lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@](O)(COc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: HTGANGDOLQEZLX-QGZVFWFLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity to rat androgen receptor by competitive inhibition assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 409.32, ALogP 3.25, HBA 6, HBD 2, PSA 125.49, QED 0.56
Compound (SMILES): C[C@@](O)(COc1ccc(C#N)cc1)C(=O)Nc1ccc(C#N)c(I)c1
InChIKey: RXSZCFAPSDTELY-GOSISDBHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity to rat androgen receptor by competitive inhibition assay
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 447.23, ALogP 2.8, HBA 5, HBD 2, PSA 106.14, QED 0.69
Compound (SMILES): C[C@@](O)(COc1ccc(Cl)c(F)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: SSFVOEAXHZGTRJ-QGZVFWFLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity to rat androgen receptor by competitive inhibition assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 416.76, ALogP 4.14, HBA 4, HBD 2, PSA 82.35, QED 0.72
Compound (SMILES): C[C@@](O)(COc1c(F)c(F)c(F)c(F)c1F)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: MMNRWNREMUMYQG-MRXNPFEDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity to rat androgen receptor by competitive inhibition assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 474.26, ALogP 4.08, HBA 5, HBD 2, PSA 101.7, QED 0.22
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1)Oc1ccccc1
InChIKey: MIQFBVNMSNEFFS-VAWYXSNFSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 260.31, ALogP 3.07, HBA 3, HBD 0, PSA 43.37, QED 0.79
Compound (SMILES): CC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc(C#N)cc1)c1ncc(-c2ccccc2)[nH]1
InChIKey: OYPJEYZKKZABKM-QFIPXVFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminally flag tagged HDAC1
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 450.56, ALogP 4.51, HBA 5, HBD 2, PSA 115.71, QED 0.42
Compound (SMILES): CC(=O)CCCCC[C@H](NS(=O)(=O)c1cccc(C#N)c1)c1ncc(-c2ccccc2)[nH]1
InChIKey: SMOOVZMMNSPBHT-QFIPXVFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminally flag tagged HDAC1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 450.56, ALogP 4.51, HBA 5, HBD 2, PSA 115.71, QED 0.42
Compound (SMILES): CCOC(=O)C1=C(c2ccc(F)cc2)NC(C)=C(C(=O)SCCc2ccccc2)C1CC
InChIKey: XZAMMWVDLLBNNG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist-enhancing activity in epsilon-epitope tagged TRPV1 receptor expressed in mouse NIH3T3 cells assessed as capsaicin-induced 45Ca2+ influx by microplate liquid scintillation counter
Measurement: EC50 = 51600 nM (pChEMBL 4.289999961853027)
Descriptors: MW 453.58, ALogP 5.51, HBA 5, HBD 1, PSA 55.4, QED 0.53
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc(OC)cc3)C2)cc1
InChIKey: LJYNEMRCASTSJC-NMXAJACMSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 560.65, ALogP 3.7, HBA 7, HBD 4, PSA 129.23, QED 0.26
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3cccc(OC)c3)C2)cc1
InChIKey: CUWQWPONTQQRRZ-NMXAJACMSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 560.65, ALogP 3.7, HBA 7, HBD 4, PSA 129.23, QED 0.26
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccccc3OC)C2)cc1
InChIKey: FWDQHCMQPLYEEB-GPNIZQGCSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 560.65, ALogP 3.7, HBA 7, HBD 4, PSA 129.23, QED 0.26
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc4c(c3)OCO4)C2)cc1
InChIKey: VKXFSAYDXXXNGC-JKGBFCRXSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 574.63, ALogP 3.42, HBA 8, HBD 4, PSA 138.46, QED 0.27
Compound (SMILES): COc1ccc2nc(C3(NC(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)CCS(=O)(=O)CC3)sc2c1
InChIKey: YJBDNLXXSLEIDJ-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Caco-2 cells-derived DPP4
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 527.59, ALogP 3.2, HBA 7, HBD 2, PSA 111.38, QED 0.46
Compound (SMILES): COc1ccc2sc(C3(NC(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)CCS(=O)(=O)CC3)nc2c1
InChIKey: KWLYTWVYNIPZMD-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Caco-2 cells-derived DPP4
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 527.59, ALogP 3.2, HBA 7, HBD 2, PSA 111.38, QED 0.46
Compound (SMILES): COc1cccc2sc(C3(NC(=O)C[C@H](N)Cc4ccccc4F)CCS(=O)(=O)CC3)nc12
InChIKey: ADMAGCVVUGXBAI-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Caco-2 cells-derived DPP4
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 491.61, ALogP 2.92, HBA 7, HBD 2, PSA 111.38, QED 0.53
