lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)NC(Sc2ccc([N+](=O)[O-])cc2)C(Cl)(Cl)Cl)cc1
InChIKey: XFAKQJSOOQVAHX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel assessed as inhibition of 4-hydroxy-2-nonenal-induced response
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 419.72, ALogP 5.12, HBA 4, HBD 1, PSA 72.24, QED 0.24
Compound (SMILES): BrCc1ccccc1
InChIKey: AGEZXYOZHKGVCM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 171.04, ALogP 2.58, HBA 0, HBD 0, PSA 0, QED 0.57
Compound (SMILES): Oc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2
InChIKey: KLGQSVMIPOVQAX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Binding affinity to TNKS1
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 312.32, ALogP 3.66, HBA 4, HBD 1, PSA 46.01, QED 0.87
Compound (SMILES): C/C=C/C[C@@H](C)C(=O)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: YJDYDFNKCBANTM-QCWCSKBGSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) (Digoxin: 0.1 uM) in MDR1-expressing LLC-PK1 cells
Measurement: IC50 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 1214.65
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(=O)O
InChIKey: GNWWFEVBHYESNK-XGGJEREUSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 296.48, ALogP 5.22, HBA 2, HBD 1, PSA 37.3, QED 0.44
Compound (SMILES): C/C=C/C=C/C=C\CC/C=C/C(=O)NCC(C)(C)O
InChIKey: LHFKHAVGGJJQFF-UEOYEZOQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-Win55212-2 from human CB1 receptor expressed in CHO cells preincubated for 1 hr followed by radioligand addition measured after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 263.38, ALogP 2.9, HBA 2, HBD 2, PSA 49.33, QED 0.4
Compound (SMILES): Cc1ccc(N=C=O)cc1N=C=O
InChIKey: DVKJHBMWWAPEIU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 174.16, ALogP 1.93, HBA 4, HBD 0, PSA 58.86, QED 0.51
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIKey: MYHXHCUNDDAEOZ-FOSBLDSVSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.46, ALogP 4.06, HBA 3, HBD 2, PSA 74.6, QED 0.42
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O
InChIKey: BGKHCLZFGPIKKU-LDDQNKHRSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Nurr1 in human SK-N-BE(2)-C cells measured by NBRE-based luciferase reporter gene assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 336.47, ALogP 4.28, HBA 3, HBD 2, PSA 74.6, QED 0.39
Compound (SMILES): CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: HEQDZPHDVAOBLN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel assessed as inhibition of formalin-induced intracellular calcium influx
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 355.4, ALogP 1.2, HBA 7, HBD 1, PSA 90.92, QED 0.76
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])C1c1ccccc1C(F)(F)F
InChIKey: ZFLWDHHVRRZMEI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 356.3, ALogP 3.35, HBA 5, HBD 1, PSA 81.47, QED 0.51
Compound (SMILES): CCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: GOWXONIFDQHALJ-ZDVFKUJDSA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q42656
Assay: Inhibition of alpha-galactosidase from coffee beans
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.47, ALogP -1.09, HBA 9, HBD 6, PSA 143.89, QED 0.28
Compound (SMILES): CCCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: HXLITFAGQOAVKE-WKTMMLQWSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant beta-glucocerebrosidase at pH 7.4 after 10 mins by fluorimetry
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 386.49, ALogP -0.69, HBA 9, HBD 6, PSA 143.89, QED 0.27
Compound (SMILES): CCCCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: DCJWZIGHKBTFDW-OXHPVDPFSA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q42656
Assay: Inhibition of alpha-galactosidase from coffee beans
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.52, ALogP -0.3, HBA 9, HBD 6, PSA 143.89, QED 0.26
Compound (SMILES): CCCCCCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: BNEBWGRZFSZRAG-XLGNRPJKSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant beta-glucocerebrosidase at pH 5.2 after 10 mins by fluorimetry
