lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCC(O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: WNPNNLQNNJQYFA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 169.18, ALogP 0.09, HBA 4, HBD 4, PSA 86.71, QED 0.47
Compound (SMILES): CC(C)NC[C@H](O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: LBOPECYONBDFEM-MERQFXBCSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1.O=C(O)C(O)C(O)C(=O)O
InChIKey: YCAMCDZPALUJIJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of Mab 12G5 binding to wild type CXCR4 expressed in HEK293 cells
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 479.72, ALogP 4.68, HBA 6, HBD 1, PSA 56.22, QED 0.28
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(-c4ccccc4)nc3)C[C@@H]2C1.O=C(O)C(O)C(O)C(=O)O
InChIKey: VGZXRTFCNKGBJB-FAESNJTISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 279.39, ALogP 2.75, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): Cc1cccc(-c2ccc(N3C[C@H]4CN(C)C[C@H]4C3)cn2)c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: SPZLALCHJDBISI-OKZTUQRJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 293.41, ALogP 3.05, HBA 3, HBD 0, PSA 19.37, QED 0.85
Compound (SMILES): COc1cccc(-c2ccc(N3C[C@H]4CN(C)C[C@H]4C3)cn2)c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: NQYWRKPWKCVPSV-FAESNJTISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 309.41, ALogP 2.76, HBA 4, HBD 0, PSA 28.6, QED 0.87
Compound (SMILES): Cc1ccccc1-c1ccc(N2C[C@H]3CN(C)C[C@H]3C2)nn1.O=C(O)C(O)C(O)C(=O)O
InChIKey: XVOLKMBXDHPVCO-KBGJBQQCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 294.4, ALogP 2.45, HBA 4, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): CCN1CCC[C@@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC.O=C(O)C(O)C(O)C(=O)O
InChIKey: QULBVRZTKPQGCR-SBSPUUFOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.24, ALogP 2.92, HBA 4, HBD 2, PSA 61.8, QED 0.86
Compound (SMILES): C=CCN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13.O=C(O)C(O)C(O)C(=O)O
InChIKey: FWMLYVACGDQRFU-XGYIHCQZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 283.42, ALogP 3.64, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)C(O)C(O)C(=O)O
InChIKey: YGULWPYYGQCFMP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 267.37, ALogP 1.61, HBA 4, HBD 2, PSA 50.72, QED 0.71
Compound (SMILES): C[C@@H](CN(C)C)CN1c2ccccc2Sc2ccccc21.C[C@@H](CN(C)C)CN1c2ccccc2Sc2ccccc21.O=C(O)C(O)C(O)C(=O)O
InChIKey: AJZJIYUOOJLBAU-VJOCCTOCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 298.46, ALogP 4.49, HBA 3, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): O.O=C(O)C(O)C(O)C(=O)O.O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
InChIKey: KJJRKCWDAHTVRL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 395.43, ALogP 2.42, HBA 5, HBD 1, PSA 75.17, QED 0.67
Compound (SMILES): COCCc1ccc(OC[C@H](O)CNC(C)C)cc1.COCCc1ccc(OC[C@H](O)CNC(C)C)cc1.O=C(O)C(O)C(O)C(=O)O
InChIKey: YGULWPYYGQCFMP-XZPBZCASSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 267.37, ALogP 1.61, HBA 4, HBD 2, PSA 50.72, QED 0.71
Compound (SMILES): C[C@@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1.C[C@@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: DMPRDSPPYMZQBT-QZQJNTOXSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 325.45, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): C[C@@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: FFYMSFGBEJMSFP-ZOEDVAEJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 325.45, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: DMBKHRMAGYYBJM-JAXOOIEVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): C[C@H](N)[C@H](O)c1cccc(O)c1.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O
