lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)c2ccccc2)c(O)c1
InChIKey: DXGLGDHPHMLXJC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 228.25, ALogP 2.63, HBA 3, HBD 1, PSA 46.53, QED 0.82
Compound (SMILES): c1ccc2nc3c(nc2c1)c1ccccc1n3CCN1CCOCC1
InChIKey: MFVLXWUDVQMAHA-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 332.41, ALogP 3.07, HBA 5, HBD 0, PSA 43.18, QED 0.58
Compound (SMILES): CN1CCN(c2cc(N3CCCC3)nc(N)n2)CC1
InChIKey: YSAYBGMJMWXFOR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 6 hrs
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 262.36, ALogP 0.41, HBA 6, HBD 1, PSA 61.52, QED 0.83
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)O
InChIKey: LZIFLRQJFWVNPC-NBGMAUTBSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ1-2 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 1568.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: XWQVQFBTSBCKLI-FKXNDIMNSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to PSD-95 (unknown origin) assessed as binding constant (Kd) by MST analysis
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 2518.92
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(O[C@H](C)C(F)(F)F)nncc2c1
InChIKey: XANMCBRIKIVXBI-CYBMUJFWSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit
Measurement: IC50 = 1174 nM (pChEMBL 5.929999828338623)
Descriptors: MW 415.42, ALogP 4.83, HBA 4, HBD 1, PSA 64.11, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(-c3ccccc3)nncc2c1
InChIKey: LQXUFIFTFVOCHC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 379.46, ALogP 5.16, HBA 3, HBD 1, PSA 54.88, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(-c3ccccc3C)nncc2c1
InChIKey: GQXMJOSCBRZMKE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit
Measurement: IC50 = 2944 nM (pChEMBL 5.53000020980835)
Descriptors: MW 393.49, ALogP 5.47, HBA 3, HBD 1, PSA 54.88, QED 0.5
Compound (SMILES): CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1
InChIKey: YNNUSGIPVFPVBX-NHCUHLMSSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.9, ALogP 5.1, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): CCCOCCCNC(=S)Nc1cc(OC)c(Cl)cc1OC
InChIKey: BRLQYFVZAZKHIB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of DNA dependent DNA polymerase activity of HIV1 BH10 recombinant reverse transcriptase p66/p51 assessed as residual enzyme activity at 616 nM using rA.dT substrate by steady state kinetic assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 346.88, ALogP 3.46, HBA 4, HBD 2, PSA 51.75, QED 0.53
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccc2-c2ccccc2)CC1)NCc1ccccc1
InChIKey: LQFAQQWXFSOOQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-SB-26997 from human 5-HT7A receptor expressed in HEK293 cell membranes after 60 mins by microbeta counting analysis
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 441.62, ALogP 5.35, HBA 3, HBD 1, PSA 35.58, QED 0.43
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1
InChIKey: FDLYAMZZIXQODN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Ex vivo inhibition of PARP1 in human SW620 cells assessed as amount of poly(ADP-ribose) by whole cell assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 434.47, ALogP 2.35, HBA 4, HBD 1, PSA 86.37, QED 0.68
Compound (SMILES): CN(C)CCNC(=O)c1cc2c(s1)-c1ccc(Cl)cc1SC2
InChIKey: ITESNYBWKVFAEV-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 13477 nM (pChEMBL 4.869999885559082)
Descriptors: MW 352.91, ALogP 3.97, HBA 4, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CN1CCN(c2cc(NCc3ccccc3)nc(N)n2)CC1
InChIKey: GXRZHULPUGZJMQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in Sf9 cells co-expressing Galphai2 and Gbeta1gamma2 assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 298.39, ALogP 1.42, HBA 6, HBD 2, PSA 70.31, QED 0.89
Compound (SMILES): CN1CCN(c2cc(-c3ccccc3)nc(N)n2)CC1