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 428.57, ALogP 0.48, HBA 9, HBD 6, PSA 143.89, QED 0.23
Compound (SMILES): CCCCCCCCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: NQJWAXBXRCRIRR-FPDSAVIVSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of beta-glucocerebrosidase at pH 5.2 by Lineweaver-Burke plot analysis
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 456.63, ALogP 1.26, HBA 9, HBD 6, PSA 143.89, QED 0.2
Compound (SMILES): CCCOCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: FLUOEQUIGPEGGG-WKTMMLQWSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of beta-glucocerebrosidase at pH 5.2 by Lineweaver-Burke plot analysis
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 402.49, ALogP -1.46, HBA 10, HBD 6, PSA 153.12, QED 0.23
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](O)[C@@H](NCc2cn(CCc3ccccc3)nn2)[C@H](O)[C@H]1O
InChIKey: YAYXNORBGXQXFG-ZDVFKUJDSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant beta-glucocerebrosidase after 10 mins by fluorimetry
Measurement: IC50 = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 364.4, ALogP -2.2, HBA 9, HBD 6, PSA 143.89, QED 0.34
Compound (SMILES): COC(=O)c1cccc2c1Cc1ccccc1N=C2
InChIKey: RNCCOSMXJQOWRS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in T-REx-HEK293 cells at 75 mV holding potential by patch-clamp electrophysiology
Measurement: EC50 = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 251.28, ALogP 3.13, HBA 3, HBD 0, PSA 38.66, QED 0.62
Compound (SMILES): Cc1nc(N2CCOCC2)sc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: CGUSMFXMNDINBL-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 422.6, ALogP 4.53, HBA 6, HBD 0, PSA 41.49, QED 0.6
Compound (SMILES): Cc1nc(-c2ccccn2)sc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: SFUPJWCVPLXENZ-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 414.58, ALogP 5.76, HBA 5, HBD 0, PSA 41.91, QED 0.42
Compound (SMILES): Cc1nc(-c2cccnc2)sc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: SQRYZHXHZZAKRK-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 414.58, ALogP 5.76, HBA 5, HBD 0, PSA 41.91, QED 0.42
Compound (SMILES): Cc1c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)nnn1-c1ccc(F)cc1F
InChIKey: UBKCIYMLUUFSDB-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 433.51, ALogP 5.1, HBA 5, HBD 0, PSA 46.84, QED 0.44
Compound (SMILES): O=C(O)c1ccc2ccccc2c1O.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: XTZNCVSCVHTPAI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): O=C(Cc1ccccc1)Nc1cc2cc[nH]c(=O)c2cc1Cl
InChIKey: NUMKSHPDXMTIAA-UHFFFAOYSA-N
Target: Myotonin-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q09013
Assay: Inhibition of DMPK
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 312.76, ALogP 3.36, HBA 2, HBD 2, PSA 61.96, QED 0.78
Compound (SMILES): NC(C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl)c1ccccc1
InChIKey: LZKXNZXRQFFQAH-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of Prkce
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 327.77, ALogP 2.82, HBA 3, HBD 3, PSA 87.98, QED 0.69
Compound (SMILES): Cc1c(-c2ccc(Cl)cc2)noc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: PBKPCQGTLBWXBQ-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 431.97, ALogP 6.55, HBA 4, HBD 0, PSA 42.16, QED 0.36
Compound (SMILES): Cc1onc(-c2ccc(Cl)cc2)c1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: CNMDDAFIBJNBFQ-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 431.97, ALogP 6.55, HBA 4, HBD 0, PSA 42.16, QED 0.36
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3c(-c4ccccc4)nn(C)c3Cl)ccc2c1
InChIKey: BHVLKNXTDWOMMA-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 430.98, ALogP 5.98, HBA 4, HBD 0, PSA 33.95, QED 0.39
Compound (SMILES): Cc1onc(-c2ccccc2)c1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: CUVRRTILZWEZCN-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 397.52, ALogP 5.89, HBA 4, HBD 0, PSA 42.16, QED 0.42
Compound (SMILES): CNC(C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl)c1ccccc1
