lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCCCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCCC=C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCCC=C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCCC=C)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: RAUFZSONDVIFLE-NJJRCNQASA-N
Target: Phospholipid-transporting ATPase ABCA1 (SINGLE PROTEIN), Mus musculus
UniProt: P41233
Assay: Induction of ABCA1-mediated [3H]cholesterol efflux in mouse J774 macrophages after 4 hrs
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 2820.46
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](C(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N2
InChIKey: LUTVWUSTZDNDRX-BTBSYTIGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]OT from oxytocin receptor expressed in COS1 cells
Measurement: Ki = 1404 nM (pChEMBL 5.849999904632568)
Descriptors: MW 976.15, ALogP -3.31, HBA 14, HBD 11, PSA 359.52, QED 0.08
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)N[C@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)N2
InChIKey: IMVJIHATGBYZHB-CVNWVNAISA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]OT from oxytocin receptor expressed in COS1 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 1374.57
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@H]2CCCN2C(=O)[C@@H](CC(C)C)NC(=O)CN)CSSC[C@H](C(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
InChIKey: XTBKTMLALBDASM-DNWBJGQSSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]OT from oxytocin receptor expressed in COS1 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 1008.19
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@H](CC(C)C)NCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O
InChIKey: DWNKABKAGUQWQK-GQJHTENYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]OT from oxytocin receptor expressed in COS1 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 979.2, ALogP -3.18, HBA 15, HBD 12, PSA 382.46, QED 0.05
Compound (SMILES): C[C@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)c2c1oc1cc(O)ccc21
InChIKey: HSGLIAUFPWNLPF-GTXQTCRKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells by fluorescent polarization assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 312.45, ALogP 6.12, HBA 2, HBD 1, PSA 33.37, QED 0.64
Compound (SMILES): C[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)c2c1oc1c(C=O)c(O)c(O)cc21
InChIKey: NVDJGYXDFMEUPO-KGFDFFDMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells by fluorescent polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 356.46, ALogP 5.64, HBA 4, HBD 2, PSA 70.67, QED 0.51
Compound (SMILES): C[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)C2=C3C=C(O)C(=O)C(Br)=C3OC21O
InChIKey: ZCVJDIGTJQUZTR-LAVRNSLPSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells by fluorescent polarization assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 423.35, ALogP 4.9, HBA 4, HBD 2, PSA 66.76, QED 0.58
Compound (SMILES): C[C@@H]1CCCC(C)(C)C12CC[C@H](C)c1oc3c(Br)c(O)c(O)cc3c12
InChIKey: PUQKUJIJCMJUNB-DORUZBFSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells by fluorescent polarization assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 407.35, ALogP 6.59, HBA 3, HBD 2, PSA 53.6, QED 0.48
Compound (SMILES): COc1ccc2c3c(oc2c1Br)[C@H](C)CC[C@H]1C(C)(C)CCC[C@]31C
InChIKey: BVANDEYLFYDUIB-DHZVRSILSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells by fluorescent polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.38, ALogP 7.19, HBA 2, HBD 0, PSA 22.37, QED 0.5
Compound (SMILES): C[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)c2c1oc1c(Br)c(O)ccc21
InChIKey: QQBHOLDWCSMYKY-RKFVTTHHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells by fluorescent polarization assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 391.35, ALogP 6.88, HBA 2, HBD 1, PSA 33.37, QED 0.53
Compound (SMILES): C[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)c2c1oc1ccc(O)cc21
InChIKey: IPVKAMBUMZEMPI-JRQSSSKMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells by fluorescent polarization assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 312.45, ALogP 6.12, HBA 2, HBD 1, PSA 33.37, QED 0.64