Compound (SMILES): N[C@@H](CC(=O)NC1(c2nc3ccc(Cl)cc3s2)CCS(=O)(=O)CC1)Cc1ccccc1F
InChIKey: JKUDQMGKWWSJAL-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Caco-2 cells-derived DPP4
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 496.03, ALogP 3.57, HBA 6, HBD 2, PSA 102.15, QED 0.54
Compound (SMILES): C[C@@H](Nc1cc(Cl)nc2ccnn12)c1ccccc1
InChIKey: BVPWVKUKBFNUNQ-SNVBAGLBSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of Kca2.3 channel expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 272.74, ALogP 3.56, HBA 4, HBD 1, PSA 42.22, QED 0.74
Compound (SMILES): Clc1cc(NC(Cc2ccccc2)c2ccccc2)n2nccc2n1
InChIKey: CDXMPTUQZHBUNX-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of Kca2.3 channel expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 348.84, ALogP 4.78, HBA 4, HBD 1, PSA 42.22, QED 0.53
Compound (SMILES): Clc1cc(NCc2cccs2)n2nccc2n1
InChIKey: CYMQFMRIPVOICF-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92952
Assay: Inhibition of Kca2.1 channel expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 264.74, ALogP 3.06, HBA 5, HBD 1, PSA 42.22, QED 0.74
Compound (SMILES): CC(=O)Nc1cc(-c2cc(F)cc(OC3CCN(C)C3)c2)nc(-n2nc(C)cc2C)n1
InChIKey: KNRXPSXSKMZADD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 424.48, ALogP 3.13, HBA 7, HBD 1, PSA 85.17, QED 0.68
Compound (SMILES): CC(=O)Nc1cc(-c2cc(F)cc(O[C@@H]3CCN(C)C3)c2)nc(-n2nc(C)cc2C)n1
InChIKey: KNRXPSXSKMZADD-GOSISDBHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 424.48, ALogP 3.13, HBA 7, HBD 1, PSA 85.17, QED 0.68
Compound (SMILES): CC(=O)Nc1cc(-c2cc(F)cc(O[C@H]3CCN(C)C3)c2)nc(-n2nc(C)cc2C)n1
InChIKey: KNRXPSXSKMZADD-SFHVURJKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Activity at adenosine A2A receptor in rat PC12 cells assessed as intracellular cAMP accumulation
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 424.48, ALogP 3.13, HBA 7, HBD 1, PSA 85.17, QED 0.68
Compound (SMILES): Oc1ccc(C2=C(c3ccc(OCCN4CCCC4)cc3)c3ccc(F)cc3OCC2)cc1
InChIKey: BSVZGMIZZFSSFC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein labeled estradiol from human recombinant ERalpha expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 445.53, ALogP 5.75, HBA 4, HBD 1, PSA 41.93, QED 0.52
Compound (SMILES): Oc1cccc(C2=C(c3ccc(OCCN4CCCC4)cc3)c3ccc(F)cc3OCC2)c1
InChIKey: FDIUAXKVVLMXEX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein labeled estradiol from human recombinant ERalpha expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 445.53, ALogP 5.75, HBA 4, HBD 1, PSA 41.93, QED 0.52
Compound (SMILES): Fc1ccc(C2=C(c3ccc(OCCN4CCCC4)cc3)c3ccc(F)cc3OCC2)cc1
InChIKey: DVBULXMSJAHUEU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein labeled estradiol from human recombinant ERalpha expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 447.53, ALogP 6.18, HBA 3, HBD 0, PSA 21.7, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(OCCN4CCCC4)cc3)c3ccc(F)cc3OCC2)cc1
InChIKey: RCFINIDYFAQFJK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein labeled estradiol from human recombinant ERalpha expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 507.63, ALogP 5.45, HBA 5, HBD 0, PSA 55.84, QED 0.43
Compound (SMILES): O=C(O)[C@H](Cc1ccc(C(F)(F)F)cc1)Oc1ccc(Cl)cc1
InChIKey: GKKPZUKGEAWMMS-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human HepG2 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 344.72, ALogP 4.43, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): COc1ccc2c(c1)C(/C=C1\C(=O)Nc3ccc(S(N)(=O)=O)cc31)CN2C
InChIKey: UTQKOEQSWZUVKW-APSNUPSMSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 385.45, ALogP 1.91, HBA 5, HBD 2, PSA 101.73, QED 0.79
Compound (SMILES): NCCCNc1nc(-c2ccc(N3CCOCC3)cc2)cc2ccccc12
InChIKey: ULMYQZNGMAVAOW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 362.48, ALogP 3.5, HBA 5, HBD 2, PSA 63.41, QED 0.66
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2cccc(C(F)(F)F)c2)n3C)ccn1
InChIKey: NIYVAWAYJCPRAH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RafV600E mutant by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 441.41, ALogP 4.88, HBA 6, HBD 2, PSA 81.07, QED 0.46
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(C(F)(F)F)cc2)n3C)ccn1
InChIKey: CXFRHBLGAYVQFD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RafV600E mutant by ELISA
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 441.41, ALogP 4.88, HBA 6, HBD 2, PSA 81.07, QED 0.46
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccccc2C(C)(C)C)n3C)ccn1
