lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@@H]1P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DGMLSHVZZKUDPN-AABGKKOBSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of ACE2
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 452.49, ALogP 2.7, HBA 4, HBD 3, PSA 124.01, QED 0.47
Compound (SMILES): NCC1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: QOZMRRGNAZNWDN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human PC3M cells by ELISA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 341.85, ALogP 3.11, HBA 4, HBD 2, PSA 70.83, QED 0.77
Compound (SMILES): NCC1(c2ccc(Cl)cc2)CCN(c2ccnc3[nH]ccc23)CC1
InChIKey: CTSIXMZOXYSMIE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human PC3M cells by ELISA
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 340.86, ALogP 3.71, HBA 3, HBD 2, PSA 57.94, QED 0.76
Compound (SMILES): CCCCCc1ccc(CC(=O)Nc2cccnc2)cc1
InChIKey: VYJQGHFNPZKVTQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cells
Measurement: Ki = 7260 nM (pChEMBL 5.139999866485596)
Descriptors: MW 282.39, ALogP 4, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): CCCCc1ccc(C(=O)Nc2ccccc2)cc1
InChIKey: PNJHOPPVHVQWPM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activity at human TRPV1 in HEK cells assessed by measuring capsaicin-induced calcium level by FLIPR technology
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.34, ALogP 4.28, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: CZGUSIXMZVURDU-JZXHSEFVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 1046.2
Compound (SMILES): COC1=CC(c2cc3ccccc3[nH]2)=N/C1=C\c1[nH]c(C)cc1C
InChIKey: RFTSSZJZXOSICM-GRSHGNNSSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of GST-tagged recombinant Bfl1 interaction with biotinylated Bim peptide by ELISA based competitive binding assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 317.39, ALogP 4.49, HBA 2, HBD 2, PSA 53.17, QED 0.73
Compound (SMILES): CCCCCc1ccc(NC(=O)c2cccnc2)cc1
InChIKey: MLFXJHQHQGOAOT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cells
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 268.36, ALogP 4.07, HBA 2, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): CCCCCc1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: LCXZIUUQIZPLKG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cells
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 282.39, ALogP 3.74, HBA 2, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): O=c1[nH]c(-c2ccc(O)cc2)nc2sc3c(c12)CCCC3
InChIKey: OJQGZRUBLIAVFY-UHFFFAOYSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Activation of human recombinant Rnase L assessed as cleavage of FRET RNA probe
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 298.37, ALogP 3.24, HBA 4, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): c1ccc(-c2noc(-c3ccc4ccccc4c3)n2)nc1
InChIKey: POAKEIXFPDIYHH-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 273.3, ALogP 3.95, HBA 4, HBD 0, PSA 51.81, QED 0.55
Compound (SMILES): Clc1cccc(-c2nc(-c3ccccn3)no2)c1
InChIKey: IMLLSKDXLVDFRH-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by PK-Light assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 257.68, ALogP 3.45, HBA 4, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: NISGBDVQKXSOTJ-UNOMPAQXSA-N
Target: Coagulation factor V (SINGLE PROTEIN), Homo sapiens
UniProt: P12259
Assay: Inhibition of human factor 5a light chain binding to immobilized phospholipid by surface plasmon resonance assay
Measurement: IC50 = 8560 nM (pChEMBL 5.070000171661377)
Descriptors: MW 417.38, ALogP 4.36, HBA 6, HBD 1, PSA 126.25, QED 0.37
Compound (SMILES): Cc1cc(-c2ccc(/C=C3/C(=O)NN(c4cccc(Cl)c4)C3=O)o2)c([N+](=O)[O-])cc1C
InChIKey: OOPIEWKXPZBABX-WQRHYEAKSA-N
Target: Coagulation factor V (SINGLE PROTEIN), Homo sapiens
UniProt: P12259
Assay: Inhibition of human factor 5a light chain binding to immobilized phospholipid by surface plasmon resonance assay
Measurement: IC50 = 8550 nM (pChEMBL 5.070000171661377)