Compound (SMILES): C[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)c2c1oc1cc(O)ccc21
InChIKey: HSGLIAUFPWNLPF-JRQSSSKMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells by fluorescent polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.45, ALogP 6.12, HBA 2, HBD 1, PSA 33.37, QED 0.64
Compound (SMILES): CC1(C)CCC[C@]2(C)C3=C4C=C(O)C(=O)C=C4OC3(O)CC[C@@H]12
InChIKey: CGSZBQDQBBXYPN-SIYBWXAISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells by fluorescent polarization assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 316.4, ALogP 3.54, HBA 4, HBD 2, PSA 66.76, QED 0.72
Compound (SMILES): COc1cc2c3c(oc2c(C=O)c1OC)CC[C@H]1C(C)(C)CCC[C@]31C
InChIKey: LTJDXRUTQIEAAJ-JTSKRJEESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells by fluorescent polarization assay
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 356.46, ALogP 5.29, HBA 4, HBD 0, PSA 48.67, QED 0.7
Compound (SMILES): CC1(C)CCC[C@]2(C)c3c(oc4c(C=O)c(O)c(O)cc34)CC[C@@H]12
InChIKey: YFEFNNZGSCKYFS-YWZLYKJASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells by fluorescent polarization assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 328.41, ALogP 4.69, HBA 4, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): COc1cc2c3c(oc2c(C=O)c1O)CC[C@H]1C(C)(C)CCC[C@]31C
InChIKey: UNOCIOJGYNKLOV-KKSFZXQISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells by fluorescent polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 342.44, ALogP 4.99, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): CC1(C)CCC[C@]2(C)c3c(oc4c(C(N)=O)c(O)c(O)cc34)CC[C@@H]12
InChIKey: DMLBHPHELLAETA-RBZFPXEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells by fluorescent polarization assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 343.42, ALogP 3.97, HBA 4, HBD 3, PSA 96.69, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
InChIKey: RRZXIRBKKLTSOM-XPNPUAGNSA-N
Target: Thiosulfate sulfurtransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16762
Assay: Inhibition of native rhodanese (unknown origin) assessed as reduction in rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 873.09, ALogP 5.38, HBA 14, HBD 3, PSA 170.06, QED 0.21
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1
InChIKey: RBKASMJPSJDQKY-RBFSKHHSSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: DRUGMATRIX: Histamine H2 radioligand binding (ligand: [125I] Aminopotentidine)
Measurement: IC50 = 14120 nM (pChEMBL 4.849999904632568)
Descriptors: MW 624.87, ALogP 5.46, HBA 8, HBD 0, PSA 72.88, QED 0.39
Compound (SMILES): CCN(CC)CCOCCC1=CCC2CC1C2(C)C
InChIKey: BZRYYBWNOUALTQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: DRUGMATRIX: Potassium Channel HERG radioligand binding (ligand: [3H] Astemizole)
Measurement: IC50 = 5902.4 nM (pChEMBL 5.230000019073486)
Descriptors: MW 265.44, ALogP 3.73, HBA 2, HBD 0, PSA 12.47, QED 0.49
Compound (SMILES): Cc1ccc(/C(N)=N/O)cc1
InChIKey: NKJXMLIWSJATEE-UHFFFAOYSA-N
Target: BiP isoform A (SINGLE PROTEIN), Glycine max
UniProt: Q39830
Assay: Inhibition of soybean lipoxygenase at by UV spectrophotometry
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 150.18, ALogP 1.09, HBA 2, HBD 2, PSA 58.61, QED 0.27
Compound (SMILES): CC(C)Nc1nc(Cc2ccc(Cl)cc2)no1
InChIKey: HYRASFNUZPQBNT-UHFFFAOYSA-N
Target: BiP isoform A (SINGLE PROTEIN), Glycine max
UniProt: Q39830
Assay: Inhibition of soybean lipoxygenase at by UV spectrophotometry
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 251.72, ALogP 3.13, HBA 4, HBD 1, PSA 50.95, QED 0.91
Compound (SMILES): CC(C)Nc1nc(C2CCCCC2)no1
InChIKey: KXOJVGOYKZZPCF-UHFFFAOYSA-N
Target: BiP isoform A (SINGLE PROTEIN), Glycine max
UniProt: Q39830
Assay: Inhibition of soybean lipoxygenase at by UV spectrophotometry
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 209.29, ALogP 2.94, HBA 4, HBD 1, PSA 50.95, QED 0.83
Compound (SMILES): Cc1ccc(-c2noc(NC3CCCCC3)n2)cc1
InChIKey: OAWMPZNIAQDKHR-UHFFFAOYSA-N
Target: BiP isoform A (SINGLE PROTEIN), Glycine max
UniProt: Q39830
Assay: Inhibition of soybean lipoxygenase at by UV spectrophotometry