InChIKey: SAGGCAPQVJYEGE-UHFFFAOYSA-N
Target: Myotonin-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q09013
Assay: Inhibition of DMPK
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 341.8, ALogP 3.08, HBA 3, HBD 3, PSA 73.99, QED 0.68
Compound (SMILES): O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)C(NC1CC1)c1ccccc1
InChIKey: SKYALJGMRAGHEN-UHFFFAOYSA-N
Target: Myotonin-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q09013
Assay: Inhibition of DMPK
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 367.84, ALogP 3.61, HBA 3, HBD 3, PSA 73.99, QED 0.64
Compound (SMILES): CN(C)C(C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl)c1ccccc1
InChIKey: SWUSXUHTTZKEQG-UHFFFAOYSA-N
Target: Myotonin-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q09013
Assay: Inhibition of DMPK
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 355.83, ALogP 3.42, HBA 3, HBD 2, PSA 65.2, QED 0.75
Compound (SMILES): Fc1ccc(-n2ncc3cc(-c4ccccc4)ccc32)cc1
InChIKey: CYDLCUXCVZSTJQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 288.32, ALogP 4.83, HBA 2, HBD 0, PSA 17.82, QED 0.52
Compound (SMILES): Fc1ccc(-n2ncc3cc(-c4ccccc4C(F)(F)F)ccc32)cc1
InChIKey: KXMIQTYNLXAGIV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 356.32, ALogP 5.85, HBA 2, HBD 0, PSA 17.82, QED 0.41
Compound (SMILES): Fc1ccc(-n2ncc3cc(-c4cccc(C(F)(F)F)c4)ccc32)cc1
InChIKey: MBWIUTICWNMOQW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 356.32, ALogP 5.85, HBA 2, HBD 0, PSA 17.82, QED 0.41
Compound (SMILES): O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@@H]1CNC[C@H]1c1ccc(Cl)cc1
InChIKey: XBFAFSAUQFDEOK-JKSUJKDBSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PRKCE
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.28, ALogP 3.78, HBA 3, HBD 3, PSA 73.99, QED 0.62
Compound (SMILES): CCCc1nc(C)c2c(NS(C)(=O)=O)nc3ccc(OC)nc3n12
InChIKey: WYHTXPAKFZNNJB-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 349.42, ALogP 1.92, HBA 7, HBD 1, PSA 98.48, QED 0.76
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: IEWYEWDDQWYJLU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin) Phe26, Tyr390, Glu397, Leu353 residues
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 327.38, ALogP 3.45, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): Cc1cc(OCCCNCCc2c[nH]cn2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: DTGZGHPOXFQXNP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 407.49, ALogP 4.31, HBA 4, HBD 3, PSA 78.62, QED 0.36
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3nc4ccccc4s3)ccc2c1
InChIKey: JUQKBZXPODCAKJ-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 373.52, ALogP 5.54, HBA 4, HBD 0, PSA 29.02, QED 0.47
Compound (SMILES): Cc1c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)sc2nc3ccccc3n12
InChIKey: JHZTZJQZFCCJBJ-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 426.59, ALogP 6.1, HBA 5, HBD 0, PSA 33.43, QED 0.35
Compound (SMILES): Cc1c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)sc2ncnn12
InChIKey: BCSPALWWQLYRIR-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 377.52, ALogP 4.34, HBA 6, HBD 0, PSA 46.32, QED 0.53
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3cn4c(n3)SCC4)ccc2c1
InChIKey: UWCNFUQEKWPTHW-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 364.52, ALogP 4.23, HBA 5, HBD 0, PSA 33.95, QED 0.69
Compound (SMILES): Cc1nc2ccccn2c1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: KOLWUEPBLSFTTN-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 370.5, ALogP 4.88, HBA 4, HBD 0, PSA 33.43, QED 0.51
Compound (SMILES): O=C(CNCc1ccccc1)Nc1cc2cc[nH]c(=O)c2cc1Cl
InChIKey: UIWCYNRIHYQWRJ-UHFFFAOYSA-N
Target: Myotonin-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q09013
Assay: Inhibition of DMPK
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 341.8, ALogP 2.91, HBA 3, HBD 3, PSA 73.99, QED 0.67
Compound (SMILES): Fc1ccc(-n2ncc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1
InChIKey: HLQDKDNOSPNGGW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.32, ALogP 5.85, HBA 2, HBD 0, PSA 17.82, QED 0.41
