lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)c2nc(-c3cnc(NCCCC4CCN(C)CC4)nc3C)[nH]c2c1
InChIKey: FCRFVPZAXGJLPW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from recombinant human histamine H4 receptor expressed in human SK-N-MC cells or African green monkey COS7 cell membranes after 45 mins by scintillation counting method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 392.55, ALogP 4.48, HBA 5, HBD 2, PSA 69.73, QED 0.61
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
InChIKey: UZWDCWONPYILKI-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Competitive inhibition of CDK6/cyclin D3 (unknown origin) assessed as phosphorylation of CTRF after 50 mins by Michaelis-Menten plot analysis in presence of ATP
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 506.61, ALogP 4.94, HBA 8, HBD 1, PSA 75, QED 0.38
Compound (SMILES): COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1
InChIKey: CMJCXYNUCSMDBY-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 540.02, ALogP 3.91, HBA 9, HBD 3, PSA 140.13, QED 0.37
Compound (SMILES): CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2N=C(N)C1
InChIKey: QSPOQCXMGPDIHI-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells by reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 458.61, ALogP 5.01, HBA 4, HBD 1, PSA 79, QED 0.63
Compound (SMILES): COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
InChIKey: QRPZBKAMSFHVRW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human liver microsome CYP1A2 using phenacetin as substrate incubated for 20 mins by LC-MS/MS analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 473.49, ALogP 1.63, HBA 8, HBD 1, PSA 126.31, QED 0.34
Compound (SMILES): c1ccc2cc([C@]34CNC[C@H]3C4)ccc2c1
InChIKey: HKHCSWPSUSWGLI-CABCVRRESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 209.29, ALogP 2.7, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1
InChIKey: GYQYAJJFPNQOOW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 552.72, ALogP 2.7, HBA 10, HBD 3, PSA 121.11, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](C)NC1=O
InChIKey: HDHDTKMUACZDAA-PHNIDTBTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human melanocortin receptor 1 expressed in human T-Rex-293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 1117.33
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1
InChIKey: KXBDTLQSDKGAEB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human N-terminal His-tagged BTK expressed in baculovirus infected sf9 cells using poly(4:1 Glu,Tyr) as substrate by ADP-Glo kinase assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 423.45, ALogP 4.25, HBA 7, HBD 3, PSA 97.4, QED 0.33
Compound (SMILES): Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(F)cc1
InChIKey: UPZWINBEAHDTLA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 325.77, ALogP 4.08, HBA 3, HBD 0, PSA 30.71, QED 0.5
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1.Cl.Cl
InChIKey: VFRAXTZDILCRKY-OWRGXFNZSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48764
Assay: Inhibition of human NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1145.07
Compound (SMILES): CCC[C@@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)O
InChIKey: AUECKNIWQAGLTA-NKVGBWMYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against Hepatitis C virus serine protease
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 818.92, ALogP 0.54, HBA 10, HBD 8, PSA 286.94, QED 0.07
Compound (SMILES): CCCN(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(N)=O
InChIKey: PSSFVMHEOQVGNQ-POUHFFQPSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against Hepatitis C virus serine protease
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 818.93, ALogP 0, HBA 10, HBD 8, PSA 295.97, QED 0.07
Compound (SMILES): CCCN(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)NCc1ccc2c(c1)OCO2
InChIKey: LDWPJOSLYTVLDW-JIWJADGLSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against Hepatitis C virus serine protease
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 953.06, ALogP 1.56, HBA 12, HBD 8, PSA 300.44, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NN(CC(F)(F)F)C(=O)N[C@@H](C)c1ccccc1)C(C)C
InChIKey: BWWAUBIBIRFGIH-OKIAJNCWSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against Hepatitis C virus serine protease
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 963.02, ALogP 2.54, HBA 10, HBD 8, PSA 281.98, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NN(CCC(C)C)C(=O)N[C@@H](C)c1ccccc1)C(C)C
InChIKey: XKSYPSSXGQEUOM-UOCYIBCNSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against Hepatitis C virus serine protease
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 951.13, ALogP 3.02, HBA 10, HBD 8, PSA 281.98, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NN(CC(C)C)C(=O)N[C@@H](C)c1ccccc1)C(C)C
InChIKey: HJEOJVPSXFGEDM-VIPNNZIHSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against Hepatitis C virus serine protease
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 937.11, ALogP 2.63, HBA 10, HBD 8, PSA 281.98, QED 0.07