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 257.34, ALogP 3.79, HBA 4, HBD 1, PSA 50.95, QED 0.91
Compound (SMILES): Clc1ccc(Cc2noc(NC3CCCCC3)n2)cc1
InChIKey: VCSRCHPCFSFVRM-UHFFFAOYSA-N
Target: BiP isoform A (SINGLE PROTEIN), Glycine max
UniProt: Q39830
Assay: Inhibition of soybean lipoxygenase at by UV spectrophotometry
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 291.78, ALogP 4.06, HBA 4, HBD 1, PSA 50.95, QED 0.92
Compound (SMILES): O=[N+]([O-])c1ccc(Cc2noc(NC3CCCCC3)n2)cc1
InChIKey: SZPNFLXMUVATRN-UHFFFAOYSA-N
Target: BiP isoform A (SINGLE PROTEIN), Glycine max
UniProt: Q39830
Assay: Inhibition of soybean lipoxygenase at by UV spectrophotometry
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 302.33, ALogP 3.31, HBA 6, HBD 1, PSA 94.09, QED 0.67
Compound (SMILES): Cc1ccc(-c2noc(NCCCN(C)C)n2)cc1
InChIKey: GXHJNIKPFBFAPO-UHFFFAOYSA-N
Target: BiP isoform A (SINGLE PROTEIN), Glycine max
UniProt: Q39830
Assay: Inhibition of soybean lipoxygenase at by UV spectrophotometry
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 260.34, ALogP 2.41, HBA 5, HBD 1, PSA 54.19, QED 0.81
Compound (SMILES): CC(=O)N(c1nc(-c2cccc([N+](=O)[O-])c2)no1)C(C)C
InChIKey: CLGVEPIOMRKLOU-UHFFFAOYSA-N
Target: BiP isoform A (SINGLE PROTEIN), Glycine max
UniProt: Q39830
Assay: Inhibition of soybean lipoxygenase at by UV spectrophotometry
Measurement: IC50 = 58500 nM (pChEMBL 4.230000019073486)
Descriptors: MW 290.28, ALogP 2.41, HBA 6, HBD 0, PSA 102.37, QED 0.63
Compound (SMILES): CC(=O)N(c1nc(-c2ccc([N+](=O)[O-])cc2)no1)C1CCCCC1
InChIKey: JGLVLGUHVDHGND-UHFFFAOYSA-N
Target: BiP isoform A (SINGLE PROTEIN), Glycine max
UniProt: Q39830
Assay: Inhibition of soybean lipoxygenase at by UV spectrophotometry
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 330.34, ALogP 3.33, HBA 6, HBD 0, PSA 102.37, QED 0.63
Compound (SMILES): CC(=O)N(c1nc(Cc2ccc(Cl)cc2)no1)C1CCCCC1
InChIKey: JRWFFFFZVBYDMZ-UHFFFAOYSA-N
Target: BiP isoform A (SINGLE PROTEIN), Glycine max
UniProt: Q39830
Assay: Inhibition of soybean lipoxygenase at by UV spectrophotometry
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 333.82, ALogP 4, HBA 4, HBD 0, PSA 59.23, QED 0.85
Compound (SMILES): CN(C)CCN1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)CC1
InChIKey: NRZHWWVFFNPRMV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 608.64, ALogP 4.94, HBA 8, HBD 1, PSA 63.66, QED 0.38
Compound (SMILES): OCCN1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)CC1
InChIKey: DGBYTQSMHNWONG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 581.57, ALogP 4.37, HBA 8, HBD 2, PSA 80.65, QED 0.42
Compound (SMILES): CN(C)CCN(C)c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIKey: LXGUQYLBTQNGHK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 2667 nM (pChEMBL 5.570000171661377)
Descriptors: MW 553.56, ALogP 5.26, HBA 7, HBD 1, PSA 60.42, QED 0.4
Compound (SMILES): CC(=O)NC1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)C1
InChIKey: IIVNLXXBFIWTOK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 579.55, ALogP 4.97, HBA 7, HBD 2, PSA 86.28, QED 0.41
Compound (SMILES): NC1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)C1
InChIKey: MQZNVVGXQUUFML-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 537.51, ALogP 4.8, HBA 7, HBD 2, PSA 83.2, QED 0.46
Compound (SMILES): CC(=O)N(C)C1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)C1
InChIKey: AWFVISZDKAPGAO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 593.58, ALogP 5.32, HBA 7, HBD 1, PSA 77.49, QED 0.4
Compound (SMILES): CNC1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)C1
InChIKey: VXNXKOQHRMWNCX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 551.54, ALogP 5.06, HBA 7, HBD 2, PSA 69.21, QED 0.43
Compound (SMILES): CN(C)[C@@H]1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)C1
InChIKey: PKILCYFBQFTXGK-LJQANCHMSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 565.57, ALogP 5.4, HBA 7, HBD 1, PSA 60.42, QED 0.42
Compound (SMILES): CN(C)[C@H]1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)C1