InChIKey: JCUKOAXRNJZKDA-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf by ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 429.52, ALogP 5.16, HBA 6, HBD 2, PSA 81.07, QED 0.46
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2cccc(C(C)(C)C)c2)n3C)ccn1
InChIKey: SILANKVZJSUJHJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RafV600E mutant by ELISA
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 429.52, ALogP 5.16, HBA 6, HBD 2, PSA 81.07, QED 0.46
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NC(=O)CC(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: SVDWGDSDRSPUPX-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in guinea pig spontaneously beating right atrium assessed as positive chronotropic activity
Measurement: EC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 533.27, ALogP 4.73, HBA 3, HBD 4, PSA 93.66, QED 0.19
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NC(=O)CC(c1ccccc1)c1ccccn1
InChIKey: XPEMILVWHHWGBE-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in guinea pig spontaneously beating right atrium assessed as positive chronotropic activity
Measurement: EC50 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 376.46, ALogP 2.6, HBA 4, HBD 4, PSA 106.55, QED 0.28
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NC(=O)CC(c1ccc(F)cc1)c1ccccn1
InChIKey: UTJRWVBWVPCMQL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as inhibition of histamine-induced positive chronotropic activity
Measurement: Kd = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 394.45, ALogP 2.74, HBA 4, HBD 4, PSA 106.55, QED 0.27
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NC(=O)CC(c1ccccc1)c1nccs1
InChIKey: SGQYOPBUMICDBU-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in guinea pig spontaneously beating right atrium assessed as positive chronotropic activity
Measurement: EC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 382.49, ALogP 2.66, HBA 5, HBD 4, PSA 106.55, QED 0.27
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NC(=O)CC(c1ccc(F)c(F)c1)c1nccs1
InChIKey: QUIMJSLKSHDXOA-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in guinea pig spontaneously beating right atrium assessed as positive chronotropic activity
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 418.47, ALogP 2.94, HBA 5, HBD 4, PSA 106.55, QED 0.26
Compound (SMILES): CC(=O)N1CCC2(CCN(c3ccc(C(=O)Nc4cc(-c5cccs5)ccc4N)cn3)C2)C1
InChIKey: NMYJHEVKOMVYHA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Activity at human ERG expressed in CHO cells by patch-clamp assay
Measurement: EC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 461.59, ALogP 4.09, HBA 6, HBD 2, PSA 91.56, QED 0.57
Compound (SMILES): CC(=O)N1CC2(CCN(c3ccc(C(=O)Nc4cc(-c5cccs5)ccc4N)cn3)CC2)C1
InChIKey: MDMBPFYECCKNBK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Activity at human ERG expressed in CHO cells by patch-clamp assay
Measurement: EC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 461.59, ALogP 4.09, HBA 6, HBD 2, PSA 91.56, QED 0.57
Compound (SMILES): CC(=O)N1CCC2(CCCN(c3ccc(C(=O)Nc4cc(-c5cccs5)ccc4N)cn3)C2)C1
InChIKey: XEFVDOQLJDPHEO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Activity at human ERG expressed in CHO cells by patch-clamp assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 475.62, ALogP 4.48, HBA 6, HBD 2, PSA 91.56, QED 0.54
Compound (SMILES): CC(=O)N1CCCC12CCN(c1ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cn1)CC2
InChIKey: SYXDLYZTGGHKHH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in mammalian cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 475.62, ALogP 4.63, HBA 6, HBD 2, PSA 91.56, QED 0.54
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1)Oc1ccc2ccccc2c1
InChIKey: LATGHFGQZUSPBC-OUKQBFOZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]BRL49653 from PPARgamma ligand binding domain by scintillation proximity assay
Measurement: IC50 = 1088 nM (pChEMBL 5.960000038146973)
Descriptors: MW 310.37, ALogP 4.22, HBA 3, HBD 0, PSA 43.37, QED 0.68
Compound (SMILES): Cc1ccc(OS(=O)(=O)/C=C/c2ccccc2)cc1
InChIKey: BBLOQPZUCNQYHG-VAWYXSNFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]BRL49653 from PPARgamma ligand binding domain by scintillation proximity assay
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 274.34, ALogP 3.37, HBA 3, HBD 0, PSA 43.37, QED 0.8
Compound (SMILES): Cc1cccc(OS(=O)(=O)/C=C/c2ccccc2)c1