InChIKey: DUIFOMJYEIAMGH-RNSMDNJLSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 167.21, ALogP 0.77, HBA 3, HBD 3, PSA 66.48, QED 0.61
Compound (SMILES): Cc1ccsc1/C=C\C1=NCCCN1C.O=C(O)C(O)C(O)C(=O)O
InChIKey: GGXQONWGCAQGNA-MKWAYWHRSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 220.34, ALogP 2.8, HBA 3, HBD 0, PSA 15.6, QED 0.75
Compound (SMILES): CN1CCCN=C1/C=C\c1cccs1.O=C(O)C(O)C(O)C(=O)O
InChIKey: VWRCYAZJKNPEQR-YSMBQZINSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 206.31, ALogP 2.5, HBA 3, HBD 0, PSA 15.6, QED 0.73
Compound (SMILES): C[C@H](CCC(=O)[O-])[C@H]1[C@@H](O)C[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.[Na+]
InChIKey: PTTYZBLREJLCIM-PANRSKQGSA-M
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in NCI-H716 cells assessed as cAMP level after 60 mins by FRET analysis
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.58, ALogP 3.45, HBA 4, HBD 4, PSA 97.99, QED 0.57
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)[O-])[C@H](O)C[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.[Na+]
InChIKey: FJWJKQXCFIAJTO-YLUKLHMZSA-M
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in NCI-H716 cells assessed as cAMP level after 60 mins by FRET analysis
Measurement: EC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 436.63, ALogP 4.08, HBA 4, HBD 4, PSA 97.99, QED 0.52
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)[O-])[C@@H](O)C[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.[Na+]
InChIKey: FJWJKQXCFIAJTO-DNTMIVBCSA-M
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in NCI-H716 cells assessed as cAMP level after 60 mins by FRET analysis
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 436.63, ALogP 4.08, HBA 4, HBD 4, PSA 97.99, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc2ccn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1
InChIKey: DVDLZLUKYIFIOR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 371.4, ALogP 3.08, HBA 7, HBD 2, PSA 100.04, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc2cnn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1
InChIKey: FQGPBKNLANMDDC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 372.39, ALogP 2.47, HBA 8, HBD 2, PSA 112.93, QED 0.57
Compound (SMILES): CC(=O)Nc1cnc2ccn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1
InChIKey: SYFFUKLBOFFLLY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 372.39, ALogP 2.47, HBA 8, HBD 2, PSA 112.93, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc2c(c1)N(c1cc(NC3CC3)n3ncc(C#N)c3n1)CC2
InChIKey: JBLXCCVARALZCK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 373.42, ALogP 2.83, HBA 7, HBD 2, PSA 98.35, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc2ccn(-c3cc(Nc4ccn(C)n4)n4ncc(C#N)c4n3)c2c1
InChIKey: DDSXGXPBOKBKAJ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha in human DLD-1 cells assessed as decrease in AKT phosphorylation at S129 residue after 24 hrs by ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 411.43, ALogP 2.98, HBA 9, HBD 2, PSA 117.86, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc2ccn(-c3cc(NC4COC4)n4ncc(C#N)c4n3)c2c1
InChIKey: DGZDPMXIIKQRKT-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha in human HCT116 cells assessed as decrease in AKT phosphorylation at S129 residue after 3 to 24 hrs by Western blot analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 387.4, ALogP 2.31, HBA 8, HBD 2, PSA 109.27, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc2ccn(-c3cc(NCCCCO)n4ncc(C#N)c4n3)c2c1