InChIKey: PKILCYFBQFTXGK-IBGZPJMESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 565.57, ALogP 5.4, HBA 7, HBD 1, PSA 60.42, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N1CCCC(Nc2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)C1
InChIKey: CJEGOASZCHMBGO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 651.66, ALogP 7.07, HBA 8, HBD 2, PSA 95.51, QED 0.28
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(NC3CCCNC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: VZAFKJMMFIFKPS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 551.54, ALogP 5.42, HBA 7, HBD 3, PSA 78, QED 0.37
Compound (SMILES): CN1CCCC(Nc2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)C1
InChIKey: UKGUYMZTTOHLED-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 565.57, ALogP 5.76, HBA 7, HBD 2, PSA 69.21, QED 0.38
Compound (SMILES): CN(c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2)C1CCCN(C(=O)OC(C)(C)C)C1
InChIKey: UYKWYCSLAOFZHJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 665.68, ALogP 7.09, HBA 8, HBD 1, PSA 86.72, QED 0.29
Compound (SMILES): CN(c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2)C1CCCNC1
InChIKey: UNQRZPZKFDHQJJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 565.57, ALogP 5.45, HBA 7, HBD 2, PSA 69.21, QED 0.4
Compound (SMILES): CN1CCCC(N(C)c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)C1
InChIKey: GBYAZONQWPEDEC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 579.59, ALogP 5.79, HBA 7, HBD 1, PSA 60.42, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)N1CCCCC1CNc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIKey: QBAAPNYTIXKOSR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 665.68, ALogP 7.46, HBA 8, HBD 2, PSA 95.51, QED 0.26
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(NCC3CCCCN3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: VZEJNYBCKKADCX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 565.57, ALogP 5.81, HBA 7, HBD 3, PSA 78, QED 0.33
Compound (SMILES): CN1CCCCC1CNc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIKey: JZNBBUHXLHNYJX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 1756 nM (pChEMBL 5.75)
Descriptors: MW 579.59, ALogP 6.15, HBA 7, HBD 2, PSA 69.21, QED 0.34
Compound (SMILES): O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1cccc(C(F)(F)F)c1
InChIKey: AFCDUJHJWVOHTF-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 351.26, ALogP 4.15, HBA 4, HBD 1, PSA 68.02, QED 0.72
Compound (SMILES): CC(CCc1ccc(Oc2ccc(OC(C)C)nc2)cc1)NC(=O)C1CC1
InChIKey: ZKLUUIYEAKAKIE-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of N-terminal His-tagged human recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 368.48, ALogP 4.51, HBA 4, HBD 1, PSA 60.45, QED 0.71
Compound (SMILES): CC(C)Oc1ccc(Oc2ccc(CC[C@H](C)NC(=O)C3CC3)cc2)cn1
InChIKey: ZKLUUIYEAKAKIE-INIZCTEOSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of N-terminal His-tagged human recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 368.48, ALogP 4.51, HBA 4, HBD 1, PSA 60.45, QED 0.71
Compound (SMILES): CC(CCc1ccc(Oc2ccc(OC(C)C)nc2)cc1)NC(N)=O
InChIKey: RIGADVBJTCKTTQ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of N-terminal His-tagged human recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 343.43, ALogP 3.65, HBA 4, HBD 2, PSA 86.47, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](C)CO[C@H]1CC[C@H](Oc2ccc(OC(C)C)nc2)CC1
InChIKey: CAVRJORLAWGDBN-XIRDDKMYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of N-terminal His-tagged human recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 350.46, ALogP 3.1, HBA 5, HBD 1, PSA 69.68, QED 0.78
Compound (SMILES): CC(=O)NCCC[C@H]1OC[C@H](Oc2ccc(OCc3ccccc3)cc2)CO1
InChIKey: CJOWXYBQBCABKM-HZCBDIJESA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of N-terminal His-tagged rat recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.46, ALogP 3.3, HBA 5, HBD 1, PSA 66.02, QED 0.67
Compound (SMILES): CC(=O)NCCC[C@H]1OC[C@H](Oc2ccc(OC3CCCC3)cc2)CO1
InChIKey: LKVHUUGGRUJFML-MXVIHJGJSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of N-terminal His-tagged rat recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 363.45, ALogP 3.04, HBA 5, HBD 1, PSA 66.02, QED 0.72
