lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(Oc1ccccc1C1CC1)C1=NCCN1
InChIKey: QYCJTZDZQXSXSC-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at human alpha2B adrenoceptor expressed in CHO cells assessed as induction of extracellular acidification by microphysiometry
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 230.31, ALogP 2.33, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): C[C@@H](Oc1ccccc1C1CC1)C1=NCCN1
InChIKey: QYCJTZDZQXSXSC-SNVBAGLBSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human Alpha-2C adrenoceptor expressed in CHO cells assessed as induction of extracellular acidification by microphysiometry
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 230.31, ALogP 2.33, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): C[C@H](Oc1ccccc1C1CC1)C1=NCCN1
InChIKey: QYCJTZDZQXSXSC-JTQLQIEISA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at human alpha2B adrenoceptor expressed in CHO cells assessed as induction of extracellular acidification by microphysiometry
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 230.31, ALogP 2.33, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): NC(=S)N/N=C/C=C/c1ccccc1
InChIKey: SHUQFXIRXYXNOZ-HCFISPQYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: Ki = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 205.29, ALogP 1.52, HBA 2, HBD 2, PSA 50.41, QED 0.45
Compound (SMILES): Sc1nnc(-c2cccnc2)o1
InChIKey: QBLWWQDTKCIRSW-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 179.2, ALogP 1.42, HBA 5, HBD 1, PSA 51.81, QED 0.67
Compound (SMILES): C[C@@H](Oc1ccccc1-c1ccsc1)C1=NCCN1
InChIKey: IAIZHDGEGFGNMO-LLVKDONJSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human Alpha-2C adrenoceptor expressed in CHO cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 272.37, ALogP 3.18, HBA 4, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): C[C@H](Oc1ccccc1-c1ccsc1)C1=NCCN1
InChIKey: IAIZHDGEGFGNMO-NSHDSACASA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at human alpha2B adrenoceptor expressed in CHO cells assessed as induction of extracellular acidification by microphysiometry
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 272.37, ALogP 3.18, HBA 4, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): O=C1c2ccc(Cl)cc2-n2c1nc1ccccc1c2=O
InChIKey: KHONZILMMZKIQL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZQW0
Assay: Inhibition of recombinant human IDO2 expressed in human U87MG cells assessed as reduction in kynurenine formation using L-tryptophan as substrate after 6 hrs by spectrophotometry
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 282.69, ALogP 2.58, HBA 4, HBD 0, PSA 51.96, QED 0.5
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscine)
Measurement: IC50 = 26460 nM (pChEMBL 4.579999923706055)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCC(O)CO
InChIKey: ZWXBEUSAAVHLFW-DLOIKSOESA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of full length human C-terminal His6-tagged CDK1/N-terminal GST-tagged CyclinB expressed in baculovirus infected sf21 cells after 10 mins in presence of [gamma32P]ATP by beta counting method
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 351.36, ALogP 1.55, HBA 6, HBD 4, PSA 103.18, QED 0.49
Compound (SMILES): CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChIKey: JSDXOWVAHXDYCU-VXSYNFHWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 519.59, ALogP -1.84, HBA 13, HBD 4, PSA 202.86, QED 0.14
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(I)c2)c1-c1ccccc1
InChIKey: CTOWPVTYZJLDOC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 hydratase activity by spectrophotometry
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 624.44, ALogP 3.07, HBA 10, HBD 2, PSA 159.16, QED 0.18
Compound (SMILES): O=C1Nc2ccc3ncsc3c2/C1=C/Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIKey: GCYXEGSPUDSZJY-PTNGSMBKSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Inhibition of Human GSK-3 alpha Activity Measured in Biochemical System Using Microfluidics - 2063-06_Inhibitor_Dose_DryPowder_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2709]
Measurement: AC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 449.52, ALogP 3.9, HBA 7, HBD 3, PSA 113.08, QED 0.4
Compound (SMILES): CC[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1