Descriptors: MW 437.84, ALogP 4.59, HBA 5, HBD 1, PSA 105.69, QED 0.28
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)o1
InChIKey: HXQOPRWUMDQLCQ-MHWRWJLKSA-N
Target: Coagulation factor V (SINGLE PROTEIN), Homo sapiens
UniProt: P12259
Assay: Inhibition of human factor 5a light chain binding to immobilized phospholipid by surface plasmon resonance assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 477.39, ALogP 3.26, HBA 9, HBD 1, PSA 150.45, QED 0.25
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3C(=C)C[C@@]21CC
InChIKey: RPLCPCMSCLEKRS-BPIQYHPVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 20660 nM (pChEMBL 4.679999828338623)
Descriptors: MW 310.48, ALogP 4.87, HBA 1, HBD 1, PSA 20.23, QED 0.54
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(I)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: JZYOQPBSKIOCIK-XSSYPUMDSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 0.4786 nM (pChEMBL 9.319999694824219)
Descriptors: MW 398.28, ALogP 4.21, HBA 2, HBD 2, PSA 40.46, QED 0.64
Compound (SMILES): O=C(O)CCCN1C(=O)C2(CC(=O)N(Cc3ccc(Cl)cc3)C2=O)c2cc(Cl)ccc21
InChIKey: RQSLCLGHMUZKAM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO cell membrane by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 461.3, ALogP 3.4, HBA 4, HBD 1, PSA 94.99, QED 0.53
Compound (SMILES): O=C(O)CCCN1C(=O)C2(CC(=O)N(Cc3ccccc3F)C2=O)c2cc(Cl)ccc21
InChIKey: HIJZDZLPNFKWAV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO cell membrane by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 444.85, ALogP 2.89, HBA 4, HBD 1, PSA 94.99, QED 0.55
Compound (SMILES): NCC1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]cnc23)CC1
InChIKey: AWSROHDFGOQSME-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human PC3M cells by ELISA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 342.83, ALogP 2.5, HBA 5, HBD 2, PSA 83.72, QED 0.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SQWZNTJOPGXAGA-RQCPJVKZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant APN expressed in HEK293 cells
Measurement: Ki = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 788.95, ALogP 1.58, HBA 9, HBD 8, PSA 248.94, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)NC[C@H](Cc1ccccc1)C(=O)O
InChIKey: ANVPWEIJDZEDRP-AHFGPNKOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant APN expressed in HEK293 cells
Measurement: Ki = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 788.95, ALogP 1.44, HBA 9, HBD 8, PSA 248.94, QED 0.08
Compound (SMILES): NC(c1ccc(Cl)cc1)C1CCN(c2ccnc3[nH]ccc23)CC1
InChIKey: PRPNDHHOYWARPB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in human PC3M cells by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 340.86, ALogP 4.13, HBA 3, HBD 2, PSA 57.94, QED 0.75
Compound (SMILES): CCCCCc1ccc(CNc2cccnc2)cc1
InChIKey: NUZRDXDIRTVLJL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cells
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 254.38, ALogP 4.43, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): CCCCCc1ccc(C(=O)N(C)c2cccnc2)cc1
InChIKey: NOLPMCFMEHRJFY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cells
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 282.39, ALogP 4.09, HBA 2, HBD 0, PSA 33.2, QED 0.75
Compound (SMILES): CCCCCCCCc1ccc(C(=O)Nc2cccnc2)cc1
InChIKey: ONPWXUJVJZCKSY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cells
Measurement: Ki = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 310.44, ALogP 5.24, HBA 2, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): CCCCCCCCCCc1ccc(C(=O)Nc2cccnc2)cc1
InChIKey: QIODTOXMQFMJNV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cells
Measurement: Ki = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 338.5, ALogP 6.02, HBA 2, HBD 1, PSA 41.99, QED 0.51
Compound (SMILES): Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
InChIKey: AUNGANRZJHBGPY-SCRDCRAPSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 376.37, ALogP -1.72, HBA 9, HBD 5, PSA 161.56, QED 0.33