InChIKey: NIJGWJIOMPHDBP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine displacement from human recombinant histamine H4 receptor expressed in SK-NM-C cells after 45 mins
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 269.35, ALogP 1.48, HBA 5, HBD 1, PSA 58.28, QED 0.89
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccc2-c2ccccc2)CC1)NCc1ccncc1
InChIKey: RIZPYDSXCAUQAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Cavia porcellus
UniProt: P50407
Assay: Agonist activity at 5HT7 receptor assessed as relaxation of substance P-induced Dunkin-Hartley guinea pig ileum contraction
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 442.61, ALogP 4.75, HBA 4, HBD 1, PSA 48.47, QED 0.46
Compound (SMILES): Cc1c(/N=C/c2cc(Br)cc(Br)c2O)cccc1C(=O)O
InChIKey: ARODOYFAWYMBKK-CNHKJKLMSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.06, ALogP 4.67, HBA 3, HBD 2, PSA 69.89, QED 0.72
Compound (SMILES): CN1CCN(c2cc(-c3ccc(Cl)cc3)nc(N)n2)CC1
InChIKey: YYUPHZVTHXGIJI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor L175'5.39V mutant transfected in HEK293T cells after 1.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 303.8, ALogP 2.13, HBA 5, HBD 1, PSA 58.28, QED 0.92
Compound (SMILES): O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCNCC1
InChIKey: RNGVSSIIHLHHSN-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Displacement of [3H]histamine from rat histamine H4 receptor expressed in HEK293 cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 263.73, ALogP 1.87, HBA 2, HBD 2, PSA 48.13, QED 0.83
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(OC3CCNCC3)c21
InChIKey: BGZVXNSBCSLMND-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human AKT2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 329.36, ALogP 1.21, HBA 9, HBD 2, PSA 116.91, QED 0.73
Compound (SMILES): N#Cc1ccc(CNC(=O)CCCCCN2CCN(c3ccccc3-c3ccccc3)CC2)cc1
InChIKey: BQEDZLDNNBDKDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 466.63, ALogP 5.22, HBA 4, HBD 1, PSA 59.37, QED 0.42
Compound (SMILES): CN(C)CCCOc1ccc(CCNC(=O)c2cc(Br)c[nH]2)cc1Br
InChIKey: MOWCGUQGNSAZSR-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of cloned adrenergic Alpha-1D receptor
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 473.21, ALogP 3.84, HBA 3, HBD 2, PSA 57.36, QED 0.54
Compound (SMILES): COc1ccc(Cc2ccc3nc(O)cc(C)c3c2)cc1S(=O)(=O)O
InChIKey: WGEZAODXRMUXFG-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of recombinant phosphatase activity of Cdc25A catalytic domain expressed in Escherichia coli BL21(DE3) using OMFP as substrate by spectrofluorimetric analysis
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 359.4, ALogP 3.09, HBA 5, HBD 2, PSA 96.72, QED 0.69
Compound (SMILES): CN1CCN(c2nc(N)nc3c2CCc2ccccc2-3)CC1
InChIKey: CEUMRIVIGREJGB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human histamine 3 receptor expressed in Sf9 cell membranes by liquid scintillation counting
Measurement: Ki = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 295.39, ALogP 1.58, HBA 5, HBD 1, PSA 58.28, QED 0.87
Compound (SMILES): Nc1nc2c(c(N3CCNCC3)n1)CCCc1ccccc1-2
InChIKey: KUZRWWLVBUPCRK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Displacement of [3H]histamine from rat histamine H4 receptor expressed in HEK293 cells
Measurement: Ki = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 295.39, ALogP 1.62, HBA 5, HBD 2, PSA 67.07, QED 0.84
Compound (SMILES): Nc1nc2c(c(N3CC[C@@H](N)C3)n1)CCCc1ccccc1-2
InChIKey: SDTRYHWIXVHTLM-GFCCVEGCSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Displacement of [3H]histamine from rat histamine H4 receptor expressed in HEK293 cells
Measurement: Ki = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 295.39, ALogP 1.75, HBA 5, HBD 2, PSA 81.06, QED 0.84
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3c2CCCc2ccccc2-3)C1