InChIKey: FGBGEKHVEJJJLT-LLVKDONJSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of DNA supercoiling activity of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 374.41, ALogP 3.42, HBA 5, HBD 1, PSA 71.77, QED 0.87
Compound (SMILES): Fc1cccc2c1CCC1(CCN(c3ccc(-c4nnc(Cc5cccnc5)o4)nn3)CC1)O2
InChIKey: ANTRYADYILUHOS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 458.5, ALogP 4.02, HBA 8, HBD 0, PSA 90.06, QED 0.45
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): CC[C@@H]1CCN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2OC)C1
InChIKey: IGNHXBIHPUPVIZ-SNVBAGLBSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of DNA supercoiling activity of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 362.41, ALogP 1.6, HBA 7, HBD 1, PSA 82.49, QED 0.84
Compound (SMILES): CC[C@@H]1CCN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2C)C1
InChIKey: WYDSOLLGSBEWGV-LLVKDONJSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of DNA supercoiling activity of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 346.41, ALogP 1.9, HBA 6, HBD 1, PSA 73.26, QED 0.86
Compound (SMILES): CN[C@H](CNC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1)C[C@H]1CCCOC1
InChIKey: NXWASIVXQMMPLM-ZXMXYHOLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using DABCYL-gamma-Abu-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate for 60 mins by fluorimetry
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 525.09, ALogP 3.58, HBA 6, HBD 3, PSA 101.16, QED 0.38
Compound (SMILES): Cc1c(OCc2cccnc2)ccc2c(=O)nc(N3CCOCC3)oc12
InChIKey: ROBUSLZBFPYNBA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by HTRF assay in presence of ATP
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 353.38, ALogP 2.31, HBA 7, HBD 0, PSA 77.69, QED 0.71
Compound (SMILES): CC[C@@H]1CCN(c2c(F)cn3c(=O)n(N)c(=O)c(C4CC4)c3c2OC)C1
InChIKey: HMLLJNBOXSQGNB-SNVBAGLBSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of DNA supercoiling activity of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 36500 nM (pChEMBL 4.440000057220459)
Descriptors: MW 362.41, ALogP 1.44, HBA 7, HBD 1, PSA 81.97, QED 0.83
Compound (SMILES): COc1cc(-c2cnc(N)c(N3CC[C@@H](C(=O)O)[C@@H](C)[C@H]3C)n2)cc(OC)c1OC
InChIKey: YPKLAWUGDWZBMV-OUCADQQQSA-N
Target: Serine/threonine-protein kinase Nek1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PY6
Assay: Inhibition of NEK1 after 1 hr at room temperature by caliper method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 416.48, ALogP 2.69, HBA 8, HBD 2, PSA 120.03, QED 0.73
Compound (SMILES): O=C(O)CC1CCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: BEAHZBHBRZMAIL-OSHJFMDRSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity against human histamine H1 receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 375.51, ALogP 4.42, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): O=C(O)[C@H]1[C@@H]2CN(C3CCC4(Cc5ccccc5Cc5ccccc54)C3)C[C@@H]21
InChIKey: ASARBMLXIRIMCK-SABQLHICSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity against human histamine H1 receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 373.5, ALogP 3.89, HBA 2, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): O=C(c1ccco1)N1N=C(c2ccc3nccnc3c2)CC1c1ccccc1
InChIKey: MSBVKZAFTAJHRB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.4, ALogP 4.21, HBA 5, HBD 0, PSA 71.59, QED 0.54
Compound (SMILES): O=C(NCc1cccnc1Cl)c1cncc(-c2ccc(OC(F)(F)F)cc2)n1
InChIKey: RJLVNBBRFOUABG-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human recombinant NaV1.2 by electrophysiology
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 408.77, ALogP 4.02, HBA 5, HBD 1, PSA 77, QED 0.65
Compound (SMILES): O=C(NCc1cccnc1N1CCOCC1)c1cncc(-c2ccc(OC(F)(F)F)cc2)n1
InChIKey: RNUQEWXMJUEUKA-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse NaV1.8 expressed in HEK293 cells by isotopic efflux assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 459.43, ALogP 3.2, HBA 7, HBD 1, PSA 89.47, QED 0.61
Compound (SMILES): Cc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(CCN1CCOCC1)CC2
InChIKey: FPYCSQMCBIGNHK-LGMDPLHJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2-induced cell proliferation in HUVEC after 72 hrs by sulforhodamine B method
Measurement: IC50 = 5640 nM (pChEMBL 5.25)
Descriptors: MW 424.48, ALogP 2.29, HBA 4, HBD 2, PSA 77.67, QED 0.74
Compound (SMILES): Cc1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1Cc1ccccn1