InChIKey: NUDFPMSBYIFHBD-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha in human HCT116 cells assessed as decrease in AKT phosphorylation at S129 residue after 3 to 24 hrs by Western blot analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 403.45, ALogP 2.69, HBA 8, HBD 3, PSA 120.27, QED 0.41
Compound (SMILES): CC(=O)Nc1ccc2ccn(-c3cc(NCCN4CCOCC4)n4ncc(C#N)c4n3)c2c1
InChIKey: JHMIUNVPZXHSGW-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha in human HCT116 cells assessed as decrease in AKT phosphorylation at S129 residue after 3 to 24 hrs by Western blot analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 444.5, ALogP 2.25, HBA 9, HBD 2, PSA 112.51, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc2ccn(-c3cc(NCCN4CCCC4)n4ncc(C#N)c4n3)c2c1
InChIKey: VROBSOYWNQARKV-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha in human HCT116 cells assessed as decrease in AKT phosphorylation at S129 residue after 3 to 24 hrs by Western blot analysis
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 428.5, ALogP 3.01, HBA 8, HBD 2, PSA 103.28, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc2ccn(-c3cc(NCCCN(C)C)n4ncc(C#N)c4n3)c2c1
InChIKey: LGAQZKSRZOPELW-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha in human HCT116 cells assessed as decrease in AKT phosphorylation at S129 residue after 3 to 24 hrs by Western blot analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 416.49, ALogP 2.87, HBA 8, HBD 2, PSA 103.28, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc2ccn(-c3cc(NCCCN4CCCC4)n4ncc(C#N)c4n3)c2c1
InChIKey: CBGDEHATHAAROF-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha in human HCT116 cells assessed as decrease in AKT phosphorylation at S129 residue after 3 to 24 hrs by Western blot analysis
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 442.53, ALogP 3.4, HBA 8, HBD 2, PSA 103.28, QED 0.43
Compound (SMILES): CC(=O)N(C)c1ccc2ccn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1
InChIKey: LEBFBYRNCKITGV-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminus His-tagged human CK2alpha expressed in insect Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 20 mins
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 385.43, ALogP 3.1, HBA 7, HBD 1, PSA 91.25, QED 0.58
Compound (SMILES): N#Cc1cnn2c(NC3CC3)cc(-n3ccc4ccc(CO)cc43)nc12
InChIKey: UYYKRBTVNGXKAC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha in human HCT116 cells assessed as decrease in AKT phosphorylation at S129 residue after 3 to 24 hrs by Western blot analysis
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 344.38, ALogP 2.61, HBA 7, HBD 2, PSA 91.17, QED 0.59
Compound (SMILES): CS(=O)(=O)Cc1ccc2ccn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1
InChIKey: PODHIPRCOHXUCL-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha in human HCT116 cells assessed as decrease in AKT phosphorylation at S129 residue after 3 to 24 hrs by Western blot analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 406.47, ALogP 2.66, HBA 8, HBD 1, PSA 105.08, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc2c(c1)c(-c1cc(NC3CC3)n3ncc(C#N)c3n1)cn2C
InChIKey: QRFPAAIZIPRHSO-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha in human HCT116 cells assessed as decrease in AKT phosphorylation at S129 residue after 3 to 24 hrs by Western blot analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 385.43, ALogP 3.29, HBA 7, HBD 2, PSA 100.04, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc2[nH]cc(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1
InChIKey: UZZGMJZTCZOSGC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha in human HCT116 cells assessed as decrease in AKT phosphorylation at S129 residue after 3 to 24 hrs by Western blot analysis