InChIKey: SEPMQFUPDKZGIH-ZHACJKMWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]BRL49653 from PPARgamma ligand binding domain by scintillation proximity assay
Measurement: IC50 = 1187 nM (pChEMBL 5.929999828338623)
Descriptors: MW 274.34, ALogP 3.37, HBA 3, HBD 0, PSA 43.37, QED 0.8
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1)Oc1ccc(Cl)cc1
InChIKey: FQRUUQMOZDJJJY-ZHACJKMWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]BRL49653 from PPARgamma ligand binding domain by scintillation proximity assay
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 294.76, ALogP 3.72, HBA 3, HBD 0, PSA 43.37, QED 0.81
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1)Oc1c(Cl)cc(Cl)cc1Cl
InChIKey: MZOFHFZEKXZVQK-VOTSOKGWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]BRL49653 from PPARgamma ligand binding domain by scintillation proximity assay
Measurement: IC50 = 1439 nM (pChEMBL 5.840000152587891)
Descriptors: MW 363.65, ALogP 5.03, HBA 3, HBD 0, PSA 43.37, QED 0.72
Compound (SMILES): COc1ccc(OS(=O)(=O)/C=C/c2ccccc2)cc1
InChIKey: VGUBZZARCMBYLX-VAWYXSNFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]BRL49653 from PPARgamma ligand binding domain by scintillation proximity assay
Measurement: IC50 = 1294 nM (pChEMBL 5.889999866485596)
Descriptors: MW 290.34, ALogP 3.07, HBA 4, HBD 0, PSA 52.6, QED 0.79
Compound (SMILES): CC(=O)CCCCC[C@H](NS(=O)(=O)c1ccccc1C#N)c1ncc(-c2ccccc2)[nH]1
InChIKey: MQGKODIYTBEYCZ-NRFANRHFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminally flag tagged HDAC1
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 450.56, ALogP 4.51, HBA 5, HBD 2, PSA 115.71, QED 0.42
Compound (SMILES): CC(=O)CCCCC[C@H](NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ncc(-c2ccccc2)[nH]1
InChIKey: STLCEEKJWRBSOR-NRFANRHFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminally flag tagged HDAC1
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 470.55, ALogP 4.54, HBA 6, HBD 2, PSA 135.06, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H](CCCCCC(C)=O)c2ncc(-c3ccccc3)[nH]2)cc1
InChIKey: NRUNYCANELBGLE-QFIPXVFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminally flag tagged HDAC1
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 455.58, ALogP 4.64, HBA 5, HBD 2, PSA 101.15, QED 0.39
Compound (SMILES): CC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1)c1ncc(-c2ccccc2)[nH]1
InChIKey: JAAMXBCUFMLBAV-FQEVSTJZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminally flag tagged HDAC1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 488.54, ALogP 4.68, HBA 6, HBD 2, PSA 135.06, QED 0.22
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3cccc(C#N)c3)C2)cc1
InChIKey: AMWYWNMCYBNFMO-RXBHZZDJSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 555.64, ALogP 3.56, HBA 7, HBD 4, PSA 143.79, QED 0.28
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3cccc(Cl)c3)C2)cc1
InChIKey: NWDSKQPCBSNNRO-GPNIZQGCSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 565.07, ALogP 4.35, HBA 6, HBD 4, PSA 120, QED 0.27
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3cccc(C(F)(F)F)c3)C2)cc1
InChIKey: WLYRERZDPMFDFL-GPNIZQGCSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 598.62, ALogP 4.71, HBA 6, HBD 4, PSA 120, QED 0.25
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccccc3)C2)cc1
InChIKey: HJYMHTFRYBMHRW-GPNIZQGCSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 530.63, ALogP 3.69, HBA 6, HBD 4, PSA 120, QED 0.3
Compound (SMILES): N[C@@H](CC(=O)NC1(c2nc3c(Cl)cccc3s2)CCS(=O)(=O)CC1)Cc1ccccc1F
InChIKey: MCUQQWQJTSQJPK-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Caco-2 cells-derived DPP4
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 496.03, ALogP 3.57, HBA 6, HBD 2, PSA 102.15, QED 0.54
Compound (SMILES): Cc1ccc2nc(C3(NC(=O)C[C@H](N)Cc4ccccc4F)CCS(=O)(=O)CC3)sc2c1
InChIKey: GGWUFIQXDXHGQJ-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Caco-2 cells-derived DPP4
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 475.61, ALogP 3.22, HBA 6, HBD 2, PSA 102.15, QED 0.57
Compound (SMILES): Cc1cccc2sc(C3(NC(=O)C[C@H](N)Cc4ccccc4F)CCS(=O)(=O)CC3)nc12
InChIKey: ARVBWWUWJULABI-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Caco-2 cells-derived DPP4
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 475.61, ALogP 3.22, HBA 6, HBD 2, PSA 102.15, QED 0.57
Compound (SMILES): COCCOc1ccc2nc(C3(NC(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)CCS(=O)(=O)CC3)sc2c1
InChIKey: VMQJWOOIGCGMIG-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Caco-2 cells-derived DPP4