Compound (SMILES): N#Cc1ccccc1-c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: VUTMSTDGJXSCFU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 313.34, ALogP 4.7, HBA 3, HBD 0, PSA 41.61, QED 0.54
Compound (SMILES): N#Cc1cccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c1
InChIKey: IUMAGUPBPGESDT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay
Measurement: IC50 > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 313.34, ALogP 4.7, HBA 3, HBD 0, PSA 41.61, QED 0.54
Compound (SMILES): N#Cc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)cc1
InChIKey: WCYCETJNKIDBFS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 313.34, ALogP 4.7, HBA 3, HBD 0, PSA 41.61, QED 0.54
Compound (SMILES): Cc1ccccc1-c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: QSKMILLSYSDJSW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 302.35, ALogP 5.14, HBA 2, HBD 0, PSA 17.82, QED 0.5
Compound (SMILES): Cc1cccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c1
InChIKey: KTIZFJWMSMRJHW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 302.35, ALogP 5.14, HBA 2, HBD 0, PSA 17.82, QED 0.5
Compound (SMILES): CCc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: VWLICWIIYRNSBY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 341.41, ALogP 3.7, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): CC(C)c1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: WDOKYKUATUAREU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 100.7 nM (pChEMBL 7)
Descriptors: MW 355.44, ALogP 4.26, HBA 5, HBD 0, PSA 39.82, QED 0.55
Compound (SMILES): Cn1c2ccsc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIKey: HIZGLSDRZMTSGJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M1 isoform. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 313.36, ALogP 3.14, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): COc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: PFZLVRJOFMJDJK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M1 isoform. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 343.38, ALogP 3.15, HBA 6, HBD 0, PSA 49.05, QED 0.57
Compound (SMILES): CSc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: KNCIHDGEEMFGMQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M1 isoform. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 359.45, ALogP 3.86, HBA 6, HBD 0, PSA 39.82, QED 0.52
Compound (SMILES): Cn1c2cc([S+](C)[O-])sc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIKey: QWORNIYQFHGHHU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M1 isoform. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.45, ALogP 2.87, HBA 6, HBD 0, PSA 62.88, QED 0.52
Compound (SMILES): O=C(CCc1ccn(-c2ccccc2)n1)Nc1ccccc1C(=O)O
InChIKey: JTPKNNPOAKKBFI-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from GRP109A receptor
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 335.36, ALogP 3.14, HBA 4, HBD 2, PSA 84.22, QED 0.72
Compound (SMILES): Cc1c(CC(C)C(=O)Nc2ccccc2C(=O)O)cnn1-c1ccc(O)cc1
InChIKey: XUZKZJUMJQXACN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from GRP109A receptor
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 379.42, ALogP 3.4, HBA 5, HBD 3, PSA 104.45, QED 0.61
Compound (SMILES): Cc1cc(OCCCN2CCc3nc[nH]c3C2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: MGPIMNVSULKFFK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125H]iodoproxyphan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells
Measurement: EC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 419.5, ALogP 4.54, HBA 4, HBD 2, PSA 69.83, QED 0.45
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccc4nccnc4c3)ccc2c1
InChIKey: PPMCUVCEZBSOGR-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 368.48, ALogP 4.87, HBA 4, HBD 0, PSA 41.91, QED 0.52
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccc4c(c3)COCO4)ccc2c1
InChIKey: OWYPWYDPIBLTEG-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 374.48, ALogP 4.8, HBA 4, HBD 0, PSA 34.59, QED 0.66
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccc(C#N)s3)ccc2c1