InChIKey: ZNRXWEGEMFPRJE-CYBMUJFWSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Displacement of [3H]histamine from rat histamine H4 receptor expressed in HEK293 cells
Measurement: Ki = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 309.42, ALogP 2.01, HBA 5, HBD 2, PSA 67.07, QED 0.89
Compound (SMILES): N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: MSWZFWKMSRAUBD-IVMDWMLBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 179.17, ALogP -3.25, HBA 6, HBD 5, PSA 116.17, QED 0.29
Compound (SMILES): COc1ccc2c(c1)CC[C@@H]1CN(CC[C@H]3CC[C@H](NC(=O)c4ccc5ccccc5c4)CC3)CCN21
InChIKey: PTRAWPOMIAVCDX-HCLMJZEPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiperone from D2 receptor in Sprague-Dawley rat caudate-putamen
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 497.68, ALogP 5.66, HBA 4, HBD 1, PSA 44.81, QED 0.48
Compound (SMILES): Cc1nc(-c2ccc(O)c(O)c2)cs1
InChIKey: NAJCJNKRIQETEO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 207.25, ALogP 2.53, HBA 4, HBD 2, PSA 53.35, QED 0.71
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NC(=O)c2ccc3ccccc3c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: QKVIHOUAEYBMIJ-OPXMRZJTSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-R(+)-7-OHDPAT from dopamine D3 receptor in rat brain homogenates
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 490.72, ALogP 5.83, HBA 5, HBD 2, PSA 71.25, QED 0.42
Compound (SMILES): N=C(N)N/N=C/C1=C(Cl)c2ccccc2CC1
InChIKey: OOCGRYVVXPBNID-FRKPEAEDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estradiol-induced coactivator peptide SRC binding to recombinant estrogen receptor by fluorescence polarization assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 248.72, ALogP 2.05, HBA 2, HBD 3, PSA 74.26, QED 0.43
Compound (SMILES): CCCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c2ccccc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: VEYJQJYLFDMMTQ-BUWVWOCESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-R(+)-7-OHDPAT from dopamine D3 receptor in rat brain homogenates
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 466.7, ALogP 5.07, HBA 5, HBD 2, PSA 71.25, QED 0.51
Compound (SMILES): CCOC(=O)C(O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(F)c2)c1C
InChIKey: QMMAGKWGLWQMID-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of TXB2 production by radioimmunoassay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 431.49, ALogP 3.59, HBA 6, HBD 1, PSA 85.6, QED 0.6
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc1ccc(-c2ccccc2)cc1
InChIKey: CZRQOVSWQHBFTO-KCHLEUMXSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus protease
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 608.79, ALogP 1.07, HBA 7, HBD 8, PSA 218.31, QED 0.04
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3sccc3n2)c1
InChIKey: XXLAEKOWCYJOKK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 313.38, ALogP 2.9, HBA 6, HBD 1, PSA 58.48, QED 0.79
Compound (SMILES): COc1ccc(Cc2cc3cc(OC)ccc3cc2-c2cccnc2)cc1
InChIKey: VQUARJCMNGAQJX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 expressed in baculovirus-infected insect microsomes
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 355.44, ALogP 5.51, HBA 3, HBD 0, PSA 31.35, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccco1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN)C(N)=O
InChIKey: OSKIRYSKGDEIOG-WTWMNNMUSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in CHO cells assessed as induction of intracellular calcium release measured for 300 secs by Fluo-3 AM dye-based fluorescence assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 777.97, ALogP -0.94, HBA 10, HBD 11, PSA 318.75, QED 0.03
Compound (SMILES): CN(C)C(=O)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: WGLILLWPZIBWTQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.44, ALogP -0.01, HBA 7, HBD 3, PSA 133.63, QED 0.57