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 571.64, ALogP 3.22, HBA 8, HBD 2, PSA 120.61, QED 0.28
Compound (SMILES): Cc1ccccc1C(=O)N1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: NRZIRCFWEUKUBP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at muscarinic M1 receptor
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 418.54, ALogP 3.58, HBA 4, HBD 1, PSA 61.34, QED 0.71
Compound (SMILES): CCCNc1nc(NCCc2ccncc2)ncc1-c1nnc(C2CC2)o1
InChIKey: VTLVGUTVIWZQMF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-tagged FLT3 by ELISA
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 365.44, ALogP 3.28, HBA 8, HBD 2, PSA 101.65, QED 0.6
Compound (SMILES): Oc1ccc(C2=C(c3ccc(OCCN4CCCCC4)cc3)c3ccc(F)cc3OCC2)cc1
InChIKey: FBXAGOZMKWMERY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein labeled estradiol from human recombinant ERalpha expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 459.56, ALogP 6.14, HBA 4, HBD 1, PSA 41.93, QED 0.48
Compound (SMILES): Oc1ccc(C2=C(c3ccc(OCCN4CCCC4)cc3)CCOc3cc(F)ccc32)cc1
InChIKey: IOVMPPWOKWVVJR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein labeled estradiol from human recombinant ERalpha expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 5.57 nM (pChEMBL 8.25)
Descriptors: MW 445.53, ALogP 5.75, HBA 4, HBD 1, PSA 41.93, QED 0.52
Compound (SMILES): CN(C)CCOc1ccc(C2=C(c3cccs3)CCOc3ccccc32)cc1
InChIKey: HQYSNGHACUNEIS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06211
Assay: Displacement of [3H]estradiol from ERalpha in rat uteri cytosol by competitive radiometric binding assay
Measurement: IC50 = 828 nM (pChEMBL 6.079999923706055)
Descriptors: MW 391.54, ALogP 5.43, HBA 4, HBD 0, PSA 21.7, QED 0.56
Compound (SMILES): Cc1ccc(CC2=C(c3ccc(OCCN4CCCC4)cc3)c3ccccc3OCC2)cc1
InChIKey: VNXCCXOYYYSQGO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62986
Assay: Displacement of [3H]estradiol from ERbeta receptor in rat uteri cytosol by competitive radiometric binding assay
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 439.6, ALogP 6.3, HBA 3, HBD 0, PSA 21.7, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCC(=O)N(C)C)C(C)C
InChIKey: SYPDBXVHHYPEDE-OYJIISJGSA-N
Target: Chymotrypsin-like protease CTRL-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P40313
Assay: Inhibition of chymotrypsin-like protease R188I mutant using peptide substrate SO1 preincubated for 20 mins before substrate addition and measured after 60 mins by HPLC analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 570.69, ALogP -1.79, HBA 8, HBD 6, PSA 203.11, QED 0.11
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3nccs3)n2)c1
InChIKey: GVWNNKNAVOPJNV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK-mediated FCepsilonRI signaling activity by mast cell degranulation assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 282.37, ALogP 3.96, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): COc1cc(Nc2nccc(-c3nccs3)n2)cc(C(F)(F)F)c1
InChIKey: QPSIQVQZGHKFDD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK-mediated FCepsilonRI signaling activity by mast cell degranulation assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 352.34, ALogP 4.37, HBA 6, HBD 1, PSA 59.93, QED 0.76
Compound (SMILES): Oc1cc(Nc2nccc(-c3nccs3)n2)cc(C(F)(F)F)c1
InChIKey: LDMSFYNGFVTKRW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK-mediated FCepsilonRI signaling activity by mast cell degranulation assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 338.31, ALogP 4.07, HBA 6, HBD 2, PSA 70.93, QED 0.75
Compound (SMILES): COc1cc(Nc2nccc(-c3nccs3)n2)cc(OC)c1
InChIKey: GQUIEPYFROOKLV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK-mediated FCepsilonRI signaling activity by mast cell degranulation assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 314.37, ALogP 3.36, HBA 7, HBD 1, PSA 69.16, QED 0.78
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(C(C)(C)C)cc2)n3C)ccn1
InChIKey: BFYVTUFBMUDKGI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RafV600E mutant by ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 429.52, ALogP 5.16, HBA 6, HBD 2, PSA 81.07, QED 0.46
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)nc(NC2CCCCC2)n3C)ccn1
InChIKey: OCSWVESLWGIRIA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RafV600E mutant by ELISA
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 379.46, ALogP 3.86, HBA 6, HBD 2, PSA 81.07, QED 0.7
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)nc(NCC2CCCCC2)n3C)ccn1