Compound (SMILES): c1ccc(-c2noc(-c3ccc4ccccc4c3)n2)cc1
InChIKey: FGCJHEWQIHNJMD-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by PK-Light assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 272.31, ALogP 4.56, HBA 3, HBD 0, PSA 38.92, QED 0.54
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cc(-c3ccc(OCC)cc3)nc3ccccc23)CC1
InChIKey: KDUNTCRUGVWFII-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 14490 nM (pChEMBL 4.840000152587891)
Descriptors: MW 433.51, ALogP 4.21, HBA 5, HBD 0, PSA 71.97, QED 0.6
Compound (SMILES): CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1ccc(C(=O)O)cc1
InChIKey: FQQLBASJCCLALD-LPYMAVHISA-N
Target: Coagulation factor V (SINGLE PROTEIN), Homo sapiens
UniProt: P12259
Assay: Inhibition of human factor 5a light chain binding to immobilized phospholipid by surface plasmon resonance assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 490.49, ALogP 4.59, HBA 5, HBD 2, PSA 105.17, QED 0.34
Compound (SMILES): C[C@H]1CC(=O)C[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@]21C
InChIKey: UXYRZJKIQKRJCF-TZPFWLJSSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of fluormone-AL Green from recombinant rat His-tagged/GST-fused androgen receptor LBD expressed in baculovirus expression system measured after 1.5 hrs by fluorescence polarization assay
Measurement: IC50 = 18280 nM (pChEMBL 4.739999771118164)
Descriptors: MW 304.47, ALogP 4.21, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): O=C(O)CN1C(=O)[C@@]2(CC(=O)N(Cc3cc(Cl)ccc3F)C2)c2cc(Cl)ccc21
InChIKey: ABVCZPJCOYQLBK-HXUWFJFHSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells after 90 mins by scintillation proximity assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 437.25, ALogP 3.23, HBA 3, HBD 1, PSA 77.92, QED 0.8
Compound (SMILES): O=C(O)CN1C(=O)[C@]2(CC(=O)N(Cc3cc(Cl)ccc3F)C2)c2cc(Cl)ccc21
InChIKey: ABVCZPJCOYQLBK-FQEVSTJZSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2J6
Assay: Displacement of [3H]PGD2 from mouse CRTH2 receptor expressed in HEK293 cells
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 437.25, ALogP 3.23, HBA 3, HBD 1, PSA 77.92, QED 0.8
Compound (SMILES): c1ccc(-c2nn3c(c2-c2ccnc4cc(OCCN5CCOCC5)ccc24)CCC3)nc1
InChIKey: IHLVSLOZUHKNMQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbetaR1 in human primary T-cells assessed as TGFbeta-stimulated PSMAD phosphorylation preincubated for 1 hr followed by TGFbeta addition measured after 90 mins by Alpha screen assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 441.54, ALogP 3.82, HBA 7, HBD 0, PSA 65.3, QED 0.45
Compound (SMILES): Cc1nc(CN2C(=O)CC3(C2=O)C(=O)N(CC(=O)O)c2ccc(Cl)cc23)cs1
InChIKey: VFEFRCZEARGBHS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO cell membrane by [35S]GTP-gamma-S binding assay
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 419.85, ALogP 1.73, HBA 6, HBD 1, PSA 107.88, QED 0.6
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3cccc(O)c3)ccc12)C1CC1
InChIKey: AXWDQRXGOKDXJT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 294.31, ALogP 2.68, HBA 4, HBD 3, PSA 90.9, QED 0.69
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3cccs3)c(Br)cc12)C1CC1
InChIKey: NFLNGTZCZDPIPL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 363.24, ALogP 3.8, HBA 4, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3cccs3)c(Br)cc12)C1CCCC1
InChIKey: WYZXNPCPQURARS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 391.29, ALogP 4.58, HBA 4, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): CCN1CCN(CCCC(=O)Nc2n[nH]c3nc(-c4ccc(O)cc4)c(Br)cc23)CC1
InChIKey: JIQRMBNAYWCUEG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 487.4, ALogP 3.45, HBA 6, HBD 3, PSA 97.38, QED 0.47
Compound (SMILES): COc1nc2ccccc2nc1N1CCN(C)CC1
InChIKey: QETCEBAPJZFLHN-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 258.32, ALogP 1.39, HBA 5, HBD 0, PSA 41.49, QED 0.81
Compound (SMILES): CC(C)NC1CCC(Nc2ccnc3cc(Cl)ccc23)CC1
InChIKey: CLBBSJHIPCURMH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 317.86, ALogP 4.61, HBA 3, HBD 2, PSA 36.95, QED 0.86