InChIKey: MHAQFNSWCQLYOT-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 347.49, ALogP 4.86, HBA 4, HBD 0, PSA 39.92, QED 0.68
Compound (SMILES): CCOC(=N)c1ccc(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)s1
InChIKey: FWRAPQVKJFNVCO-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 393.56, ALogP 5.35, HBA 5, HBD 1, PSA 49.21, QED 0.45
Compound (SMILES): CC(C)[C@]1(C)SC(N[C@H]2C[C@@H]3CC[C@H]2C3)=NC1=O
InChIKey: YCNCXQNUXCHRRX-ZHPDPMBESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]-cortisone human 17beta-HSD1 expressed in Escherichia coli after 30 mins by scintillation proximity assay
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 266.41, ALogP 2.81, HBA 3, HBD 1, PSA 41.46, QED 0.84
Compound (SMILES): Cc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)cc1
InChIKey: ZHFMHKBHNIHCOX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.35, ALogP 5.14, HBA 2, HBD 0, PSA 17.82, QED 0.5
Compound (SMILES): CCOc1ccccc1-c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: RESUKSBAYZBGEC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 332.38, ALogP 5.23, HBA 3, HBD 0, PSA 27.05, QED 0.51
Compound (SMILES): CCOc1cccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c1
InChIKey: GHPKGWAUDHFBQX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 332.38, ALogP 5.23, HBA 3, HBD 0, PSA 27.05, QED 0.51
Compound (SMILES): Oc1cccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c1
InChIKey: WMFVCPSRBAMYCG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 304.32, ALogP 4.54, HBA 3, HBD 1, PSA 38.05, QED 0.59
Compound (SMILES): Oc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)cc1
InChIKey: LZIXLNRSNIDKGZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 304.32, ALogP 4.54, HBA 3, HBD 1, PSA 38.05, QED 0.59
Compound (SMILES): Cn1c2cc([N+](=O)[O-])sc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIKey: AKETZYLTCMETAG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 358.35, ALogP 3.05, HBA 7, HBD 0, PSA 82.96, QED 0.42
Compound (SMILES): CC(=O)Nc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: GKYHNFMHUDRFJO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M1 isoform. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 370.41, ALogP 3.1, HBA 6, HBD 1, PSA 68.92, QED 0.6
Compound (SMILES): Cn1c2cc(C#N)sc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIKey: SMHBUEWLEDJPBO-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1751 ]
Measurement: Potency = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 338.37, ALogP 3.01, HBA 6, HBD 0, PSA 63.61, QED 0.56
Compound (SMILES): Cc1c(CC(C)C(=O)NC2=C(C(=O)O)CCCC2)cnn1-c1ccc(O)cc1
InChIKey: TZGGJKMAPZGDSV-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from GRP109A receptor
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 383.45, ALogP 3.09, HBA 5, HBD 3, PSA 104.45, QED 0.71
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccccn3)ccc2c1
InChIKey: LYWRKVXAAMHTBS-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 317.44, ALogP 4.32, HBA 3, HBD 0, PSA 29.02, QED 0.72
Compound (SMILES): Cc1nc(-c2ccncc2)sc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: YCFCCUQNGIHNCB-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 414.58, ALogP 5.76, HBA 5, HBD 0, PSA 41.91, QED 0.42
Compound (SMILES): Cc1nc(-c2nc(-c3ccc4cc(CCN5CCC[C@H]5C)ccc4n3)cs2)cs1
InChIKey: IGONDOBLYLNKTI-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 420.61, ALogP 5.82, HBA 6, HBD 0, PSA 41.91, QED 0.41
Compound (SMILES): Cc1cc(-c2nc(-c3ccc4cc(CCN5CCC[C@H]5C)ccc4n3)cs2)no1
InChIKey: YEXIBZKBLZVZSI-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 404.54, ALogP 5.35, HBA 6, HBD 0, PSA 55.05, QED 0.45
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3cnc4c(c3)OCO4)ccc2c1
InChIKey: GGPUVZHICLSIOX-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 361.45, ALogP 4.05, HBA 5, HBD 0, PSA 47.48, QED 0.7
Compound (SMILES): O=C(CCCCN1CCOCC1)Nc1ccc(-c2cccnc2)cc1
InChIKey: XCHIZTUBUXZESJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR expressed in HEK292 cells after 4 hrs by liquid scintillation counting