Compound (SMILES): CC(=O)NCCC[C@H]1OC[C@H](Oc2ccc(OCc3ccccc3)cn2)CO1
InChIKey: SWCJEMIHSBXCCO-XUTJKUGGSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of N-terminal His-tagged rat recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 386.45, ALogP 2.7, HBA 6, HBD 1, PSA 78.91, QED 0.67
Compound (SMILES): CC(=O)NCCCc1ccc(Oc2ccc(OC3CCCC3)cn2)cc1
InChIKey: ZLKMOUBQZRCJNB-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of N-terminal His-tagged rat recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.45, ALogP 4.26, HBA 4, HBD 1, PSA 60.45, QED 0.72
Compound (SMILES): CC(=O)NC(C)CCc1ccc(Oc2ccc(OC3CCCC3)cn2)cc1
InChIKey: JOPQLBJOBLLJOI-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of N-terminal His-tagged rat recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 368.48, ALogP 4.65, HBA 4, HBD 1, PSA 60.45, QED 0.74
Compound (SMILES): CC(=O)NC(C)CCc1ccc(Oc2ccc(OCc3ccccc3)cn2)cc1
InChIKey: FTJMPQXZDSMHGV-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of N-terminal His-tagged rat recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 390.48, ALogP 4.91, HBA 4, HBD 1, PSA 60.45, QED 0.56
Compound (SMILES): CC(=O)N[C@@H](C)CCc1ccc(Oc2ccc(OCc3ccccc3)cn2)cc1
InChIKey: FTJMPQXZDSMHGV-SFHVURJKSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of N-terminal His-tagged rat recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 390.48, ALogP 4.91, HBA 4, HBD 1, PSA 60.45, QED 0.56
Compound (SMILES): CC(=O)N[C@H](C)CCc1ccc(Oc2ccc(OCc3ccccc3)cn2)cc1
InChIKey: FTJMPQXZDSMHGV-GOSISDBHSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.48, ALogP 4.91, HBA 4, HBD 1, PSA 60.45, QED 0.56
Compound (SMILES): CC(=O)NC(C)CCc1ccc(Oc2ccc(OCc3ccccc3)nc2)cc1
InChIKey: AZMYOENOJLRPHJ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of N-terminal His-tagged rat recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 390.48, ALogP 4.91, HBA 4, HBD 1, PSA 60.45, QED 0.56
Compound (SMILES): CC(=O)NC(C)CCc1ccc(Oc2ccc(OC(C)C)cn2)cc1
InChIKey: NGIUAGMCGCGBQN-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of N-terminal His-tagged rat recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 342.44, ALogP 4.12, HBA 4, HBD 1, PSA 60.45, QED 0.78
Compound (SMILES): CC(=O)N[C@@H](C)CCc1ccc(Oc2ccc(OC(C)C)cn2)cc1
InChIKey: NGIUAGMCGCGBQN-HNNXBMFYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of N-terminal His-tagged rat recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 342.44, ALogP 4.12, HBA 4, HBD 1, PSA 60.45, QED 0.78
Compound (SMILES): CC(=O)N[C@@H](C)CCc1ccc(Oc2ccc(OC(C)C)nc2)cc1
InChIKey: CHLNWUAMDPEDES-HNNXBMFYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of N-terminal His-tagged rat recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 342.44, ALogP 4.12, HBA 4, HBD 1, PSA 60.45, QED 0.78
Compound (SMILES): CC(=O)N[C@H](C)CCc1ccc(Oc2ccc(OC(C)C)nc2)cc1
InChIKey: CHLNWUAMDPEDES-OAHLLOKOSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of N-terminal His-tagged rat recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.44, ALogP 4.12, HBA 4, HBD 1, PSA 60.45, QED 0.78
Compound (SMILES): CC(=O)NC(C)CCc1ccc(Oc2cnc(OC(C)C)nc2)cc1
InChIKey: LTBMBCDLCOTJSV-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of N-terminal His-tagged rat recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 343.43, ALogP 3.51, HBA 5, HBD 1, PSA 73.34, QED 0.79
Compound (SMILES): CC(=O)NC(C)CCc1ccc(Oc2ccc(OC(C)C)nn2)cc1
InChIKey: APNVLKPTTKDDIK-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of N-terminal His-tagged rat recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 343.43, ALogP 3.51, HBA 5, HBD 1, PSA 73.34, QED 0.79
Compound (SMILES): CC(=O)NC(C)CCc1ccc(OC2=NCC(OC(C)C)N=C2)cc1
InChIKey: OZBDMJFOUOENCC-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of N-terminal His-tagged rat recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.44, ALogP 2.76, HBA 5, HBD 1, PSA 72.28, QED 0.83
Compound (SMILES): CC(CCc1ccc(Oc2ccc(OC(C)C)nc2)cc1)NC=O
InChIKey: PTOSUWZZOPTDOD-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of N-terminal His-tagged rat recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 328.41, ALogP 3.73, HBA 4, HBD 1, PSA 60.45, QED 0.71