Compound (SMILES): O=C(Nc1cnn(Cc2ccc(Cl)cc2Cl)c1)c1noc2c1CCCC2
InChIKey: PUWVSUWMMPPMKW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 391.26, ALogP 4.36, HBA 5, HBD 1, PSA 72.95, QED 0.72
Compound (SMILES): O=C(/C=C/c1ccc(O)c(Br)c1)/C=C/c1cc(Br)c(O)c(Br)c1
InChIKey: CJBWVEUCVWPBRZ-GRSRPBPQSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human recombinant PRMT-1 using Npl3p as substrate
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 502.98, ALogP 5.68, HBA 3, HBD 2, PSA 57.53, QED 0.53
Compound (SMILES): CCC1(CCCCN2CCN(c3ccc(Cl)cc3)CC2)C(=O)Nc2ccc(Cl)cc21
InChIKey: DHGGOBPBRRSUQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]CT from human 5-HT7 receptor expressed in CHO cells by scintillation spectrometry
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 446.42, ALogP 5.59, HBA 3, HBD 1, PSA 35.58, QED 0.56
Compound (SMILES): O=C(c1cc2c(cc1F)OC(c1ccccc1F)(c1ccc(Cl)cc1Cl)O2)N1CCOCC1
InChIKey: BGIZUEHCDIDGNP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at human CB1R expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 492.31, ALogP 5.42, HBA 4, HBD 0, PSA 48, QED 0.49
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2ccccc2Br)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: RZZRNDFJFLMASU-PIAZTOOQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125]OXY from delta opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 573.44, ALogP 5.06, HBA 8, HBD 0, PSA 109.11, QED 0.37
Compound (SMILES): CCOc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3ccnn3)c1)=N2
InChIKey: QNDQOKDXZJHKLB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at rat mGluR2 assessed as blockade of (1S,3R)-ACPD-induced inhibition of forskolin-stimulated cAMP production
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 415.38, ALogP 4.15, HBA 6, HBD 1, PSA 81.4, QED 0.69
Compound (SMILES): O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2cc(O)c(-c3ccccc3F)cc2N1
InChIKey: CETJSTBZOJQTPJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at rat mGluR2 expressed in CHO cells assessed as inhibition of glutamta-induced GIRK current
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 412.42, ALogP 4.85, HBA 5, HBD 2, PSA 79.51, QED 0.47
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3ccc(O)cc3)c(-c3ccccc3)cc12)C1CC1
InChIKey: KGIDFBNHNUZTPT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 370.41, ALogP 4.35, HBA 4, HBD 3, PSA 90.9, QED 0.5
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3ccc(O)c(Cl)c3)ccc12)C1CC1
InChIKey: DTTIISYOYISNJH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 328.76, ALogP 3.33, HBA 4, HBD 3, PSA 90.9, QED 0.69
Compound (SMILES): CC(C)COc1nc2ccccc2nc1N1CCN(C)CC1
InChIKey: ZKLSPOIPILSNQK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 300.41, ALogP 2.42, HBA 5, HBD 0, PSA 41.49, QED 0.87
Compound (SMILES): CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccc(F)cc4)c3)c2C1
InChIKey: HHGXUQKXBNYAIB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.47, ALogP 4.46, HBA 5, HBD 1, PSA 72.95, QED 0.71
Compound (SMILES): Cc1ccccc1Cn1cc(NC(=O)c2noc3c2CC(C(C)(C)C)CC3)cn1
InChIKey: QFJLNUKECLSERY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 392.5, ALogP 4.63, HBA 5, HBD 1, PSA 72.95, QED 0.7
Compound (SMILES): CCC1(CCCCN2CCN(c3cccc(Cl)c3)CC2)C(=O)Nc2ccc(F)cc21
InChIKey: OGUHCHBFMUYJMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat frontal cortex membrane after 45 mins by scintillation counting
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 429.97, ALogP 5.07, HBA 3, HBD 1, PSA 35.58, QED 0.62
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OC(c1ccccc1)(c1ccccc1)O2)N1CC=C(c2ccc(F)cc2)CC1
InChIKey: HAQRKBMHJXTTRZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2R
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 513.59, ALogP 5.98, HBA 4, HBD 0, PSA 55.84, QED 0.33
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3ccnn3)c1)=N2