InChIKey: AELMZARIIRBFQD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RafV600E mutant by ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 393.49, ALogP 4.11, HBA 6, HBD 2, PSA 81.07, QED 0.66
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2cccc(-c4ccncc4)c2)n3C)ccn1
InChIKey: NELAFYWTTAJIPE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RafV600E mutant by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 450.5, ALogP 4.93, HBA 7, HBD 2, PSA 93.96, QED 0.38
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NC(=O)CC(c1ccc(F)c(F)c1)c1nccn1Cc1ccccc1
InChIKey: HDDMVAQKQDEVQJ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in guinea pig spontaneously beating right atrium assessed as positive chronotropic activity
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 491.55, ALogP 3.73, HBA 5, HBD 4, PSA 111.48, QED 0.15
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NC(=O)CC(c1ccc(F)c(F)c1)c1ncc[nH]1
InChIKey: DGJMWXIXZSWRLP-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in guinea pig spontaneously beating right atrium assessed as positive chronotropic activity
Measurement: EC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 401.42, ALogP 2.21, HBA 4, HBD 5, PSA 122.34, QED 0.23
Compound (SMILES): CC(CCNC(=N)NC(=O)CCc1c[nH]cn1)c1ccccc1
InChIKey: LJPSBFAATROTES-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Antagonist activity at histamine H2 receptor in guinea pig spontaneously beating right atrium assessed as inhibition of histamine-induced positive chronotropic activity
Measurement: EC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 313.4, ALogP 2.18, HBA 3, HBD 4, PSA 93.66, QED 0.47
Compound (SMILES): CC(C(=O)NC(=N)NCCCc1c[nH]cn1)c1ccccc1
InChIKey: AECNWVFAWBLCAX-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in guinea pig spontaneously beating right atrium assessed as positive chronotropic activity
Measurement: EC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 299.38, ALogP 1.79, HBA 3, HBD 4, PSA 93.66, QED 0.37
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)CNc2ccccc23)nc1
InChIKey: YBCAQIYOMLXOOO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in mammalian cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 481.63, ALogP 5.61, HBA 6, HBD 3, PSA 83.28, QED 0.33
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CCCC3=O)CC2)nc1
InChIKey: FWKBFPQWMNWVEP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in mammalian cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 446.58, ALogP 4.98, HBA 6, HBD 2, PSA 88.32, QED 0.55
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CCCC3O)CC2)nc1
InChIKey: DVGFVGFAANTCRO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in mammalian cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 448.59, ALogP 4.78, HBA 6, HBD 3, PSA 91.48, QED 0.5
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CCNC3=O)CC2)nc1
InChIKey: HWMRDBKBMQHAFV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Activity at human ERG expressed in CHO cells by patch-clamp assay
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 447.56, ALogP 3.75, HBA 6, HBD 3, PSA 100.35, QED 0.53
Compound (SMILES): C[C@H](N)C(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)NCc3ccccc3)N2C1
InChIKey: KGICILLGXCZOKO-HJWJTTGWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to N-terminal 6xHis-tagged human cloned XIAP BIR3 domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization-based competitive binding assay
Measurement: Ki = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 344.46, ALogP 0.76, HBA 4, HBD 3, PSA 87.46, QED 0.74
Compound (SMILES): C[C@H](N)C(=O)N[C@H]1CC[C@@H]2CC[C@@H](C(=O)NCc3ccccc3)N2C1=O
InChIKey: HRYYDNAJRUXAJE-UKMLZYKCSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to N-terminal 6xHis-tagged human cloned XIAP BIR3 domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization-based competitive binding assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 358.44, ALogP 0.29, HBA 4, HBD 3, PSA 104.53, QED 0.7
Compound (SMILES): C[C@H](N)C(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)NCc3ccccc3)N2C1=O
InChIKey: FHZYBAJOAPZBPA-HJWJTTGWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to N-terminal 6xHis-tagged human cloned XIAP BIR3 domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization-based competitive binding assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 372.47, ALogP 0.68, HBA 4, HBD 3, PSA 104.53, QED 0.71