Compound (SMILES): CCN(Cc1ccccc1)c1ccc2nc(N)nc(N)c2c1
InChIKey: XOMLMJSCDDLODI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibition of Mycobacterium avium dihydrofolate reductase
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 293.37, ALogP 2.82, HBA 5, HBD 2, PSA 81.06, QED 0.77
Compound (SMILES): CCN(Cc1cccc2ccccc12)c1ccc2nc(N)nc(N)c2c1
InChIKey: RRDCFLPDCXWHHN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibition of Mycobacterium avium dihydrofolate reductase
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 343.43, ALogP 3.97, HBA 5, HBD 2, PSA 81.06, QED 0.59
Compound (SMILES): CCN(Cc1ccc2ccccc2c1)c1ccc2nc(N)nc(N)c2c1
InChIKey: SXZPDRHCLNZYOT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibition of Mycobacterium avium dihydrofolate reductase
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 343.43, ALogP 3.97, HBA 5, HBD 2, PSA 81.06, QED 0.59
Compound (SMILES): CCN(Cc1cc(OC)ccc1OC)c1ccc2nc(N)nc(N)c2c1
InChIKey: ZDKAQGINSFSQDO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibition of Mycobacterium avium dihydrofolate reductase
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 353.43, ALogP 2.84, HBA 7, HBD 2, PSA 99.52, QED 0.7
Compound (SMILES): Cc1ccc(NC2=NC(=O)/C(=C/C=C/c3ccco3)S2)cc1C
InChIKey: WUUYGYKWRVUCMO-JLJGJNDSSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 5940 nM (pChEMBL 5.230000019073486)
Descriptors: MW 324.41, ALogP 4.54, HBA 4, HBD 1, PSA 54.6, QED 0.84
Compound (SMILES): C/C(=N\NC(=O)[C@@H]1C(=O)NC[C@H]1c1ccccc1)c1cccc(Br)c1
InChIKey: RQKXQCSEZPQBNZ-QSBCOWLBSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in HEK293T cells assessed as increase in intracellular calcium level by bioluminescence assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 400.28, ALogP 2.82, HBA 3, HBD 2, PSA 70.56, QED 0.47
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: LHNIIDJUOCFXAP-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt Ser 473 phosphorylation in human MDA-MB-361 cells with PIK3CA E545-K mutation
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 513.65, ALogP 2.15, HBA 9, HBD 1, PSA 107.55, QED 0.43
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCCC3)c(F)c2)CC1
InChIKey: RKKQUNNKTWJTLY-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35186
Assay: Inhibition of rat cathepsin K by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.61, ALogP 4.66, HBA 7, HBD 0, PSA 87.28, QED 0.47
Compound (SMILES): CCN(Cc1cc(Cl)cc(Cl)c1Cl)c1ccc2nc(N)nc(N)c2c1
InChIKey: LAQLUYMJSYVNIA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibition of Mycobacterium avium dihydrofolate reductase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 396.71, ALogP 4.78, HBA 5, HBD 2, PSA 81.06, QED 0.62
Compound (SMILES): CCCN(Cc1cc(OC)ccc1OC)c1ccc2nc(N)nc(N)c2c1
InChIKey: DUDMSPQMEYHILF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibition of Mycobacterium avium dihydrofolate reductase
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 367.45, ALogP 3.23, HBA 7, HBD 2, PSA 99.52, QED 0.66
Compound (SMILES): CCCN(Cc1ccc2ccccc2c1)c1ccc2nc(N)nc(N)c2c1
InChIKey: KRNZWFKAPBBIRZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibition of Mycobacterium avium dihydrofolate reductase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 357.46, ALogP 4.36, HBA 5, HBD 2, PSA 81.06, QED 0.55
Compound (SMILES): CCCCN(Cc1cc(OC)ccc1OC)c1ccc2nc(N)nc(N)c2c1
InChIKey: YVRSSTXQDABQOK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibition of Mycobacterium avium dihydrofolate reductase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 381.48, ALogP 3.62, HBA 7, HBD 2, PSA 99.52, QED 0.61
Compound (SMILES): CCCCN(Cc1ccc2ccccc2c1)c1ccc2nc(N)nc(N)c2c1
InChIKey: XROWQZMGTMLPOY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibition of Mycobacterium avium dihydrofolate reductase