InChIKey: CTYSQPFUDGNBKL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at rat mGluR2 assessed as blockade of (1S,3R)-ACPD-induced inhibition of forskolin-stimulated cAMP production
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 401.35, ALogP 3.76, HBA 6, HBD 1, PSA 81.4, QED 0.72
Compound (SMILES): O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: DDLZLOKCJHBUHD-WAVHTBQISA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant aurora B kinase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 356.18, ALogP 3.42, HBA 4, HBD 3, PSA 73.72, QED 0.38
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3ccnn3)c1)=N2
InChIKey: JOYIPFAAAYEHOM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at rat mGluR2 assessed as blockade of (1S,3R)-ACPD-induced inhibition of forskolin-stimulated cAMP production
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 385.35, ALogP 4.06, HBA 5, HBD 1, PSA 72.17, QED 0.72
Compound (SMILES): O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2ccc(-c3cc(F)ccc3F)cc2N1
InChIKey: PKQZPUFBOAOAIO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at rat mGluR2 assessed as blockade of (1S,3R)-ACPD-induced inhibition of forskolin-stimulated cAMP production
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 414.42, ALogP 5.28, HBA 4, HBD 1, PSA 59.28, QED 0.5
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3ccc(O)c(Br)c3)ccc12)C1CC1
InChIKey: GJWWXUHHULUCNL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 373.21, ALogP 3.44, HBA 4, HBD 3, PSA 90.9, QED 0.66
Compound (SMILES): O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2ccc(-c3ccccc3F)cc2N1
InChIKey: DWHFXDLHZUPSDA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at rat mGluR2 assessed as blockade of (1S,3R)-ACPD-induced inhibition of forskolin-stimulated cAMP production
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 396.43, ALogP 5.14, HBA 4, HBD 1, PSA 59.28, QED 0.52
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3ccc(O)cc3)ccc12)C1CC1
InChIKey: IHKGTVZWLMITRF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 294.31, ALogP 2.68, HBA 4, HBD 3, PSA 90.9, QED 0.69
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3ccc(O)cc3)c(Br)cc12)C1CC1
InChIKey: VNVKSDCWJDOWNE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 373.21, ALogP 3.44, HBA 4, HBD 3, PSA 90.9, QED 0.66
Compound (SMILES): CC(C)=CCC/C(=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(O)cc(C)c1O)C(=O)O
InChIKey: ASCPFLQSHKBTRD-FWXQPYBBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate incubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 426.6, ALogP 7.16, HBA 3, HBD 3, PSA 77.76, QED 0.19
Compound (SMILES): Nc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: CZNSBVHKDJILOR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.25, ALogP 3.54, HBA 2, HBD 2, PSA 55.12, QED 0.83
Compound (SMILES): CCC1(CCCCN2CCN(c3ccccc3OC)CC2)C(=O)Nc2ccccc21
InChIKey: QOLSSOMCERQWLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: Ki = 5.38 nM (pChEMBL 8.270000457763672)
Descriptors: MW 407.56, ALogP 4.29, HBA 4, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): COC(=O)[C@@H]1C[C@H](SC(=O)c2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: LGFBAYPDAHXGKM-XAGHGKQISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 510.61, ALogP 5.01, HBA 8, HBD 0, PSA 99.88, QED 0.53
Compound (SMILES): Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1
InChIKey: AQGNHMOJWBZFQQ-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 465.35, ALogP 4.94, HBA 7, HBD 3, PSA 115.2, QED 0.33
Compound (SMILES): O=C1CC(c2cccc(-n3ccnn3)c2)=Nc2cc(Cl)c(C(F)(F)F)cc2N1
InChIKey: PXTUROXJUIVEOU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at rat mGluR2 assessed as blockade of (1S,3R)-ACPD-induced inhibition of forskolin-stimulated cAMP production
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 405.77, ALogP 4.4, HBA 5, HBD 1, PSA 72.17, QED 0.69
Compound (SMILES): O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2ccc(-c3ccc(F)cc3)cc2N1