Compound (SMILES): COC(=O)NC(C)CCc1ccc(Oc2ccc(OC(C)C)nc2)cc1
InChIKey: XZINCLNTAXQIEI-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of N-terminal His-tagged rat recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 358.44, ALogP 4.34, HBA 5, HBD 1, PSA 69.68, QED 0.76
Compound (SMILES): CC(=O)N[C@@H](C)CC[C@H]1CC[C@H](Oc2ccc(OC(C)C)nc2)CC1
InChIKey: BGSSITZNPKHFTP-SZMVWBNQSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of N-terminal His-tagged human recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 348.49, ALogP 4.11, HBA 4, HBD 1, PSA 60.45, QED 0.77
Compound (SMILES): NCc1c[nH]c2ccc(F)cc12
InChIKey: LGLWMSAHNFEOHJ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO mediated taurine chlorination by microplate reader method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 164.18, ALogP 1.77, HBA 1, HBD 2, PSA 41.81, QED 0.66
Compound (SMILES): CCN(CC)Cc1c[nH]c2ccc(F)cc12
InChIKey: VOOUPDDJOZTCSD-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO mediated taurine chlorination by microplate reader method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 220.29, ALogP 3.15, HBA 1, HBD 1, PSA 19.03, QED 0.84
Compound (SMILES): CN1CCN(Cc2c[nH]c3ccc(F)cc23)CC1
InChIKey: AWTPQMDTRQRTGS-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO mediated taurine chlorination by microplate reader method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 247.32, ALogP 2.05, HBA 2, HBD 1, PSA 22.27, QED 0.88
Compound (SMILES): CNCCc1c[nH]c2ccc(F)cc12
InChIKey: AERGOPGHMOKOEI-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO mediated taurine chlorination by microplate reader method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 192.24, ALogP 2.07, HBA 1, HBD 2, PSA 27.82, QED 0.77
Compound (SMILES): CCNCCc1c[nH]c2ccc(F)cc12
InChIKey: GKPVFLDXGOMXHI-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO mediated taurine chlorination by microplate reader method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 206.26, ALogP 2.46, HBA 1, HBD 2, PSA 27.82, QED 0.74
Compound (SMILES): CCCNCCc1c[nH]c2ccc(F)cc12
InChIKey: PMEDGACUJJCVSG-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO mediated taurine chlorination by microplate reader method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 220.29, ALogP 2.85, HBA 1, HBD 2, PSA 27.82, QED 0.74
Compound (SMILES): CCCCNCCc1c[nH]c2ccc(F)cc12
InChIKey: NONLJDVFYRBQIM-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO mediated taurine chlorination by microplate reader method
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 234.32, ALogP 3.24, HBA 1, HBD 2, PSA 27.82, QED 0.74
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(F)cc12
InChIKey: BXYDWQABVPBLBU-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO mediated taurine chlorination by microplate reader method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 206.26, ALogP 2.41, HBA 1, HBD 1, PSA 19.03, QED 0.82
Compound (SMILES): CCN(CC)CCc1c[nH]c2ccc(F)cc12
InChIKey: LBJIPBJDJFZKIQ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO mediated taurine chlorination by microplate reader method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 234.32, ALogP 3.19, HBA 1, HBD 1, PSA 19.03, QED 0.84
Compound (SMILES): Fc1ccc2[nH]cc(CCN3CCCC3)c2c1
InChIKey: ORCITSDDHKMOSI-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO mediated taurine chlorination by microplate reader method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 232.3, ALogP 2.95, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): CN1CCN(CCc2c[nH]c3ccc(F)cc23)CC1
InChIKey: DYSROFDKMYNIJI-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO mediated taurine chlorination by microplate reader method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 261.34, ALogP 2.1, HBA 2, HBD 1, PSA 22.27, QED 0.91
Compound (SMILES): NCCCc1c[nH]c2ccc(F)cc12
InChIKey: JBFFCANWDYAYFN-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO mediated taurine chlorination by microplate reader method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 192.24, ALogP 2.2, HBA 1, HBD 2, PSA 41.81, QED 0.77