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 371.49, ALogP 4.75, HBA 5, HBD 2, PSA 81.06, QED 0.51
Compound (SMILES): COc1ccc(-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2)cc1OC
InChIKey: KPDRLZMGHJWHQC-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon by fluorescence polarization assay
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 370.41, ALogP 4.86, HBA 5, HBD 2, PSA 82.96, QED 0.52
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1B(O)O
InChIKey: DMTPQYQQHYOTQM-BQBZGAKWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition Assay: The inhibitor solution is prepared by dissolving 3-5 mg of inhibitor in pH 2 solution (0.01 N HCl), such that the concentration of the solution is equal to 1 mg/10 mL. A 10 μL sample of this solution is then added to 990 μL of pH 8 buffer (0.1 M HEPES, 0.14 M NaCl), and the solution is allowed to stand at room temperature overnight.The enzyme solution is prepared by diluting 20 μL of DPIV (concentration 2.5 nM) into 40 mL of pH 8 buffer.The substrate solution is prepared by dissolving 2.0 mg of L-alanyl-L-proline-para-nitroanilide into 20 mL of pH 8 buffer.250 μL of enzyme solution is added to well #B1 to #H1, #A2 to #H2, and #A3 to #H3 of a 96 well plate, while well #A1 receives 250 μL of pH 8 buffer instead of enzyme solution. 904 of pH 8 buffer is then added to column 5 (from well #A5 to #H5).
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 244.06
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)c3ccc(O)c(O)c3)n2-c2ccc(Cl)cc2)cc1
InChIKey: VNJJARMKEXNMBM-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of Cdc25B (378-566) expressed in Escherichia coli
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 451.94, ALogP 5.28, HBA 7, HBD 2, PSA 88.24, QED 0.24
Compound (SMILES): COc1ccc2c(c1)CCc1c-2c2c(c3c4ccccc4n(CCO)c13)CNC2=O
InChIKey: QMLALHXGVBGFIC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02779
Assay: Inhibition of human MLK2 expressed in baculovirus insect cell system
Measurement: IC50 = 1582 nM (pChEMBL 5.800000190734863)
Descriptors: MW 398.46, ALogP 3.8, HBA 4, HBD 2, PSA 63.49, QED 0.55
Compound (SMILES): CC(C)Oc1ccc2c(c1)CCc1c-2c2c(c3c4ccccc4n(CCO)c13)CNC2=O
InChIKey: HSWWFIPPMAFLPH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human VEGFR3 expressed in baculovirus insect cell system
Measurement: IC50 = 2459 nM (pChEMBL 5.610000133514404)
Descriptors: MW 426.52, ALogP 4.58, HBA 4, HBD 2, PSA 63.49, QED 0.5
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(S)n2Cc1ccc(Cl)cc1
InChIKey: AFCLEMNPGSUBDT-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 322.78, ALogP 1.41, HBA 6, HBD 2, PSA 72.68, QED 0.7
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCC(F)(F)CC3)cc2)CC1
InChIKey: DYLHJNWFUXMPCG-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 522.6, ALogP 4.77, HBA 7, HBD 0, PSA 87.28, QED 0.44
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](CCN(C)C)C1=O
InChIKey: XHTANTIBUJVBIZ-PKTNWEFCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 547.68, ALogP 2.2, HBA 5, HBD 2, PSA 98.98, QED 0.41
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](CCNc2ccccn2)C1=O
InChIKey: OEIGIBOHBGEWLY-NGDRWEMDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 596.71, ALogP 3.14, HBA 6, HBD 3, PSA 120.66, QED 0.24
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](C/C=N/NC(=N)N)C1=O
InChIKey: DBDVRJVEKWLHPY-AXIZJSBMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 574.66, ALogP 1.1, HBA 6, HBD 5, PSA 170, QED 0.14
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@H](N)Cc1ccc(F)cc1
InChIKey: FBIBREHNRFMLIZ-PVHODMMVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 518.63, ALogP 3.05, HBA 4, HBD 2, PSA 95.74, QED 0.46
Compound (SMILES): CC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@H](N)Cc1ccc(F)cc1