InChIKey: UAIJRHCPQYFJBL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at rat mGluR2 assessed as blockade of (1S,3R)-ACPD-induced inhibition of forskolin-stimulated cAMP production
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 396.43, ALogP 5.14, HBA 4, HBD 1, PSA 59.28, QED 0.52
Compound (SMILES): O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2ccc(-c3ccccc3)cc2N1
InChIKey: SKQGWDRAAWPZGQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at rat mGluR2 assessed as blockade of (1S,3R)-ACPD-induced inhibition of forskolin-stimulated cAMP production
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 378.44, ALogP 5, HBA 4, HBD 1, PSA 59.28, QED 0.55
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3ccccc3)c(Br)cc12)C1CC1
InChIKey: RPSIDICSSBFGPU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 357.21, ALogP 3.74, HBA 3, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2cc(O)c(C#Cc3ccc(F)cc3)cc2N1
InChIKey: RFKFAFMEFPSHAN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at rat mGluR2 assessed as effect on (1S,3R)-ACPD-induced inhibition of forskolin-stimulated cAMP production
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 436.45, ALogP 4.58, HBA 5, HBD 2, PSA 79.51, QED 0.36
Compound (SMILES): CCN1CCN(CCCCC(=O)Nc2n[nH]c3nnc(-c4ccccc4)cc23)CC1
InChIKey: UJNZJFWHEHUMNG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 407.52, ALogP 2.77, HBA 6, HBD 2, PSA 90.04, QED 0.56
Compound (SMILES): CN1CCN(c2nc3ccccc3nc2Cl)CC1
InChIKey: FFXVTQDGTKEXHF-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O95264
Assay: Displacement of [3H]granisetron from human 5-HT3AB receptor expressed in HEK293 cells by scintillation counting method
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 262.74, ALogP 2.04, HBA 4, HBD 0, PSA 32.26, QED 0.79
Compound (SMILES): Nc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2)c1
InChIKey: SZZKITWEJTYMHE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.25, ALogP 3.54, HBA 2, HBD 2, PSA 55.12, QED 0.83
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: YSPFTDIQDFVVLO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.25, ALogP 3.54, HBA 2, HBD 2, PSA 55.12, QED 0.83
Compound (SMILES): CC(=O)SC(CCc1ccccc1)[C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(O)cc1
InChIKey: CFRFZOJZPLDJPP-OPWSDZRHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 449.55, ALogP 5.52, HBA 4, HBD 1, PSA 57.61, QED 0.48
Compound (SMILES): CCC1(CCCCN2CCN(c3ccc(Cl)cc3)CC2)C(=O)Nc2ccccc21
InChIKey: ZXFXIIYDRJKCMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: Ki = 0.3802 nM (pChEMBL 9.420000076293945)
Descriptors: MW 411.98, ALogP 4.93, HBA 3, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): CCC1(CCCCN2CCN(c3cccc(Cl)c3)CC2)C(=O)Nc2ccccc21
InChIKey: KJUWYOUVPTVRFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 411.98, ALogP 4.93, HBA 3, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): CC(C)CN(C)c1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3ccnn3)c1)=N2
InChIKey: GKGGRNXTYYJBPH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at rat mGluR2 assessed as blockade of (1S,3R)-ACPD-induced inhibition of forskolin-stimulated cAMP production
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 456.47, ALogP 4.84, HBA 6, HBD 1, PSA 75.41, QED 0.6
Compound (SMILES): CC(C)CNc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3ccnn3)c1)=N2
InChIKey: DWJWAFNTGHMGGS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at rat mGluR2 assessed as blockade of (1S,3R)-ACPD-induced inhibition of forskolin-stimulated cAMP production
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 442.45, ALogP 4.82, HBA 6, HBD 2, PSA 84.2, QED 0.59
Compound (SMILES): Nc1n[nH]c2nccc(-c3ccccc3)c12
InChIKey: GFHKPJCWBZMRSN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 210.24, ALogP 2.21, HBA 3, HBD 2, PSA 67.59, QED 0.65
Compound (SMILES): CN1CCC(C(=O)Nc2n[nH]c3nnc(-c4ccccc4)cc23)CC1
InChIKey: DSHMUQCEERJXOA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 336.4, ALogP 2.3, HBA 5, HBD 2, PSA 86.8, QED 0.77