InChIKey: DNKYHHFCPXKFIY-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of human NOX1 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 366.81, ALogP 2.89, HBA 5, HBD 1, PSA 72.68, QED 0.61
Compound (SMILES): O=C(O)[C@]12C[C@H]1CN(C1CC[C@]3(Cc4ccccc4Cc4ccccc43)C1)C2
InChIKey: GPWMNUXSJDSCAV-NZICPMOKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 transfected in bactosome expression system by spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.5, ALogP 4.03, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): O=C(O)C1CN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: CXDSZAINFKAKPN-AKRCKQFNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 transfected in bactosome expression system by spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.46, ALogP 3.64, HBA 2, HBD 1, PSA 40.54, QED 0.9
Compound (SMILES): Cc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(C[C@H](O)CN1CCOCC1)CC2
InChIKey: WUWVRXPSSGTMJL-CJMVGXJBSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2-induced cell proliferation in HUVEC after 72 hrs by sulforhodamine B method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 454.5, ALogP 1.65, HBA 5, HBD 3, PSA 97.9, QED 0.6
Compound (SMILES): CCN(CC)CCN1CCCc2[nH]c(/C=C3\C(=O)Nc4ccc(F)cc43)c(C)c2C1=O
InChIKey: DIWNHTDZEZGKJK-JXAWBTAJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2-induced cell proliferation in HUVEC after 72 hrs by sulforhodamine B method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 424.52, ALogP 3.69, HBA 3, HBD 2, PSA 68.44, QED 0.7
Compound (SMILES): CCc1ccsc1-c1cnc(N)c(N2CCC(C(=O)O)CC2)n1
InChIKey: SXVAXEOOBRDRSC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PY6
Assay: Inhibition of NEK1 after 1 hr at room temperature by caliper method
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.43, ALogP 2.65, HBA 6, HBD 2, PSA 92.34, QED 0.89
Compound (SMILES): O=C(O)CC1CN(C2CCC3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: SECVFAJWTWEYDD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity against human histamine H1 receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 361.49, ALogP 4.03, HBA 2, HBD 1, PSA 40.54, QED 0.9
Compound (SMILES): O=C(O)C=C1CN(C2CCC3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: GIZCWMURBFLMON-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity against human histamine H1 receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 359.47, ALogP 3.95, HBA 2, HBD 1, PSA 40.54, QED 0.83
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#Cc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: QOCBWLXZAWZBSS-QCUYGVNKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor
Measurement: Ki = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 394.39, ALogP -0.83, HBA 9, HBD 4, PSA 148.41, QED 0.41
Compound (SMILES): CCOc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
InChIKey: KEHHITQKYDEZMU-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 309.41, ALogP 4.63, HBA 4, HBD 1, PSA 39.08, QED 0.72
Compound (SMILES): Cc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(CCN1CCOCC1)CCC2
InChIKey: GRDPLDYSIKQSRC-JXAWBTAJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2-induced cell proliferation in HUVEC after 72 hrs by sulforhodamine B method
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 438.5, ALogP 2.68, HBA 4, HBD 2, PSA 77.67, QED 0.72
Compound (SMILES): Cc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(C[C@H](O)CN1CCOCC1)CCC2
InChIKey: MCTXSDCWFQAGFS-UEXNTNOUSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2-induced cell proliferation in HUVEC after 72 hrs by sulforhodamine B method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 468.53, ALogP 2.04, HBA 5, HBD 3, PSA 97.9, QED 0.58
Compound (SMILES): CN1CCN(c2ccc3[nH]nc(S(=O)(=O)c4cccc5ccccc45)c3c2)CC1
InChIKey: OQGLQARWXJXSKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]LSD from human cloned 5HT1B receptor expressed in human HeLa cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 406.51, ALogP 3.3, HBA 5, HBD 1, PSA 69.3, QED 0.57
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)c1n[nH]c2ccc(N3CCNCC3)cc12
InChIKey: FYOVZCDHYOEKDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]LSD from human cloned 5HT1B receptor expressed in human HeLa cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 392.48, ALogP 2.96, HBA 5, HBD 2, PSA 78.09, QED 0.56
Compound (SMILES): O=C(O)C1=CCCN(C2CCC3(Cc4ccccc4Oc4ccccc43)C2)C1