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 371.4, ALogP 3.28, HBA 6, HBD 3, PSA 110.9, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc2c(c1)c(-c1cc(NC3CC3)n3ncc(C#N)c3n1)cn2CCO
InChIKey: KGMKLEHOPKHACL-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha in human HCT116 cells assessed as decrease in AKT phosphorylation at S129 residue after 3 to 24 hrs by Western blot analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 415.46, ALogP 2.75, HBA 8, HBD 3, PSA 120.27, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc2c(c1)c(-c1cc(NC3CC3)n3ncc(C#N)c3n1)cn2CCCO
InChIKey: OAKYYFZNZIPXEQ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha in human HCT116 cells assessed as decrease in AKT phosphorylation at S129 residue after 3 to 24 hrs by Western blot analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 429.48, ALogP 3.14, HBA 8, HBD 3, PSA 120.27, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc2c(c1)c(-c1cc(NC3CC3)n3ncc(C#N)c3n1)cn2CCC(=O)O
InChIKey: FXZDYVDTIVZZCX-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha in human HCT116 cells assessed as decrease in AKT phosphorylation at S129 residue after 3 to 24 hrs by Western blot analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 443.47, ALogP 3.23, HBA 8, HBD 3, PSA 137.34, QED 0.4
Compound (SMILES): CCCCCCCCCCCCCCC/C(NCc1ccccc1)=C1/C(=O)OC(CO)C1=O
InChIKey: ZNJYVLMQVAYAFG-LCUIJRPUSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 8420 nM (pChEMBL 5.079999923706055)
Descriptors: MW 457.66, ALogP 6, HBA 5, HBD 2, PSA 75.63, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1cccc(C)c1)=C1C(=O)OC(CO)C1=O
InChIKey: OEECGLYZTWBFHW-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.68, ALogP 6.31, HBA 5, HBD 2, PSA 75.63, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1cccc(Cl)c1)=C1C(=O)OC(CO)C1=O
InChIKey: ZEJLCQTUIKYPOY-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.1, ALogP 6.65, HBA 5, HBD 2, PSA 75.63, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1cccc(F)c1)=C1C(=O)OC(CO)C1=O
InChIKey: GHNKILNIEXMJQB-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 475.65, ALogP 6.14, HBA 5, HBD 2, PSA 75.63, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1cccc(O)c1)=C1C(=O)OC(CO)C1=O
InChIKey: SJQLNZBCIVLZCU-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 473.65, ALogP 5.7, HBA 6, HBD 3, PSA 95.86, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1cccc(OC)c1)=C1C(=O)OC(CO)C1=O
InChIKey: JJTRQPFRSASSFK-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 8310 nM (pChEMBL 5.079999923706055)
Descriptors: MW 487.68, ALogP 6.01, HBA 6, HBD 2, PSA 84.86, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1cccc(N(C)C)c1)=C1C(=O)OC(CO)C1=O
InChIKey: WURFZCKCJCNQJQ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 6550 nM (pChEMBL 5.179999828338623)
Descriptors: MW 500.72, ALogP 6.06, HBA 6, HBD 2, PSA 78.87, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccc(C)cc1)=C1C(=O)OC(CO)C1=O
InChIKey: CYVQANHKEPNOJM-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 471.68, ALogP 6.31, HBA 5, HBD 2, PSA 75.63, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccc(Cl)cc1)=C1C(=O)OC(CO)C1=O
InChIKey: YOAMEUWFKXXKAI-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 492.1, ALogP 6.65, HBA 5, HBD 2, PSA 75.63, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccc(F)cc1)=C1C(=O)OC(CO)C1=O
InChIKey: YFJHTLXIJGZIKC-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 475.65, ALogP 6.14, HBA 5, HBD 2, PSA 75.63, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccc(O)cc1)=C1C(=O)OC(CO)C1=O