Compound (SMILES): O=C(CCCN1CCOCC1)Nc1n[nH]c2nnc(-c3ccccc3)cc12
InChIKey: WZEMTZHNQZDUFC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 366.43, ALogP 2.07, HBA 6, HBD 2, PSA 96.03, QED 0.69
Compound (SMILES): CCN(c1cccc2ccccc12)C1CCCc2nc(-c3ccccc3)cc(OC)c21
InChIKey: PRKJAWWJGFDLOL-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]C5a from human C5a receptor in U937 cells
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 408.55, ALogP 6.81, HBA 3, HBD 0, PSA 25.36, QED 0.36
Compound (SMILES): CCN(c1cccc2ccccc12)C1CCCc2nc(-c3cccc4ccccc34)cc(OC)c21
InChIKey: OZUHXJWRMSTYIM-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]C5a from human C5a receptor in U937 cells
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 458.61, ALogP 7.97, HBA 3, HBD 0, PSA 25.36, QED 0.27
Compound (SMILES): O=C1[C@@H](CCC(O)c2ccc(F)cc2)[C@H](c2ccc(O)cc2)N1c1ccc(F)cc1
InChIKey: OLNTVTPDXPETLC-LIMDNCRJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki > 1818.2 nM (pChEMBL 5.739999771118164)
Descriptors: MW 409.43, ALogP 4.89, HBA 3, HBD 2, PSA 60.77, QED 0.57
Compound (SMILES): COc1ccc(C2C(CCS(=O)(=O)c3ccccc3)C(=O)N2c2ccccc2)cc1
InChIKey: MDNMVLSUAGMWOK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 1242.8 nM (pChEMBL 5.909999847412109)
Descriptors: MW 421.52, ALogP 4.26, HBA 4, HBD 0, PSA 63.68, QED 0.53
Compound (SMILES): O[C@@H]1CC=CC[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: WDSUJLJJGGFILI-IAGOWNOFSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 257.38, ALogP 2.95, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): CN(C)c1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3ccnn3)c1)=N2
InChIKey: RLLJZZRODXMVCW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at rat mGluR2 assessed as blockade of (1S,3R)-ACPD-induced inhibition of forskolin-stimulated cAMP production
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 414.39, ALogP 3.82, HBA 6, HBD 1, PSA 75.41, QED 0.71
Compound (SMILES): Nc1n[nH]c2cnc(-c3ccccc3)cc12
InChIKey: LZRFNYHUQSRPCO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 210.24, ALogP 2.21, HBA 3, HBD 2, PSA 67.59, QED 0.65
Compound (SMILES): Nc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12
InChIKey: NPHKXSDZIKFIRU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory concentration against protein tyrosine kinase Lck
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 287.33, ALogP 3.27, HBA 4, HBD 2, PSA 80.48, QED 0.59
Compound (SMILES): Nc1n[nH]c2nnc(-c3ccccc3)cc12
InChIKey: OQJKZGGGSJDJQX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 211.23, ALogP 1.6, HBA 4, HBD 2, PSA 80.48, QED 0.64
Compound (SMILES): Nc1n[nH]c2ncc(-c3ccccc3)cc12
InChIKey: YJWFRUYKFYDTSQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 210.24, ALogP 2.21, HBA 3, HBD 2, PSA 67.59, QED 0.65
Compound (SMILES): CCN1CCN(CCCC(=O)Nc2n[nH]c3nnc(-c4ccccc4)cc23)CC1
InChIKey: FQQWTITYZMFQRJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 393.5, ALogP 2.38, HBA 6, HBD 2, PSA 90.04, QED 0.64
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3cc(F)ccc3F)ccc12)C1CC1
InChIKey: UJERGWSOAWHUAX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 313.31, ALogP 3.86, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): O=C(CCCN1CCCC1)Nc1n[nH]c2nnc(-c3ccccc3)cc12
InChIKey: FVWBAHQOQFMWPU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 350.43, ALogP 2.83, HBA 5, HBD 2, PSA 86.8, QED 0.71
Compound (SMILES): CN(C)CCCC(=O)Nc1n[nH]c2nnc(-c3ccccc3)cc12
InChIKey: LDHIZDYQCCLGRS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 324.39, ALogP 2.3, HBA 5, HBD 2, PSA 86.8, QED 0.73
Compound (SMILES): COc1ccc(-c2noc(CC(=O)O)c2-c2ccc(OC)cc2)cc1
InChIKey: DJEIHHYCDCTAAH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 339.35, ALogP 3.65, HBA 5, HBD 1, PSA 81.79, QED 0.74
Compound (SMILES): CCN(c1cccc2ccccc12)C1CCCc2nc(-c3ccccc3F)cc(OC)c21
InChIKey: JZWUMLVHJPFGLQ-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]C5a from human C5a receptor in U937 cells