InChIKey: DADRXTGBZRBZMD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity against human histamine H1 receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 375.47, ALogP 4.54, HBA 3, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): O=C(O)C1=CCN(C2CCC3(Cc4ccccc4Oc4ccccc43)C2)CC1
InChIKey: NYWUAMYWDNANQG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 transfected in bactosome expression system by spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.47, ALogP 4.54, HBA 3, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CCCCOc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
InChIKey: SRCISEGAWUDSBD-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 337.47, ALogP 5.41, HBA 4, HBD 1, PSA 39.08, QED 0.56
Compound (SMILES): CCN(CC)CCN1CCCCc2[nH]c(/C=C3\C(=O)Nc4ccc(F)cc43)c(C)c2C1=O
InChIKey: BMWHAGVKNLRXNW-CYVLTUHYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2-induced cell proliferation in HUVEC after 72 hrs by sulforhodamine B method
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 438.55, ALogP 4.08, HBA 3, HBD 2, PSA 68.44, QED 0.67
Compound (SMILES): O=C(O)C1(F)CCN(C2CCC3(Cc4ccccc4Oc4ccccc43)C2)CC1
InChIKey: DBFNYFZBHMQFLI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity against human histamine H1 receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 395.47, ALogP 4.71, HBA 3, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): CCOCCOc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
InChIKey: XFQYVUGUBOVZLY-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 in a Caspase-3 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50  45500 nM (pChEMBL 4.3420000076293945)
Descriptors: MW 353.47, ALogP 4.64, HBA 5, HBD 1, PSA 48.31, QED 0.57
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4ccccc4)c3)c2cc1OC
InChIKey: XMINJNABOBQTEQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-dependent MEK phosphorylation in A375 cells
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 416.44, ALogP 5.08, HBA 6, HBD 2, PSA 94.6, QED 0.45
Compound (SMILES): O=C(O)C1CN(C2CCC3(Cc4ccccc4Oc4ccccc43)C2)C1
InChIKey: IRGGYSVFJCBILG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 transfected in bactosome expression system by spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.43, ALogP 3.84, HBA 3, HBD 1, PSA 49.77, QED 0.89
Compound (SMILES): CNCCC(c1ccccc1)c1ccc(O)c2ccc(OCCN3CCCC3)cc12
InChIKey: ZXMRPSJTSMBYHQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 404.55, ALogP 4.76, HBA 4, HBD 2, PSA 44.73, QED 0.54
Compound (SMILES): N[C@@H]1CCSSCC[C@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: BYRWDJKBMMPGOL-VSKRKVRLSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of catalytic activity of human recombinant aminopeptidase N expressed in HEK293 cells
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 560.7, ALogP 1.35, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): O=C(O)C1CCN(C2CCC3(C2)C(=O)c2cc(F)ccc2Sc2ccccc23)CC1
InChIKey: GSUXFSXZSCBDQK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity against human histamine H1 receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 425.53, ALogP 4.76, HBA 4, HBD 1, PSA 57.61, QED 0.75
Compound (SMILES): CNCCN(c1ccccc1)c1ccc(OCCN2CCCC2)cc1
InChIKey: LBBBRPSDINTRFT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki > 70 nM (pChEMBL 7.15500020980835)
Descriptors: MW 339.48, ALogP 3.52, HBA 4, HBD 1, PSA 27.74, QED 0.76
Compound (SMILES): CNCCCN(c1ccccc1)c1ccc(OCCN2CCCC2)cc1
InChIKey: XNCBCWQLSZMOOC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki > 70 nM (pChEMBL 7.15500020980835)
Descriptors: MW 353.51, ALogP 3.91, HBA 4, HBD 1, PSA 27.74, QED 0.66
Compound (SMILES): COc1cc(NC(=O)c2cncc(-c3ccc(Cl)cc3)n2)cc(OC)c1
InChIKey: CVPCOUAWFKLXEO-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human recombinant NaV1.2 by electrophysiology
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 369.81, ALogP 4.07, HBA 5, HBD 1, PSA 73.34, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)c2cncc(-c3ccc(Cl)cc3)n2)c1
InChIKey: ZJSGQXWOWAVZPO-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human recombinant NaV1.2 by electrophysiology
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 323.78, ALogP 4.36, HBA 3, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cncc(-c3ccc(Cl)cc3)n2)c1
InChIKey: QFMYRESYPSSSRX-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human recombinant NaV1.2 by electrophysiology