InChIKey: MNNMCDOZYMPKIW-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 473.65, ALogP 5.7, HBA 6, HBD 3, PSA 95.86, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccc(OC)cc1)=C1C(=O)OC(CO)C1=O
InChIKey: GCVAIVIHGPRFBK-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 487.68, ALogP 6.01, HBA 6, HBD 2, PSA 84.86, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccc(N(C)C)cc1)=C1C(=O)OC(CO)C1=O
InChIKey: OUEUCFSTVBXIEQ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 500.72, ALogP 6.06, HBA 6, HBD 2, PSA 78.87, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccccc1C)=C1C(=O)OC(CO)C1=O
InChIKey: MXDGGQCDRJPWFE-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 8610 nM (pChEMBL 5.070000171661377)
Descriptors: MW 471.68, ALogP 6.31, HBA 5, HBD 2, PSA 75.63, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccccc1Cl)=C1C(=O)OC(CO)C1=O
InChIKey: LMHWQIYQRWPTSH-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 492.1, ALogP 6.65, HBA 5, HBD 2, PSA 75.63, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccccc1F)=C1C(=O)OC(CO)C1=O
InChIKey: AHCPTFZLRYCIQU-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 7530 nM (pChEMBL 5.119999885559082)
Descriptors: MW 475.65, ALogP 6.14, HBA 5, HBD 2, PSA 75.63, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccccc1O)=C1C(=O)OC(CO)C1=O
InChIKey: YXOQBEDZYUTFGI-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 473.65, ALogP 5.7, HBA 6, HBD 3, PSA 95.86, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccccc1OC)=C1C(=O)OC(CO)C1=O
InChIKey: YKDAGORLJXJUPV-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 487.68, ALogP 6.01, HBA 6, HBD 2, PSA 84.86, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccccc1N(C)C)=C1C(=O)OC(CO)C1=O
InChIKey: XYFKHXMRFZPURY-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 500.72, ALogP 6.06, HBA 6, HBD 2, PSA 78.87, QED 0.1
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CN(c3ccccc3)C2)C1c1ccccc1
InChIKey: CPUFPLQEEWPFPE-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human EAAT2 expressed in HEK293 cells assessed as inhibition of 3[H]-D-Aspartate uptake after 6 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.39, ALogP 2.84, HBA 5, HBD 1, PSA 79.35, QED 0.91
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CN(C(=O)c3ccccc3)C2)C1c1ccccc1
InChIKey: LUTHMPIDKXKDPE-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human EAAT2 expressed in HEK293 cells assessed as inhibition of 3[H]-D-Aspartate uptake after 6 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.4, ALogP 2.47, HBA 5, HBD 1, PSA 96.42, QED 0.87
Compound (SMILES): COc1ccccc1-c1cccn2nc(N)nc12
InChIKey: ZWFPVUBQZQFVFZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 240.27, ALogP 1.99, HBA 5, HBD 1, PSA 65.44, QED 0.74
Compound (SMILES): Nc1nc2c(-c3cccnc3)cccn2n1
InChIKey: WRFIDIKMEQWQMH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 211.23, ALogP 1.37, HBA 5, HBD 1, PSA 69.1, QED 0.66
Compound (SMILES): COc1ccc(-c2cccn3nc(N)nc23)cn1
InChIKey: ZAKFPSAFWOHCKF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 241.25, ALogP 1.38, HBA 6, HBD 1, PSA 78.33, QED 0.73
Compound (SMILES): Nc1nc2c(-c3ccncc3)cccn2n1
InChIKey: RTIGNTBNXXAABX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 211.23, ALogP 1.37, HBA 5, HBD 1, PSA 69.1, QED 0.66
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cccn3nc(N)nc23)c1
InChIKey: XEEVJRWLNSZSAT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.33, ALogP 1.38, HBA 6, HBD 1, PSA 90.35, QED 0.77
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(N)nc23)cc1
InChIKey: WDNUVLHOFJIDRO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 288.33, ALogP 1.38, HBA 6, HBD 1, PSA 90.35, QED 0.77