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 339.44, ALogP 3.19, HBA 4, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: ZLLNZPHWDAFSSY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as inhibition of dexamethasone-induced luciferase transactivation activity after 24 hrs
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 477.48, ALogP 5.54, HBA 4, HBD 1, PSA 63.99, QED 0.38
Compound (SMILES): O=S(=O)(Nc1ccccc1)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: KITMBHWKRRKXPH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 511.5, ALogP 6.65, HBA 4, HBD 1, PSA 63.99, QED 0.27
Compound (SMILES): CCNS(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: WAKOIDMSJVVKKI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as inhibition of dexamethasone-induced luciferase transactivation activity after 24 hrs
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 463.46, ALogP 5.15, HBA 4, HBD 1, PSA 63.99, QED 0.42
Compound (SMILES): O=S(=O)(NCCO)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: IEZFNUXVGKYXMU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 479.46, ALogP 4.12, HBA 5, HBD 2, PSA 84.22, QED 0.41
Compound (SMILES): CCCc1nc(C)c2c(C)nc3ccc(OC)nc3n12
InChIKey: YNADXFWEXJTQSZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant human PDE4A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 270.34, ALogP 2.86, HBA 5, HBD 0, PSA 52.31, QED 0.73
Compound (SMILES): Cn1c2cc(C=O)sc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIKey: WZZCTWMITOXLPX-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 341.37, ALogP 2.95, HBA 6, HBD 0, PSA 56.89, QED 0.54
Compound (SMILES): Cn1c2cc(CO)sc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIKey: VHZPNPZGXXDCOL-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 343.38, ALogP 2.63, HBA 6, HBD 1, PSA 60.05, QED 0.62
Compound (SMILES): Cn1c2cc(B(O)O)sc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIKey: QFALPJSEBRWNQT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.18
Compound (SMILES): CC(=O)c1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: VQFDKGMHSLXKBA-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 355.39, ALogP 3.34, HBA 6, HBD 0, PSA 56.89, QED 0.53
Compound (SMILES): CC(O)c1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: JSCKNKLLUFQKEX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 357.41, ALogP 3.19, HBA 6, HBD 1, PSA 60.05, QED 0.61
Compound (SMILES): O=C(Nc1cccc(-n2ccc3c(NC(=O)c4ccccc4)nccc32)c1)c1ccc(N2CCOCC2)c(C(F)(F)F)c1
InChIKey: FDCXXPBBHPICRU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 585.59, ALogP 6.39, HBA 6, HBD 2, PSA 88.49, QED 0.24
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccn4ncnc4n3)ccc2c1
InChIKey: AGDVFPLNDDIXBY-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 358.45, ALogP 3.37, HBA 6, HBD 0, PSA 59.21, QED 0.56
Compound (SMILES): CCN1CCC(CNc2nccc(-c3cccnc3Oc3ccc(Nc4nc5ccccc5[nH]4)c4ccccc34)n2)CC1
InChIKey: QSIAXFKUFXOHHK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 570.7, ALogP 7.25, HBA 8, HBD 3, PSA 103.88, QED 0.17
Compound (SMILES): CN1CCCC1CCNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)c3ccccc23)n1
InChIKey: SBSYQSASKXLENU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 556.67, ALogP 7, HBA 8, HBD 3, PSA 103.88, QED 0.17
Compound (SMILES): CN(C)CC(C)(C)CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)c3ccccc23)n1
InChIKey: NMULSNNATHYGPZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 558.69, ALogP 7.1, HBA 8, HBD 3, PSA 103.88, QED 0.16
Compound (SMILES): CNc1ccc(Nc2nccc(-c3sc(C)nc3C)n2)cc1
InChIKey: BFNPREZASZQRTJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 311.41, ALogP 4, HBA 6, HBD 2, PSA 62.73, QED 0.76
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3ccc(N)cc3)n2)s1
InChIKey: DGGKOQYFPRMYAH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 297.39, ALogP 3.54, HBA 6, HBD 2, PSA 76.72, QED 0.72
Compound (SMILES): COc1cc(Nc2nccc(-c3sc(C)nc3C)n2)cc(OC)c1OC
InChIKey: WOHBHEXSHHPQIV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 372.45, ALogP 3.99, HBA 8, HBD 1, PSA 78.39, QED 0.7