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 337.81, ALogP 4.67, HBA 3, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): N[C@H]1CCSSCC[C@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: BYRWDJKBMMPGOL-BDTNDASRSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of catalytic activity of human recombinant aminopeptidase N expressed in HEK293 cells
Measurement: Ki = 3588 nM (pChEMBL 5.449999809265137)
Descriptors: MW 560.7, ALogP 1.35, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): N[C@H]1CCSSCC[C@@H](C(=O)NCc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: BLMYSIXWZPOZOC-ACRUOGEOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of catalytic activity of human recombinant aminopeptidase N expressed in HEK293 cells
Measurement: Ki = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 502.66, ALogP 1.72, HBA 7, HBD 5, PSA 133.55, QED 0.39
Compound (SMILES): Cc1ccc(-n2c(-c3ccc(Cl)cc3)n[nH]c2=S)c(C)c1
InChIKey: GVWFFULEODWIHN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 315.83, ALogP 4.87, HBA 3, HBD 1, PSA 33.61, QED 0.68
Compound (SMILES): CC(CCN(C)C)OC(=O)c1ccc(C(C)c2ccccc2)o1
InChIKey: UQKRKNYMJLVFPM-UHFFFAOYSA-N
Target: MBT domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05BQ5
Assay: Inhibition of MBTD1 by alpha-screening
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 315.41, ALogP 3.93, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): Cn1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CCNCC3)ccc21
InChIKey: IKUNVINCAHHDMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]LSD from human cloned 5HT1B receptor expressed in human HeLa cells
Measurement: Ki = 3624 nM (pChEMBL 5.440000057220459)
Descriptors: MW 406.51, ALogP 2.97, HBA 6, HBD 1, PSA 67.23, QED 0.57
Compound (SMILES): O=C(O)[C@@H]1CCCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: GJQONOYIKURBSD-IYRGYZHQSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity against human histamine H1 receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 375.51, ALogP 4.42, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): O=C(O)CC1CCN(C2CCC3(Cc4ccccc4Cc4ccccc43)C2)CC1
InChIKey: XNPQDIOALLTRKK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity against human histamine H1 receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 389.54, ALogP 4.81, HBA 2, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): CNCCC(c1ccccc1)c1ccc(OCCN2CCCC2)cc1
InChIKey: JOSMNLLYOHOBPW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki > 70 nM (pChEMBL 7.15500020980835)
Descriptors: MW 338.49, ALogP 3.9, HBA 3, HBD 1, PSA 24.5, QED 0.75
Compound (SMILES): CNCCCC(c1ccccc1)c1ccc(OCCN2CCCC2)cc1
InChIKey: FJSAHHQJVCHRGE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki > 70 nM (pChEMBL 7.15500020980835)
Descriptors: MW 352.52, ALogP 4.29, HBA 3, HBD 1, PSA 24.5, QED 0.65
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1cncc(-c2ccc(Cl)cc2)n1
InChIKey: DMUGWPYKKXFQFR-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse NaV1.8 expressed in HEK293 cells by isotopic efflux assay
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 372.26, ALogP 4.42, HBA 3, HBD 1, PSA 54.88, QED 0.72
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1OC
InChIKey: VHFBRSZCMAZULY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 378.2, ALogP 4.29, HBA 5, HBD 1, PSA 56.27, QED 0.73
Compound (SMILES): N[C@H]1CCSSC[C@@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: VZYRMNZEFCZSER-BVSLBCMMSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Inhibition of recombinant full length human IRAP expressed in HEK293T cells assessed as substrate cleavage using Leu-MCA as substrate by fluorogenic assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 560.7, ALogP 1.35, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): O=S(=O)(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccccc1
InChIKey: HETUYJXLUQLEKI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 catalytic domain (Tyr104 to Asn274 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 349.42, ALogP 4.03, HBA 3, HBD 2, PSA 74.85, QED 0.58
Compound (SMILES): CN(Cc1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1Cc1ccncc1)c1ccccc1
InChIKey: JBMFBKALKQFKHF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 471.95, ALogP 4.21, HBA 6, HBD 1, PSA 75.92, QED 0.4
Compound (SMILES): O=C(O)C1(F)CCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)CC1