InChIKey: YBCXRFXRMKTZQS-ZNZIZOMTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 504.61, ALogP 2.66, HBA 4, HBD 2, PSA 95.74, QED 0.49
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](C)C1=O
InChIKey: GQPNXZXCXCXNAT-MUEKUWCCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 490.58, ALogP 2.27, HBA 4, HBD 2, PSA 95.74, QED 0.53
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)s1
InChIKey: VEWBFNJDWKCEPL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human cannabinoid CB2 receptor expressed in CHOK1 cells assessed as cAMP activity
Measurement: EC50 = 23210 nM (pChEMBL 4.630000114440918)
Descriptors: MW 514.28, ALogP 6.11, HBA 5, HBD 1, PSA 50.16, QED 0.46
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](C(C)C)C1=O
InChIKey: SUZIFVSOOKUPKE-PVHODMMVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 518.63, ALogP 2.9, HBA 4, HBD 2, PSA 95.74, QED 0.48
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(C)=O
InChIKey: HJSDVHQHZYTQEH-ULNSLHSMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 1076 nM (pChEMBL 5.96999979019165)
Descriptors: MW 560.67, ALogP 3.22, HBA 4, HBD 2, PSA 98.82, QED 0.4
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C(C)(C)C
InChIKey: SCWYPKQWJXXMFD-NGDRWEMDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 602.75, ALogP 4.25, HBA 4, HBD 2, PSA 98.82, QED 0.36
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)COC
InChIKey: VTKKYXSRNMKYHV-ULNSLHSMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 590.7, ALogP 2.85, HBA 5, HBD 2, PSA 108.05, QED 0.34
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C1CCC(=O)N1
InChIKey: NSBYFZXDVSHNEF-WDSZSSPESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 629.73, ALogP 2.48, HBA 5, HBD 3, PSA 127.92, QED 0.3
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1cscn1
InChIKey: NOMHNUFAKKUFFP-GGCFSWKVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 629.76, ALogP 3.97, HBA 6, HBD 2, PSA 111.71, QED 0.26
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1ccncc1
InChIKey: BKDGLTMSFYSIAO-RTOKGZNSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 623.73, ALogP 3.91, HBA 5, HBD 2, PSA 111.71, QED 0.26
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1cccnc1
InChIKey: NVXVBSBXBTZZNU-RTOKGZNSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 623.73, ALogP 3.91, HBA 5, HBD 2, PSA 111.71, QED 0.26
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1ccccn1
InChIKey: BUTABXHVJVEFTF-RTOKGZNSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 984 nM (pChEMBL 6.010000228881836)
Descriptors: MW 623.73, ALogP 3.91, HBA 5, HBD 2, PSA 111.71, QED 0.26
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C(C)(C)N
InChIKey: RDQOUEKWQGRDRJ-ULNSLHSMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 603.74, ALogP 2.94, HBA 5, HBD 3, PSA 124.84, QED 0.31
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C1(N)CC1
InChIKey: GEDCOLLODBJRNS-ULNSLHSMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 848 nM (pChEMBL 6.070000171661377)
Descriptors: MW 601.72, ALogP 2.69, HBA 5, HBD 3, PSA 124.84, QED 0.31
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C1(N)CCC1
InChIKey: DUSMRMPLECSLRG-NGDRWEMDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 615.75, ALogP 3.08, HBA 5, HBD 3, PSA 124.84, QED 0.31
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C1(N)CCCC1
InChIKey: WOWDZBDFXRWMIV-AYQJTBPPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 629.78, ALogP 3.47, HBA 5, HBD 3, PSA 124.84, QED 0.3
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)CNC
InChIKey: JICSVJQEGDFDBH-ULNSLHSMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 589.71, ALogP 2.42, HBA 5, HBD 3, PSA 110.85, QED 0.3
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@H](C)NC
InChIKey: AHYGIWNTGDKMRR-SUAIOLNFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 603.74, ALogP 2.81, HBA 5, HBD 3, PSA 110.85, QED 0.3
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@@H]1CCCN1