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3cc(OC)c(OC)c(OC)c3)n2)s1
InChIKey: OTACRQCAOBRLAZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 387.47, ALogP 3.72, HBA 9, HBD 2, PSA 90.42, QED 0.63
Compound (SMILES): CCNc1nc(C)c(-c2ccnc(Nc3cc(OC)c(OC)c(OC)c3)n2)s1
InChIKey: LNGVCHKMQJKHDR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 401.49, ALogP 4.11, HBA 9, HBD 2, PSA 90.42, QED 0.58
Compound (SMILES): CCCNS(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: RASBRABSHNFWAA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as inhibition of dexamethasone-induced luciferase transactivation activity after 24 hrs
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 477.48, ALogP 5.54, HBA 4, HBD 1, PSA 63.99, QED 0.37
Compound (SMILES): CC(C)CNS(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: GHRAAOQUALWOAH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as inhibition of dexamethasone-induced luciferase transactivation activity after 24 hrs
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 491.51, ALogP 5.78, HBA 4, HBD 1, PSA 63.99, QED 0.35
Compound (SMILES): CCS(=O)(=O)Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: LQOZKKGNPUNQFL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as inhibition of dexamethasone-induced luciferase transactivation activity after 24 hrs
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 463.46, ALogP 5.61, HBA 4, HBD 1, PSA 63.99, QED 0.39
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: OEDPCKPVEWFJPZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as inhibition of dexamethasone-induced luciferase transactivation activity after 24 hrs
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 449.43, ALogP 5.22, HBA 4, HBD 1, PSA 63.99, QED 0.43
Compound (SMILES): Cc1cc2[nH]c3c(=O)n(Cc4ccccc4F)ncc3c2s1
InChIKey: HHJUAYDYHNIVCY-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 313.36, ALogP 3.44, HBA 4, HBD 1, PSA 50.68, QED 0.62
Compound (SMILES): CCn1c2cc(C)sc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIKey: LIQGMPLXWHVXOZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 341.41, ALogP 3.93, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): Cc1cc2c(s1)c1c(C)nn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: XBEVCGJOWSPNSJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M1 isoform. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.41, ALogP 3.75, HBA 5, HBD 0, PSA 39.82, QED 0.56
Compound (SMILES): Cn1c2ccsc2c2ncn(Cc3ccccc3F)c(=O)c21
InChIKey: MRDGOOFOWRUSLV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M1 isoform. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.36, ALogP 3.14, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): Cc1cc2c(s1)c1cnn(-c3ccccc3)c(=O)c1n2C
InChIKey: OBTZYCWWWBJYKF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M1 isoform. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 295.37, ALogP 3.25, HBA 5, HBD 0, PSA 39.82, QED 0.54
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(OCCN3CCOCC3)c(-c3ccnn3C)c2)c1
InChIKey: ZEOQUKRCASTCFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inverse agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as inhibition of inositol phosphate accumulation
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 436.51, ALogP 3.06, HBA 7, HBD 1, PSA 77.85, QED 0.58
Compound (SMILES): Cc1c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)cnn1-c1ccc(N(C)C)nn1
InChIKey: GSJZJSKPVRTPMA-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 441.58, ALogP 4.28, HBA 7, HBD 0, PSA 62.97, QED 0.45
Compound (SMILES): Cc1c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)cnn1-c1ccc(Cl)c(Cl)c1
InChIKey: PPHJOGOEUDGEOR-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 465.43, ALogP 6.73, HBA 4, HBD 0, PSA 33.95, QED 0.33
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccncc4[nH]3)c3ccccc23)n1
InChIKey: QHQWGJPISLNJMT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 4799 nM (pChEMBL 5.320000171661377)
Descriptors: MW 460.5, ALogP 5.54, HBA 8, HBD 3, PSA 113.53, QED 0.3