InChIKey: VCLTUEPMXZBALZ-FHZUCYEKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 transfected in bactosome expression system by spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.5, ALogP 4.51, HBA 2, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): O=C(O)C1(O)CCN(C2CCC3(Cc4ccccc4Cc4ccccc43)C2)CC1
InChIKey: IYAJUPFWKMPDJJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity against human histamine H1 receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 391.51, ALogP 3.54, HBA 3, HBD 2, PSA 60.77, QED 0.82
Compound (SMILES): N[C@H]1CCSSC[C@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: VZYRMNZEFCZSER-ILWGZMRPSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of catalytic activity of human recombinant aminopeptidase N expressed in HEK293 cells
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 560.7, ALogP 1.35, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): N[C@H]1CCSSC[C@@H](C(=O)NCc2ccccc2)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: HDKPJLJQBLITCN-JBACZVJFSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of catalytic activity of human recombinant aminopeptidase N expressed in HEK293 cells
Measurement: Ki = 48900 nM (pChEMBL 4.309999942779541)
Descriptors: MW 502.66, ALogP 1.72, HBA 7, HBD 5, PSA 133.55, QED 0.39
Compound (SMILES): CCN(CC)CCCNS(=O)(=O)c1cc(OC)ccc1OC
InChIKey: XDTXBRPWMNLHTI-UHFFFAOYSA-N
Target: MBT domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05BQ5
Assay: Inhibition of MBTD1 by alpha-screening
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.45, ALogP 1.71, HBA 5, HBD 1, PSA 67.87, QED 0.66
Compound (SMILES): CC1(C(=O)O)CCN(C2CCC3(Cc4ccccc4Cc4ccccc43)C2)CC1
InChIKey: HDDLHPPRMNRBQB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity against human histamine H1 receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 389.54, ALogP 4.81, HBA 2, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): O=C(O)C1CCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)CC1
InChIKey: YSGLQQUCJIOYSX-TUXUZCGSSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 transfected in bactosome expression system by spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.51, ALogP 4.42, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCCc2ccccc2)c1
InChIKey: OOOHDCHGOXCPHM-ICSRJNTNSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS
Measurement: Ki = 18170 nM (pChEMBL 4.739999771118164)
Descriptors: MW 353.51, ALogP 1.52, HBA 5, HBD 4, PSA 75, QED 0.51
Compound (SMILES): N[C@H]1CCSSC[C@@H](C(=O)NCc2cccnc2)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: SNCYCTKIOIXNDQ-IHPCNDPISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of catalytic activity of human recombinant aminopeptidase N expressed in HEK293 cells
Measurement: Ki = 9217 nM (pChEMBL 5.039999961853027)
Descriptors: MW 503.65, ALogP 1.12, HBA 8, HBD 5, PSA 146.44, QED 0.38
Compound (SMILES): N[C@H]1CCSSCC[C@@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: ANIBETHRRCCYKY-PMVMPFDFSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of catalytic activity of human recombinant aminopeptidase N expressed in HEK293 cells
Measurement: Ki = 5436 nM (pChEMBL 5.260000228881836)
Descriptors: MW 574.73, ALogP 1.74, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): CC(C)n1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CCNCC3)ccc21
InChIKey: YKEFFXDXDCCGLC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]LSD from human cloned 5HT1B receptor expressed in human HeLa cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 434.57, ALogP 4.01, HBA 6, HBD 1, PSA 67.23, QED 0.53
Compound (SMILES): O=C(O)C1=CCN(C2CCC3(Cc4ccccc4Cc4ccccc43)C2)CC1
InChIKey: VFKIKYZNUCGJGD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity against human histamine H1 receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 373.5, ALogP 4.34, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): O=C(O)C1=CCCN(C2CCC3(Cc4cc(F)ccc4Cc4ccccc43)C2)C1
InChIKey: PXJLHYOGLFJGQN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity against human histamine H1 receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 391.49, ALogP 4.48, HBA 2, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): O=C(NCc1cccnc1N1CCCC1)c1cncc(-c2ccc(Cl)cc2)n1
InChIKey: XUEHBVFEQMVDHJ-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human recombinant NaV1.2 by electrophysiology
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 393.88, ALogP 3.72, HBA 5, HBD 1, PSA 71.01, QED 0.71