Compound (SMILES): CNCCCc1c[nH]c2ccc(F)cc12
InChIKey: FHVZMYFHYNYNKX-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO mediated taurine chlorination by microplate reader method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 206.26, ALogP 2.46, HBA 1, HBD 2, PSA 27.82, QED 0.74
Compound (SMILES): CCNCCCc1c[nH]c2ccc(F)cc12
InChIKey: HXOBAHABYJFGPI-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO mediated taurine chlorination by microplate reader method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 220.29, ALogP 2.85, HBA 1, HBD 2, PSA 27.82, QED 0.74
Compound (SMILES): CCCNCCCc1c[nH]c2ccc(F)cc12
InChIKey: DEEFEXAYMWHFED-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO mediated taurine chlorination by microplate reader method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 234.32, ALogP 3.24, HBA 1, HBD 2, PSA 27.82, QED 0.74
Compound (SMILES): CCCCNCCCc1c[nH]c2ccc(F)cc12
InChIKey: MQFZSQWLAAKTRJ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO mediated taurine chlorination by microplate reader method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 248.34, ALogP 3.63, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): CCN(CC)CCCc1c[nH]c2ccc(F)cc12
InChIKey: HOTFFUYSAGCIFI-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO mediated taurine chlorination by microplate reader method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 248.34, ALogP 3.58, HBA 1, HBD 1, PSA 19.03, QED 0.83
Compound (SMILES): Fc1ccc2[nH]cc(CCCN3CCCC3)c2c1
InChIKey: QDEHZSXIYWSRIW-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO mediated taurine chlorination by microplate reader method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 246.33, ALogP 3.34, HBA 1, HBD 1, PSA 19.03, QED 0.88
Compound (SMILES): CN1CCN(CCCc2c[nH]c3ccc(F)cc23)CC1
InChIKey: LTTKAOBFCJWJLA-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO mediated taurine chlorination by microplate reader method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 275.37, ALogP 2.49, HBA 2, HBD 1, PSA 22.27, QED 0.93
Compound (SMILES): NCCCCc1c[nH]c2ccc(F)cc12
InChIKey: PMRAIFHQGIJTTP-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO mediated taurine chlorination by microplate reader method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 206.26, ALogP 2.59, HBA 1, HBD 2, PSA 41.81, QED 0.74
Compound (SMILES): NCCCCCc1c[nH]c2ccc(F)cc12
InChIKey: GBOWZEQKUVRLJV-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO mediated taurine chlorination by microplate reader method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 220.29, ALogP 2.98, HBA 1, HBD 2, PSA 41.81, QED 0.75
Compound (SMILES): NCCCCCCc1c[nH]c2ccc(F)cc12
InChIKey: HOAAGGYRWKCCMG-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO mediated taurine chlorination by microplate reader method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 234.32, ALogP 3.37, HBA 1, HBD 2, PSA 41.81, QED 0.74
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCC[C@@H](C)O)CC[C@@H]23)C[C@H]1O
InChIKey: SWWBPPHPGINSED-JWHSEANYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]1alpha,25-(OH)2D3 from rat recombinant full length VDR
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 402.62, ALogP 5.31, HBA 3, HBD 3, PSA 60.69, QED 0.53
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)CCC[C@@H](C)O)CC[C@@H]23)C[C@H]1O
InChIKey: SWWBPPHPGINSED-QJMUACLXSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]1alpha,25-(OH)2D3 from rat recombinant full length VDR
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 402.62, ALogP 5.31, HBA 3, HBD 3, PSA 60.69, QED 0.53
Compound (SMILES): CC1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCC[C@H](C)O)CC[C@@H]23)C[C@H]1O
InChIKey: JWMNZSVRCJPIDT-AFEMGARHSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]1alpha,25-(OH)2D3 from rat recombinant full length VDR
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 404.64, ALogP 5.39, HBA 3, HBD 3, PSA 60.69, QED 0.56
Compound (SMILES): CC1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)CCC[C@H](C)O)CC[C@@H]23)C[C@H]1O