Compound (SMILES): C[C@H](N)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NCc3ccccc3)N2C1=O
InChIKey: UBVZCCQRCAEWCF-DKIMLUQUSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to N-terminal 6xHis-tagged human cloned XIAP BIR3 domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization-based competitive binding assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 386.5, ALogP 1.07, HBA 4, HBD 3, PSA 104.53, QED 0.7
Compound (SMILES): CC[C@H](N)C(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)NCc3ccccc3)N2C1
InChIKey: BYTQQGBRTDFMSA-XSLAGTTESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to N-terminal 6xHis-tagged human cloned XIAP BIR3 domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization-based competitive binding assay
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 358.49, ALogP 1.15, HBA 4, HBD 3, PSA 87.46, QED 0.71
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1)Oc1ccc(OCc2ccccc2)cc1
InChIKey: AOPFHAGONPPDBQ-FOCLMDBBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]BRL49653 from PPARgamma ligand binding domain by scintillation proximity assay
Measurement: IC50 = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 366.44, ALogP 4.65, HBA 4, HBD 0, PSA 52.6, QED 0.57
Compound (SMILES): CCOC(=O)c1ccc(OS(=O)(=O)/C=C/c2ccccc2)cc1
InChIKey: PBCQYYSSCAJILR-OUKQBFOZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]BRL49653 from PPARgamma ligand binding domain by scintillation proximity assay
Measurement: IC50 = 747 nM (pChEMBL 6.130000114440918)
Descriptors: MW 332.38, ALogP 3.24, HBA 5, HBD 0, PSA 69.67, QED 0.6
Compound (SMILES): O=Cc1ccc(OS(=O)(=O)/C=C/c2ccccc2)cc1
InChIKey: UPTLIZVLJJLDOT-ZHACJKMWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]BRL49653 from PPARgamma ligand binding domain by scintillation proximity assay
Measurement: IC50 = 2098 nM (pChEMBL 5.679999828338623)
Descriptors: MW 288.32, ALogP 2.88, HBA 4, HBD 0, PSA 60.44, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc(OS(=O)(=O)/C=C/c2ccccc2)cc1
InChIKey: UHBPFLCHRKKGLH-VAWYXSNFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]BRL49653 from PPARgamma ligand binding domain by scintillation proximity assay
Measurement: IC50 = 10712 nM (pChEMBL 4.96999979019165)
Descriptors: MW 317.37, ALogP 3.02, HBA 4, HBD 1, PSA 72.47, QED 0.86
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1)Oc1cccc(Oc2ccccc2)c1
InChIKey: KWXFJGCVGIFLQY-CCEZHUSRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]BRL49653 from PPARgamma ligand binding domain by scintillation proximity assay
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 352.41, ALogP 4.86, HBA 4, HBD 0, PSA 52.6, QED 0.59
Compound (SMILES): O=C(O)c1cccc(OS(=O)(=O)/C=C/c2ccccc2)c1
InChIKey: RDYDEINYBPPLDM-MDZDMXLPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]BRL49653 from PPARgamma ligand binding domain by scintillation proximity assay
Measurement: IC50 = 13521 nM (pChEMBL 4.869999885559082)
Descriptors: MW 304.32, ALogP 2.76, HBA 4, HBD 1, PSA 80.67, QED 0.86
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)c1cccc(C#N)c1)c1ncc(-c2ccccc2)[nH]1
InChIKey: GAMKVCYAHPXDHQ-QFIPXVFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminally flag tagged HDAC1
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 414.51, ALogP 4.96, HBA 4, HBD 2, PSA 98.64, QED 0.46
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)c1ccc2c(c1)OCCO2)c1ncc(-c2ccccc2)[nH]1
InChIKey: FGOREKAQPPMVFS-NRFANRHFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminally flag tagged HDAC1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 447.54, ALogP 4.86, HBA 5, HBD 2, PSA 93.31, QED 0.43
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccccc2)[nH]1
InChIKey: KJMYNXCUPUOUFZ-KRWDZBQOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminally flag tagged HDAC1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 396.52, ALogP 4.54, HBA 5, HBD 2, PSA 87.74, QED 0.49
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)C1)c1ncc(-c2ccccc2)[nH]1
InChIKey: CKKPZQFMWKYLDN-ANYOKISRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminally flag tagged HDAC1
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 396.54, ALogP 3.73, HBA 4, HBD 2, PSA 78.09, QED 0.6
Compound (SMILES): C[S+](C)CC(=O)CC[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)O.[Br-]
InChIKey: OEXYHJOOMAGWHO-RSAXXLAASA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of recombinant human tissue transglutaminase-mediated biotin X-cadaverine incorporation into N,N'-dimethylcasein after 1 hr