Compound (SMILES): CCOc1ccc(-c2cncc(C(=O)Nc3cc(C)cc(C)c3)n2)cc1
InChIKey: KFGUDEORIBZTGM-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human recombinant NaV1.2 by electrophysiology
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 347.42, ALogP 4.41, HBA 4, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): N[C@H]1CCSSCC[C@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: ANIBETHRRCCYKY-ACIOBRDBSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of catalytic activity of human recombinant aminopeptidase N expressed in HEK293 cells
Measurement: Ki = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 574.73, ALogP 1.74, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): CN1CCN(c2ccc3[nH]nc(S(=O)(=O)c4ccccc4)c3c2)CC1
InChIKey: SVLOBFJUUCMSOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]LSD from human cloned 5HT1B receptor expressed in human HeLa cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 356.45, ALogP 2.15, HBA 5, HBD 1, PSA 69.3, QED 0.78
Compound (SMILES): CC(C)Cn1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CCNCC3)ccc21
InChIKey: JJOOPJBXZHKRLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]LSD from human cloned 5HT1B receptor expressed in human HeLa cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 448.59, ALogP 4.09, HBA 6, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): O=C(O)C1=CCCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: SKOALCKWENTDHG-TUXUZCGSSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 transfected in bactosome expression system by spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.5, ALogP 4.34, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1.Cl
InChIKey: VMKLHBDAKACSJD-XLCHORMMSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginine as substrate assessed as NO production by hemoglobin capture assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 371.5, ALogP 1.66, HBA 5, HBD 4, PSA 75, QED 0.5
Compound (SMILES): CCOc1ccc(-c2cncc(C(=O)Nc3cccc(C)c3)n2)cc1
InChIKey: MDLXULGUOHLVMN-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human recombinant NaV1.2 by electrophysiology
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 333.39, ALogP 4.1, HBA 4, HBD 1, PSA 64.11, QED 0.76
Compound (SMILES): CCOc1ccc(-c2cncc(C(=O)NCc3ccccc3C)n2)cc1
InChIKey: ONXXBNABQCHJHC-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human recombinant NaV1.2 by electrophysiology
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 347.42, ALogP 3.78, HBA 4, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): C1=C(c2cccnc2)CC2CCC1CN2Cc1ccccc1
InChIKey: CRKOAXCURNCJRQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Partial agonist activity at rat alpha3beta4 nAChR expressed in HEK292 cells assessed as increase of calcium influx by FLIPR assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 290.41, ALogP 4.15, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)c1nn(Cc2ccccc2)c2ccc(N3CCNCC3)cc12
InChIKey: CPKUIKQUAANRIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]LSD from human cloned 5HT1B receptor expressed in human HeLa cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 482.61, ALogP 4.48, HBA 6, HBD 1, PSA 67.23, QED 0.4
Compound (SMILES): O=C(O)C1(F)CCCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: UOSUQZZICNGJPM-QNVARPAVSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity against human histamine H1 receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 393.5, ALogP 4.51, HBA 2, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): COC(=O)C1=CCCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: FAXDKDSDNWXAIS-NASUQTAISA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity against human histamine H1 receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 387.52, ALogP 4.43, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): O=C(O)C1=CCCN(C2CC[C@@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: SKOALCKWENTDHG-NRWPOFLRSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity against human histamine H1 receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 373.5, ALogP 4.34, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): FC(F)(F)c1nc2ccccc2n2c(-c3ccc(Cl)cc3)nnc12
InChIKey: PEOTYDSXVIEYAM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.72, ALogP 4.62, HBA 4, HBD 0, PSA 43.08, QED 0.5
