBA 5, HBD 1, PSA 97.74, QED 0.52
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1
InChIKey: LYPPZYXXXNFNMF-RIYZIHGNSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 289.25, ALogP 1.96, HBA 6, HBD 1, PSA 106.97, QED 0.51
Compound (SMILES): CN(C)c1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1
InChIKey: WKRHMPKJMUUEFO-OQLLNIDSSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 302.29, ALogP 2.02, HBA 6, HBD 1, PSA 100.98, QED 0.52
Compound (SMILES): NC(C(=O)O)c1ccnn1O
InChIKey: IICRPKTXGWIJCY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Activity at rat recombinant NR1/NR2A receptor expressed in Xenopus oocytes assessed as effect on glutamate-induced current by two voltage clamp electrophysiology
Measurement: EC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 157.13, ALogP -0.8, HBA 5, HBD 3, PSA 101.37, QED 0.49
Compound (SMILES): N[C@@H](C(=O)O)c1ccnn1O
InChIKey: IICRPKTXGWIJCY-SCSAIBSYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Activity at rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as effect on glutamate-induced current by two voltage clamp electrophysiology
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 157.13, ALogP -0.8, HBA 5, HBD 3, PSA 101.37, QED 0.49
Compound (SMILES): Cc1cnn(O)c1[C@@H](N)C(=O)O
InChIKey: XRDYJERHOMOCBP-SCSAIBSYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Activity at rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as effect on glutamate-induced current by two voltage clamp electrophysiology
Measurement: EC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 171.16, ALogP -0.49, HBA 5, HBD 3, PSA 101.37, QED 0.52
Compound (SMILES): CCc1cnn(O)c1C(N)C(=O)O
InChIKey: ACNJBWIHIDXZIR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Activity at rat recombinant NR1/NR2A receptor expressed in Xenopus oocytes assessed as effect on glutamate-induced current by two voltage clamp electrophysiology
Measurement: EC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 185.18, ALogP -0.23, HBA 5, HBD 3, PSA 101.37, QED 0.56
Compound (SMILES): CCc1cnn(O)c1[C@@H](N)C(=O)O
InChIKey: ACNJBWIHIDXZIR-RXMQYKEDSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Activity at rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as effect on glutamate-induced current by two voltage clamp electrophysiology
Measurement: EC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 185.18, ALogP -0.23, HBA 5, HBD 3, PSA 101.37, QED 0.56
Compound (SMILES): CCCc1cnn(O)c1[C@@H](N)C(=O)O
InChIKey: SSPXLOGHCJIQFQ-ZCFIWIBFSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Activity at rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as effect on glutamate-induced current by two voltage clamp electrophysiology
Measurement: EC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 199.21, ALogP 0.16, HBA 5, HBD 3, PSA 101.37, QED 0.6
Compound (SMILES): N[C@@H](C(=O)O)c1c(Cl)cnn1O
InChIKey: ALAIWCRFCPSHKS-GSVOUGTGSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Activity at rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as effect on glutamate-induced current by two voltage clamp electrophysiology
Measurement: EC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 191.57, ALogP -0.14, HBA 5, HBD 3, PSA 101.37, QED 0.56