InChIKey: RQHOEQDAYOKRHG-JVVMDBNWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 615.75, ALogP 2.96, HBA 5, HBD 3, PSA 110.85, QED 0.31
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@H]1CCCCN1
InChIKey: DEMSFZJYAYNEHZ-ZRTHHSRSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 629.78, ALogP 3.35, HBA 5, HBD 3, PSA 110.85, QED 0.3
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C1CCNCC1
InChIKey: DZBWWVGXDVRUHV-RTOKGZNSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 629.78, ALogP 3.2, HBA 5, HBD 3, PSA 110.85, QED 0.3
Compound (SMILES): CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@@H]1Cc2ccccc2CN1
InChIKey: SYYCZXDFWBANLC-WLPVSNDTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells assessed as effect on CRE-driven luminescence by luciferase reporter gene assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 677.82, ALogP 3.92, HBA 5, HBD 3, PSA 110.85, QED 0.22
Compound (SMILES): CNC(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: ZMOPTLXEYOVARP-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [125I]HEAT from adrenergic alpha2B receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 463.02, ALogP 4.75, HBA 3, HBD 2, PSA 52.57, QED 0.53
Compound (SMILES): O=C(O)CSc1nc(Cl)cc(Nc2cccc3c2CCC3)n1
InChIKey: OGXCCWPSBAOWEN-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Activation of human Gal4-fused RXRgamma LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 335.82, ALogP 3.54, HBA 5, HBD 2, PSA 75.11, QED 0.49
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)s1
InChIKey: FHERKDAGTCJXFZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human cannabinoid CB2 receptor expressed in CHOK1 cells assessed as cAMP activity
Measurement: EC50 = 23670 nM (pChEMBL 4.630000114440918)
Descriptors: MW 469.83, ALogP 6, HBA 5, HBD 1, PSA 50.16, QED 0.51
Compound (SMILES): Cc1c(C(=O)NN2CCCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)s1
InChIKey: GMJBSGFSLCGHEK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human cannabinoid CB2 receptor expressed in CHOK1 cells assessed as cAMP activity
Measurement: EC50 = 12810 nM (pChEMBL 4.889999866485596)
Descriptors: MW 483.85, ALogP 6.39, HBA 5, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): CCCC#Cc1ccc(-c2c(C)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: JZTVVSVXEDLCTL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 501.48, ALogP 6.5, HBA 5, HBD 1, PSA 50.16, QED 0.41
Compound (SMILES): CCOC(=O)CN(Cc1ccccc1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: RYOHTLPDVCSHSF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin using S-2238 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 502.62, ALogP 4.21, HBA 7, HBD 2, PSA 101.11, QED 0.24
Compound (SMILES): c1ccc(-c2cccc3c2OCC(C2=NCCN2)O3)cc1
InChIKey: MQSPJCMZCOHHPI-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human recombinant adrenergic Alpha-2C receptor expressed in CHO cells assessed as stimulation of extracellular acidification
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 280.33, ALogP 2.5, HBA 4, HBD 1, PSA 42.85, QED 0.92
Compound (SMILES): c1ccc(-c2cccc3c2OC(C2=NCCN2)CO3)cc1
InChIKey: LOGUSYSMQQMCJG-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human recombinant adrenergic Alpha-2C receptor expressed in CHO cells assessed as stimulation of extracellular acidification
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 280.33, ALogP 2.5, HBA 4, HBD 1, PSA 42.85, QED 0.92
Compound (SMILES): CC(C)Cc1sc(N)nc1-c1ccc(P(=O)(O)O)o1
InChIKey: XJMYIJPPDSZOPN-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 302.29, ALogP 1.99, HBA 5, HBD 3, PSA 109.58, QED 0.75
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccc(OC3CCNCC3)c(Br)c2)C1)c1ccc(Cl)c(Cl)c1
InChIKey: SXVZDDYARZWATR-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 527.29, ALogP 4.89, HBA 4, HBD 2, PSA 53.6, QED 0.56