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 426.54, ALogP 6.95, HBA 3, HBD 0, PSA 25.36, QED 0.35
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N(CCO)c1cccc2ccccc12
InChIKey: HYMDGUVGGVZBBW-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]C5a from human C5a receptor in U937 cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 480.65, ALogP 6.91, HBA 4, HBD 1, PSA 45.59, QED 0.3
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N(C)c1cccc2ccccc12
InChIKey: YQSFGYDYDOBCBI-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]C5a from human C5a receptor in U937 cells
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 450.63, ALogP 7.55, HBA 3, HBD 0, PSA 25.36, QED 0.3
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N(CC)c1cccc2ccccc12
InChIKey: PKMDVUAFJOXNKD-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 464.65, ALogP 7.94, HBA 3, HBD 0, PSA 25.36, QED 0.28
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N([C@H](Cc1c[nH]c3ccccc13)C(=O)O)C2=O
InChIKey: ZLCMJIUSWSBZAU-MRXNPFEDSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 585, 584 ]
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 378.34, ALogP 2.16, HBA 4, HBD 3, PSA 127.77, QED 0.58
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N([C@H](Cc1ccc3ccccc3c1)C(=O)O)C2=O
InChIKey: XRVAOQLAEMOSRB-GOSISDBHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 389.36, ALogP 2.83, HBA 4, HBD 2, PSA 111.98, QED 0.65
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=CC3C1C5
InChIKey: BQJCRHHNABKAKU-WLMSZDCBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Competitive Displacement Assay: Receptor Binding (in vitro Assay) The Ki (binding affinity) for mu-, delta-, and kippa-receptors was determined with a previously described method using a competitive displacement assay (Neumeyer, 2003). Membrane protein from CHO (Chinese Hamster Ovarian) cells that stably expressed one type of the cloned human opioid receptor were incubated with 12 different concentrations of the compound in the presence of 0.25 nM [3H]DAMGO, 0.2 nM [3H]naltrindole or 1 nM [3H]U69,593 in a final volume of 1 mL of 50 mM Tris-HCl, pH 7.5 at 25 C. Incubation times of 60 min were used for [3H]DAMGO and [3H]U69,593. Because of a slower association of [3H]naltrindole with the receptor, a 3 h incubation was used with this radioligand. Samples incubated with [3H]naltrindole also contained 10 mM MgCl2 and 0.5 mM phenylmethylsulfonyl fluoride. Nonspecific binding was measured by inclusion of 10 uM naloxone. The binding was terminated by filtering the samples through Schleicher & Schuell No. 32 glass.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 285.34, ALogP 1.2, HBA 4, HBD 2, PSA 52.93, QED 0.7
Compound (SMILES): Cn1c(COP(=O)(NCCBr)NCCBr)cnc1[N+](=O)[O-]
InChIKey: UGJWRPJDTDGERK-UHFFFAOYSA-N
Target: Alpha-enolase (SINGLE PROTEIN), Homo sapiens
UniProt: P06733
Assay: Inhibition of ENO1 in wild-type human LN319 cells incubated for 5 days in presence of 21 % oxygen by crystal violet staining based spectrophotometry
Measurement: IC50 = 4838 nM (pChEMBL 5.320000171661377)
Descriptors: MW 449.04, ALogP 1.92, HBA 6, HBD 2, PSA 111.32, QED 0.24
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3ccoc3)ccc12)C1CC1
InChIKey: XOCIRJMUBXHWBK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 267.29, ALogP 3.17, HBA 3, HBD 2, PSA 70.92, QED 0.77
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3ccsc3)ccc12)C1CC1
InChIKey: BBQOARXEMKNYLC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 283.36, ALogP 3.64, HBA 3, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3ccc[nH]3)ccc12)C1CC1
InChIKey: YFAZVYJDWIMMBA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 266.3, ALogP 2.91, HBA 2, HBD 3, PSA 73.57, QED 0.68
Compound (SMILES): CCCC(=O)Nc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12
InChIKey: AWINCECFBWDQTG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 357.42, ALogP 4.43, HBA 4, HBD 2, PSA 83.56, QED 0.55