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cncc(-c3ccc(C#N)cc3)n2)c1
InChIKey: UFTSEYQJZURHKC-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human recombinant NaV1.2 by electrophysiology
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 328.38, ALogP 3.88, HBA 4, HBD 1, PSA 78.67, QED 0.79
Compound (SMILES): CC(C)Oc1cccc(NC(=O)c2cncc(-c3ccc(C#N)cc3)n2)c1
InChIKey: RYIJDTIIDWSMQI-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human recombinant NaV1.2 by electrophysiology
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 358.4, ALogP 4.05, HBA 5, HBD 1, PSA 87.9, QED 0.74
Compound (SMILES): C=CCCCCCCCCC(=O)O
InChIKey: FRPZMMHWLSIFAZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 184.28, ALogP 3.38, HBA 1, HBD 1, PSA 37.3, QED 0.44
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(/N=N/c3c(O)ccc4ccccc34)c2)c1-c1ccccc1
InChIKey: ZVBBHIJHPAUAJY-XAHDOWKMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by Lineweaver-Burke plot analysis
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 668.72, ALogP 5.74, HBA 13, HBD 3, PSA 204.11, QED 0.1
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(/N=N/c3ccc(O)cc3)c2)c1-c1ccccc1
InChIKey: XQIPHDFBSIMLKC-NVQSTNCTSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by Lineweaver-Burke plot analysis
Measurement: Ki = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 618.66, ALogP 4.59, HBA 13, HBD 3, PSA 204.11, QED 0.12
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(NN=C(C(C)=O)C(C)=O)c2)c1-c1ccccc1
InChIKey: KYWMOFHTUPLELW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by Lineweaver-Burke plot analysis
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 624.66, ALogP 2.41, HBA 14, HBD 3, PSA 217.69, QED 0.07
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(N/N=C(\C(C)=O)C(=O)c3ccccc3)c2)c1-c1ccccc1
InChIKey: XPTKRUAPMUPOHI-JWHWKPFMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by Lineweaver-Burke plot analysis
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 686.73, ALogP 3.71, HBA 14, HBD 3, PSA 217.69, QED 0.04
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(NN=C(C(=O)c3ccccc3)C(=O)c3ccccc3)c2)c1-c1ccccc1
InChIKey: BHZPYWAXMFSBDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by Lineweaver-Burke plot analysis
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 748.8, ALogP 5, HBA 14, HBD 3, PSA 217.69, QED 0.04
Compound (SMILES): CCOC(=O)/C(=N/Nc1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)OCC)c2-c2ccccc2)c1)C(=O)c1ccccc1
InChIKey: ALGAPFGAIHDCTQ-YRRMYEEHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by Lineweaver-Burke plot analysis
Measurement: Ki = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 716.76, ALogP 3.68, HBA 15, HBD 3, PSA 226.92, QED 0.04
Compound (SMILES): CCOC(=O)/C(=N/Nc1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)OCC)c2-c2ccccc2)c1)C(C)=O
InChIKey: PMZLKZPZQZYRDP-AJBULDERSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by Lineweaver-Burke plot analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 654.69, ALogP 2.39, HBA 15, HBD 3, PSA 226.92, QED 0.07
Compound (SMILES): CCOC(=O)C(=NNc1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)OCC)c2-c2ccccc2)c1)C(=O)OCC
InChIKey: IUCTWWGACJISNV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by Lineweaver-Burke plot analysis
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 684.71, ALogP 2.36, HBA 16, HBD 3, PSA 236.15, QED 0.05
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(N/N=C(/C(C)=O)C(=O)OC(C)(C)C)c2)c1-c1ccccc1
InChIKey: FXEZJYUGERELLE-HWIUFGAZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by Lineweaver-Burke plot analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 682.74, ALogP 3.17, HBA 15, HBD 3, PSA 226.92, QED 0.07
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc3c2cc(C)n3CC(C)=O)c1-c1ccccc1
InChIKey: SXHIGFDZDJWQOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by Lineweaver-Burke plot analysis
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 607.67, ALogP 3.32, HBA 12, HBD 2, PSA 181.16, QED 0.19
Compound (SMILES): CCOC(=O)Cn1nc(-c2ccc(C)cc2)ccc1=O
InChIKey: CKVHJJWMNSGPNV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 272.3, ALogP 1.78, HBA 5, HBD 0, PSA 61.19, QED 0.8
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccccc2C1=O
InChIKey: CRDNMYFJWFXOCH-YPKPFQOOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.27, ALogP 2.66, HBA 3, HBD 2, PSA 58.2, QED 0.72