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: GEFDXUZHLNJUMR-HNNXBMFYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to serotonin transporter
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 433.36, ALogP 2.94, HBA 5, HBD 3, PSA 87.66, QED 0.5
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)NCCNC)c21
InChIKey: RIIYKHQJSKRYKG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 expressed in Sf9 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 330.35, ALogP 0.03, HBA 9, HBD 3, PSA 136.78, QED 0.54
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CC[C@@H](N)C3)c21
InChIKey: PHWHNHYZZNJPLB-MRVPVSSYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 expressed in Sf9 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCNCC3)c21
InChIKey: CUAJADFGIOFJQT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 expressed in Sf9 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 342.36, ALogP 0.13, HBA 9, HBD 2, PSA 127.99, QED 0.69
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)NC3CCCNC3)c21
InChIKey: GRMVBDUZCLNCGD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 expressed in Sf9 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 356.39, ALogP 0.57, HBA 9, HBD 3, PSA 136.78, QED 0.62
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(OCC3CCNCC3)c21
InChIKey: FIFFDYNJQGROBO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 expressed in Sf9 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 343.39, ALogP 1.46, HBA 9, HBD 2, PSA 116.91, QED 0.71
Compound (SMILES): CNC1CN(c2nc(N)nc3c2CCCc2ccccc2-3)C1
InChIKey: ZXPVZPKWXXNARI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 295.39, ALogP 1.62, HBA 5, HBD 2, PSA 67.07, QED 0.88
Compound (SMILES): Nc1nc2c(c(N3CCNCC3)n1)CCCc1ccc(F)cc1-2
InChIKey: ZKRHBPHZPPNOHI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293 cells
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 313.38, ALogP 1.76, HBA 5, HBD 2, PSA 67.07, QED 0.84
Compound (SMILES): Nc1nc2c(c(N3CCNCC3)n1)CCCCC2c1ccccc1
InChIKey: LTSQOGQDXSXTPV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293 cells
Measurement: Ki = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 323.44, ALogP 2.33, HBA 5, HBD 2, PSA 67.07, QED 0.83
Compound (SMILES): CC(C)(C)CCN1CC[C@H](CNC(=O)c2cc(Cl)cc(Cl)c2)[C@H](F)C1
InChIKey: HQZBFDAIHIKVRO-CXAGYDPISA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of muscarinic M2 receptor
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 389.34, ALogP 4.82, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CC5CCNCC5)c4)ccc3F)c2)CCN1
InChIKey: ZOZCBLGQKDOWFZ-QHCPKHFHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.69, ALogP 4.76, HBA 4, HBD 3, PSA 56.4, QED 0.41
Compound (SMILES): N[C@@H](Cn1c(=O)[nH]c(=O)c2cocc21)C(=O)O
InChIKey: CAXDSUJFJPXUEH-YFKPBYRVSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR5(Q)1b expressed in Sf9 cells
Measurement: Ki = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 239.19, ALogP -1.31, HBA 6, HBD 3, PSA 131.32, QED 0.61
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)NC3CCNCC3)c21
InChIKey: LXUZPJDXRCSLIZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63644
Assay: Inhibition of rat ROCK1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 356.39, ALogP 0.57, HBA 9, HBD 3, PSA 136.78, QED 0.62
Compound (SMILES): CN(CCO/N=C1C(=C2/C(=O)Nc3cc(Br)ccc32)/Nc2ccccc2/1)CC(O)CO
InChIKey: RWKFWKPIQLFUQP-OQBIKMBDSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) after 120 mins in presence of [33P]ATP
Measurement: IC50 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 487.35, ALogP 2.24, HBA 7, HBD 4, PSA 106.42, QED 0.27
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1
InChIKey: MNEXDVSJIUQQRH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.54, ALogP 3.24, HBA 6, HBD 2, PSA 79.38, QED 0.6