Compound (SMILES): Nc1nc2c(-c3ccc(C(F)(F)F)cc3)cccn2n1
InChIKey: IXXXZKAKULPJHA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 278.24, ALogP 3, HBA 4, HBD 1, PSA 56.21, QED 0.74
Compound (SMILES): COc1ccccc1-c1cccn2nc(Nc3ccccc3)nc12
InChIKey: HBCGXHDDFKAZGS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 834 nM (pChEMBL 6.079999923706055)
Descriptors: MW 316.36, ALogP 4.15, HBA 5, HBD 1, PSA 51.45, QED 0.61
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cccn3nc(Nc4ccccc4)nc23)c1
InChIKey: WDNHLKQUQTYIIP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 364.43, ALogP 3.54, HBA 6, HBD 1, PSA 76.36, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4ccccc4)nc23)cc1
InChIKey: XLCDCOGTVWLGOJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 364.43, ALogP 3.54, HBA 6, HBD 1, PSA 76.36, QED 0.6
Compound (SMILES): COc1ccccc1Nc1nc2c(-c3ccc(S(C)(=O)=O)cc3)cccn2n1
InChIKey: FTQMDBNOBLWTEF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.46, ALogP 3.55, HBA 7, HBD 1, PSA 85.59, QED 0.56
Compound (SMILES): COc1cccc(Nc2nc3c(-c4ccc(S(C)(=O)=O)cc4)cccn3n2)c1
InChIKey: TYNLXQIQTDHRRN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 394.46, ALogP 3.55, HBA 7, HBD 1, PSA 85.59, QED 0.56
Compound (SMILES): COc1ccc(Nc2nc3c(-c4ccc(S(C)(=O)=O)cc4)cccn3n2)cc1
InChIKey: JQINQDGMMPSNCQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 394.46, ALogP 3.55, HBA 7, HBD 1, PSA 85.59, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc(S(C)(=O)=O)c4)nc23)cc1
InChIKey: HNQDVIYDZGTLTL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 442.52, ALogP 2.95, HBA 8, HBD 1, PSA 110.5, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2nc3c(-c4ccc(S(C)(=O)=O)cc4)cccn3n2)cc1
InChIKey: WSPIZPODLJKULH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 442.52, ALogP 2.95, HBA 8, HBD 1, PSA 110.5, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc(N5CCOCC5)c4)nc23)cc1
InChIKey: KCFIWVSFAVCRGS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 449.54, ALogP 3.38, HBA 8, HBD 1, PSA 88.83, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4ccc(N5CCOCC5)cc4)nc23)cc1
InChIKey: UUVZHZJBZYONMR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 449.54, ALogP 3.38, HBA 8, HBD 1, PSA 88.83, QED 0.5
Compound (SMILES): CN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1
InChIKey: RFZKSQIFOZZIAQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 462.58, ALogP 3.3, HBA 8, HBD 1, PSA 82.84, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)cc2)CC1
InChIKey: OJYGBLKQPJSZIR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 462.58, ALogP 3.3, HBA 8, HBD 1, PSA 82.84, QED 0.49
Compound (SMILES): CN1CCN(Cc2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1
InChIKey: YWMLURLUTWNCDX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 476.61, ALogP 3.29, HBA 8, HBD 1, PSA 82.84, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc(CN5CCS(=O)(=O)CC5)c4)nc23)cc1
InChIKey: XHYSVEHSAPSKSY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 511.63, ALogP 2.77, HBA 9, HBD 1, PSA 113.74, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc(N5CCC(N6CCOCC6)CC5)c4)nc23)cc1
InChIKey: GYQHHRDRGBGZKH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 532.67, ALogP 3.84, HBA 9, HBD 1, PSA 92.07, QED 0.4
Compound (SMILES): CN1CCN(C2CCN(c3cccc(Nc4nc5c(-c6ccc(S(C)(=O)=O)cc6)cccn5n4)c3)CC2)CC1
InChIKey: AOZVGWQFXBDXCF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 81.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 545.71, ALogP 3.76, HBA 9, HBD 1, PSA 86.08, QED 0.39
Compound (SMILES): CN1CCC(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1