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 397.47, ALogP 0.71, HBA 5, HBD 3, PSA 121.8, QED 0.47
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(CC)C2)cc1
InChIKey: AMISGKITNKHXTK-IAXKEJLGSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 468.55, ALogP 2.51, HBA 6, HBD 4, PSA 120, QED 0.42
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(CC3CC3)C2)cc1
InChIKey: DPTWSDMDTMQUMF-GITCGBDTSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 494.59, ALogP 2.9, HBA 6, HBD 4, PSA 120, QED 0.38
Compound (SMILES): COC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc(O)cc3)C2)cc1
InChIKey: ZETHWWBQKDKSDJ-NASUQTAISA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO cells coexpressing chimeric G protein Gqi5 assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 532.6, ALogP 3.01, HBA 7, HBD 5, PSA 140.23, QED 0.27
Compound (SMILES): COCCOc1ccc2nc(C3(NC(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)CCOCC3)sc2c1
InChIKey: CHOHYHSFVOBJFY-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Caco-2 cells-derived DPP4
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 523.58, ALogP 3.82, HBA 7, HBD 2, PSA 95.7, QED 0.31
Compound (SMILES): COCCOc1ccc2nc(C3(NC(=O)C[C@H](N)Cc4cc(Cl)ccc4F)CCS(=O)(=O)CC3)sc2c1
InChIKey: NNPQTJRIAUTXFQ-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Caco-2 cells-derived DPP4
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 570.11, ALogP 3.59, HBA 8, HBD 2, PSA 120.61, QED 0.36
Compound (SMILES): COCCOc1ccc2nc(C3(NC(=O)C[C@H](N)Cc4cc(Cl)ccc4F)CCOCC3)sc2c1
InChIKey: NXGVIDAYNDDLLI-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Caco-2 cells-derived DPP4
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 522.04, ALogP 4.2, HBA 7, HBD 2, PSA 95.7, QED 0.39
Compound (SMILES): N[C@@H](CC(=O)NC1(c2nc3ccc(OCCN4CCOCC4)cc3s2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F
InChIKey: IYUPXGCAYGHRFG-LJQANCHMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Caco-2 cells-derived DPP4
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 626.72, ALogP 2.9, HBA 9, HBD 2, PSA 123.85, QED 0.33
Compound (SMILES): Cc1ccccc1C(=O)N1CCC(N2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)CC1
InChIKey: FSFHENORZFDCAB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at muscarinic M1 receptor
Measurement: EC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 452.99, ALogP 4.23, HBA 4, HBD 1, PSA 61.34, QED 0.65
Compound (SMILES): Cc1cccc(C(=O)N2CCC(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)CC2)c1
InChIKey: OXJXXSDOAJKXKB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at muscarinic M1 receptor
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 418.54, ALogP 3.58, HBA 4, HBD 1, PSA 61.34, QED 0.71
Compound (SMILES): Cc1cccc(C(=O)N2CCC(N3CCC(n4c(=O)[nH]c5cc(Cl)ccc54)CC3)CC2)c1
InChIKey: ZSFAOJRFJGSUDK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at muscarinic M1 receptor
Measurement: EC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 452.99, ALogP 4.23, HBA 4, HBD 1, PSA 61.34, QED 0.65
Compound (SMILES): O=C(c1ccccc1C(F)(F)F)N1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: HTFHTKNLGFVJTQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at muscarinic M1 receptor
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 472.51, ALogP 4.29, HBA 4, HBD 1, PSA 61.34, QED 0.62
Compound (SMILES): CNc1nc(NCCc2ccncc2)ncc1-c1nnc(C2CC2)o1
InChIKey: UVQWMYZKDNUBPA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-tagged FLT3 by ELISA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 337.39, ALogP 2.5, HBA 8, HBD 2, PSA 101.65, QED 0.68
Compound (SMILES): OCCNc1nc(NCCc2ccncc2)ncc1-c1nnc(C2CC2)o1
InChIKey: CCGWJFXOILDJSD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-tagged FLT3 by ELISA
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 367.41, ALogP 1.86, HBA 9, HBD 3, PSA 121.88, QED 0.52
Compound (SMILES): CS(=O)(=O)CCNc1nc(NCCc2ccncc2)ncc1-c1nnc(C2CC2)o1
InChIKey: GXLDTWFOOJYTQA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-tagged FLT3 by ELISA
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 429.51, ALogP 1.91, HBA 10, HBD 2, PSA 135.79, QED 0.49
Compound (SMILES): c1ccc(Nc2nc(NCCc3ccncc3)ncc2-c2nnc(C3CC3)o2)cc1
InChIKey: QIFHLNBHFCPHQE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-tagged FLT3 by ELISA
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 399.46, ALogP 4.2, HBA 8, HBD 2, PSA 101.65, QED 0.45