InChIKey: JWMNZSVRCJPIDT-IYKCXZOTSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]1alpha,25-(OH)2D3 from rat recombinant full length VDR
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 404.64, ALogP 5.39, HBA 3, HBD 3, PSA 60.69, QED 0.56
Compound (SMILES): CC1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCC[C@@H](C)O)CC[C@@H]23)C[C@H]1O
InChIKey: JWMNZSVRCJPIDT-VQBNRDDPSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]1alpha,25-(OH)2D3 from rat recombinant full length VDR
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 404.64, ALogP 5.39, HBA 3, HBD 3, PSA 60.69, QED 0.56
Compound (SMILES): CC1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)CCC[C@@H](C)O)CC[C@@H]23)C[C@H]1O
InChIKey: JWMNZSVRCJPIDT-WQPOGKBISA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]1alpha,25-(OH)2D3 from rat recombinant full length VDR
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 404.64, ALogP 5.39, HBA 3, HBD 3, PSA 60.69, QED 0.56
Compound (SMILES): CC1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCC[C@H](C)O)CC[C@@H]23)C[C@H]1O
InChIKey: JWMNZSVRCJPIDT-HCYPHWKYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]1alpha,25-(OH)2D3 from rat recombinant full length VDR
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 404.64, ALogP 5.39, HBA 3, HBD 3, PSA 60.69, QED 0.56
Compound (SMILES): CC1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)CCC[C@H](C)O)CC[C@@H]23)C[C@H]1O
InChIKey: JWMNZSVRCJPIDT-UMKWPMFHSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]1alpha,25-(OH)2D3 from rat recombinant full length VDR
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 404.64, ALogP 5.39, HBA 3, HBD 3, PSA 60.69, QED 0.56
Compound (SMILES): CC1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCC[C@@H](C)O)CC[C@@H]23)C[C@H]1O
InChIKey: JWMNZSVRCJPIDT-FCIYRXCYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]1alpha,25-(OH)2D3 from rat recombinant full length VDR
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 404.64, ALogP 5.39, HBA 3, HBD 3, PSA 60.69, QED 0.56
Compound (SMILES): CC1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)CCC[C@@H](C)O)CC[C@@H]23)C[C@H]1O
InChIKey: JWMNZSVRCJPIDT-SPVJQLENSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]1alpha,25-(OH)2D3 from rat recombinant full length VDR
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 404.64, ALogP 5.39, HBA 3, HBD 3, PSA 60.69, QED 0.56
Compound (SMILES): CN(c1ncnc2[nH]ccc12)C1CCCCCC1
InChIKey: LMWSFHNYYHRQTO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged human JAK3 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 244.34, ALogP 3.12, HBA 3, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): CC1CCCC(N(C)c2ncnc3[nH]ccc23)C1
InChIKey: AUADWUSFXCHIQH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged human JAK3 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 244.34, ALogP 2.97, HBA 3, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): c1nc(N2CCCCC2)c2cc[nH]c2n1
InChIKey: CCLPCRBBSXRSNQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected Sf9 cells using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 202.26, ALogP 1.95, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): CC1CCC(C)N1c1ncnc2[nH]ccc12
InChIKey: OBTMEDIKWQTUGY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged human JAK3 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 216.29, ALogP 2.34, HBA 3, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): c1nc(N2CCC3CCCCC32)c2cc[nH]c2n1
InChIKey: JKLNAJIHZIIHPB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged human JAK3 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 242.33, ALogP 2.73, HBA 3, HBD 1, PSA 44.81, QED 0.84
Compound (SMILES): CN(c1ncnc2[nH]ccc12)C1CCCC1
InChIKey: IQELVAHZGXJFFN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged human JAK3 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 216.29, ALogP 2.34, HBA 3, HBD 1, PSA 44.81, QED 0.84
Compound (SMILES): CN(c1ncnc2[nH]ccc12)C1CCCCC1
InChIKey: UCOZXARHJOLLFO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged human JAK3 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 230.31, ALogP 2.73, HBA 3, HBD 1, PSA 44.81, QED 0.86