InChIKey: QVEWCURGCSBRER-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 461.59, ALogP 4.35, HBA 7, HBD 1, PSA 79.6, QED 0.48
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc(N5CCN(C)CC5)c4)nc23)cc1
InChIKey: ZTWLETHVLGNRKG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 490.63, ALogP 4.07, HBA 8, HBD 1, PSA 82.84, QED 0.44
Compound (SMILES): CN1CCN(c2cccc(Nc3nc4c(-c5ccc(C(F)(F)F)cc5)cccn4n3)c2)CC1
InChIKey: QYLHIQHJHCIUAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 452.48, ALogP 4.91, HBA 6, HBD 1, PSA 48.7, QED 0.48
Compound (SMILES): CN1CCN(c2cccc(Nc3nc4c(-c5ccc(F)cc5)cccn4n3)c2)CC1
InChIKey: DRBLSGJGTGHHCV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 402.48, ALogP 4.03, HBA 6, HBD 1, PSA 48.7, QED 0.56
Compound (SMILES): CN1CCN(c2cccc(Nc3nc4c(-c5ccc(P(C)(C)=O)cc5)cccn4n3)c2)CC1
InChIKey: NIPWBXDGHVSIOT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 460.52, ALogP 4.14, HBA 7, HBD 1, PSA 65.77, QED 0.45
Compound (SMILES): CCN(CC)[C@@H]1[C@@H](CO)[C@H]2CN(Cc3ccccc3)[C@H](c3ccccc3)[C@H]21
InChIKey: SEVLDDAIFKZMCD-OYTPZHDJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2L receptor expressed in HEK293 cells
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 364.53, ALogP 3.81, HBA 3, HBD 1, PSA 26.71, QED 0.81
Compound (SMILES): CCN(CC)[C@H]1[C@H](CO)[C@@H]2CN(Cc3ccccc3)[C@@H](c3ccccc3)[C@@H]21
InChIKey: SEVLDDAIFKZMCD-JTKSJCOOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2L receptor expressed in HEK293 cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 364.53, ALogP 3.81, HBA 3, HBD 1, PSA 26.71, QED 0.81
Compound (SMILES): OC[C@H]1[C@H]2CN(Cc3ccccc3)[C@H](c3ccccc3)[C@H]2[C@@H]1N1CCCC1
InChIKey: RSLYNHHGHMPLKL-OYTPZHDJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2L receptor expressed in HEK293 cells
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 362.52, ALogP 3.56, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): OC[C@@H]1[C@@H]2CN(Cc3ccccc3)[C@@H](c3ccccc3)[C@@H]2[C@H]1N1CCCC1
InChIKey: RSLYNHHGHMPLKL-JTKSJCOOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2L receptor expressed in HEK293 cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 362.52, ALogP 3.56, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): CCN(CC)[C@@H]1[C@@H](CO)[C@H]2CN(Cc3ccccc3)[C@H](C)[C@H]21
InChIKey: QGKCXGBLQBZVNB-IQZDNPOKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2L receptor expressed in HEK293 cells
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 302.46, ALogP 2.46, HBA 3, HBD 1, PSA 26.71, QED 0.87
Compound (SMILES): CCN(CC)[C@H]1[C@H](CO)[C@@H]2CN(Cc3ccccc3)[C@@H](C)[C@@H]21
InChIKey: QGKCXGBLQBZVNB-UJCHZGTJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2L receptor expressed in HEK293 cells
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 302.46, ALogP 2.46, HBA 3, HBD 1, PSA 26.71, QED 0.87
Compound (SMILES): C[C@@H]1[C@@H]2[C@H](CN1Cc1ccccc1)[C@H](CO)[C@H]2N1CCCC1
InChIKey: YKCXNSAIVWHWKR-IQZDNPOKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2L receptor expressed in HEK293 cells
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 300.45, ALogP 2.21, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): C[C@H]1[C@H]2[C@@H](CN1Cc1ccccc1)[C@@H](CO)[C@@H]2N1CCCC1
InChIKey: YKCXNSAIVWHWKR-UJCHZGTJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2L receptor expressed in HEK293 cells
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.45, ALogP 2.21, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): CCN(CC)[C@@H]1[C@@H](CO)[C@H]2CN(Cc3ccccc3)[C@H](c3ccc(Br)cc3)[C@H]21
InChIKey: SHPCAECDGCBRNC-OYTPZHDJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2L receptor expressed in HEK293 cells
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 443.43, ALogP 4.57, HBA 3, HBD 1, PSA 26.71, QED 0.68
Compound (SMILES): CCN(CC)[C@H]1[C@H](CO)[C@@H]2CN(Cc3ccccc3)[C@@H](c3ccc(Br)cc3)[C@@H]21
InChIKey: SHPCAECDGCBRNC-JTKSJCOOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2L receptor expressed in HEK293 cells
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 443.43, ALogP 4.57, HBA 3, HBD 1, PSA 26.71, QED 0.68
Compound (SMILES): CCN(CC)[C@@H]1[C@@H](CO)[C@H]2CN(Cc3ccccc3)[C@H](c3ccccn3)[C@H]21
InChIKey: YXLCOBLTAWMMRS-ZDRNMDQLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2L receptor expressed in HEK293 cells
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 365.52, ALogP 3.2, HBA 4, HBD 1, PSA 39.6, QED 0.82
Compound (SMILES): CCN(CC)[C@H]1[C@H](CO)[C@@H]2CN(Cc3ccccc3)[C@@H](c3ccccn3)[C@@H]21
InChIKey: YXLCOBLTAWMMRS-HUMDQVGNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2L receptor expressed in HEK293 cells
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 365.52, ALogP 3.2, HBA 4, HBD 1, PSA 39.6, QED 0.82
Compound (SMILES): OC[C@H]1[C@H]2CN(Cc3ccccc3)[C@H](c3ccccc3)[C@H]2[C@@H]1N1CCCCC1
InChIKey: ZYXIICVCCTVXCC-ZLOLNMDISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2L receptor expressed in HEK293 cells
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 376.54, ALogP 3.95, HBA 3, HBD 1, PSA 26.71, QED 0.86
Compound (SMILES): OC[C@@H]1[C@@H]2CN(Cc3ccccc3)[C@@H](c3ccccc3)[C@@H]2[C@H]1N1CCCCC1
InChIKey: ZYXIICVCCTVXCC-QVXKZJQXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2L receptor expressed in HEK293 cells
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 376.54, ALogP 3.95, HBA 3, HBD 1, PSA 26.71, QED 0.86
Compound (SMILES): C/C=C(\C)C(=O)O[C@H]1C[C@@H](C)[C@]2(O)CC[C@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2
InChIKey: NPUVRWFJDAPMIA-BDPKFFACSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 dimer DNA binding activity in human U373MG cells nuclear extract after 1.5 hrs by EMSA using radiolabeled probe hSIE
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 420.46, ALogP 2.46, HBA 8, HBD 1, PSA 108.36, QED 0.42
Compound (SMILES): C/C=C(\C)C(=O)O[C@H]1C[C@@H](C)[C@]2(OC)CC[C@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2
InChIKey: CIBBPLMBWXKCDP-RRPNGBMBSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 dimer DNA binding activity in human U373MG cells nuclear extract after 1.5 hrs by EMSA using radiolabeled probe hSIE
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 434.49, ALogP 3.12, HBA 8, HBD 0, PSA 97.36, QED 0.37
Compound (SMILES): O=C(O)c1coc2ccc(OCc3cccc(Br)c3)cc2c1=O
InChIKey: WQEAVRFDDFXXQO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as inhibition of kynuramine to 4-hydroxyquinoline conversion after 20 mins by fluorometry
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 375.17, ALogP 3.83, HBA 4, HBD 1, PSA 76.74, QED 0.75
Compound (SMILES): O=Cc1coc2ccc(OCc3cccc(Br)c3)cc2c1=O
InChIKey: HLVJIDKGASLPIU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as inhibition of kynuramine to 4-hydroxyquinoline conversion after 20 mins by fluorometry
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 359.17, ALogP 3.95, HBA 4, HBD 0, PSA 56.51, QED 0.66
Compound (SMILES): COC(=O)c1coc2ccc(OCc3cccc(Br)c3)cc2c1=O
InChIKey: BXKICCICVDQHRH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as inhibition of kynuramine to 4-hydroxyquinoline conversion after 20 mins by fluorometry
Measurement: IC50 = 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 389.2, ALogP 3.92, HBA 5, HBD 0, PSA 65.74, QED 0.63