Compound (SMILES): CCC(CC)N(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](C)c1ccccc1
InChIKey: NPYRRMWSOXRKOJ-YUSWYZHFSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against Hepatitis C virus serine protease
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 951.13, ALogP 3.17, HBA 10, HBD 8, PSA 281.98, QED 0.07
Compound (SMILES): CCCCCN(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](C)c1ccccc1
InChIKey: OFYCIMYEZGXNRV-UOCYIBCNSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against Hepatitis C virus serine protease
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 951.13, ALogP 3.17, HBA 10, HBD 8, PSA 281.98, QED 0.05
Compound (SMILES): CCCN(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=S)NCc1ccccc1
InChIKey: OOSZRYWDSWKYJO-YEFARLPMSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against Hepatitis C virus serine protease
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 925.12, ALogP 1.99, HBA 10, HBD 8, PSA 264.91, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NN(C)C(=O)N[C@@H](C)c1ccccc1)C(C)C
InChIKey: BJNLEYZJCBQQNV-OKIAJNCWSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against Hepatitis C virus serine protease
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 895.02, ALogP 1.61, HBA 10, HBD 8, PSA 281.98, QED 0.08
Compound (SMILES): CCCCN(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](C)c1ccccc1
InChIKey: MUAGOTOIUSHWFP-VIPNNZIHSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against Hepatitis C virus serine protease
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 937.11, ALogP 2.78, HBA 10, HBD 8, PSA 281.98, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NN(CC)C(=O)N[C@@H](C)c1ccccc1)C(C)C
InChIKey: NNNSRTOOTNLZLC-DQPRJFCNSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against Hepatitis C virus serine protease
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 909.05, ALogP 2, HBA 10, HBD 8, PSA 281.98, QED 0.07
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(N)=O
InChIKey: NGJQVUOJRMLXSR-KIELXSABSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against Hepatitis C virus serine protease
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 817.94, ALogP -0.06, HBA 10, HBD 8, PSA 292.73, QED 0.07
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)O
InChIKey: AUECKNIWQAGLTA-CJCTWVLJSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against Hepatitis C virus serine protease
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 818.92, ALogP 0.54, HBA 10, HBD 8, PSA 286.94, QED 0.07
Compound (SMILES): CCCN(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)CCc1ccccc1
InChIKey: UGXJJKIZIYBORF-UDGXQCMVSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against Hepatitis C virus serine protease
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 908.06, ALogP 2.08, HBA 10, HBD 7, PSA 269.95, QED 0.07
Compound (SMILES): CCCN(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)OCc1ccccc1
InChIKey: YYHBOQQWMBQASJ-YEFARLPMSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against Hepatitis C virus serine protease
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 910.03, ALogP 2.25, HBA 11, HBD 7, PSA 279.18, QED 0.07
Compound (SMILES): CCCN(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)N1CCc2ccccc21
InChIKey: LNHYAJUIUHXJAO-IRBJYVHQSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against Hepatitis C virus serine protease
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 921.06, ALogP 2.1, HBA 10, HBD 7, PSA 273.19, QED 0.08
Compound (SMILES): CCCN(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)N(C)Cc1ccccc1
InChIKey: WZCOUGAHCBBTHX-JKNHPCFXSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against Hepatitis C virus serine protease
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 923.08, ALogP 2.17, HBA 10, HBD 7, PSA 273.19, QED 0.07
Compound (SMILES): CCCN(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)NCc1ccccc1
InChIKey: OKRNLCHFEMYBGU-YEFARLPMSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against Hepatitis C virus serine protease
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 909.05, ALogP 1.83, HBA 10, HBD 8, PSA 281.98, QED 0.07
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: BJBFASHBXRYVQT-OEYYQIPYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 596.69, ALogP 0.44, HBA 6, HBD 6, PSA 189.8, QED 0.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: NSTRIRCPWQHTIA-DTRKZRJBSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 988.18, ALogP -2.5, HBA 13, HBD 10, PSA 362.51, QED 0.07
Compound (SMILES): CCCCCC/C=C\CCCCCCCCCC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)CC(=O)CCCCCCCCCCC)[C@@H](OCCCCCCCCCC)[C@@H]2O)O[C@H](COC)[C@@H](OP(=O)([O-])[O-])[C@@H]1OCC[C@@H](CCCCCCC)OC.[Na+].[Na+].[Na+].[Na+]
InChIKey: FEMINZOAAWPBPP-RHMAUSBNSA-J
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 expressed in HE293 cells by ELAM1-luciferase reporter gene assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1313.68
Compound (SMILES): CCCCCNC(=O)c1coc([C@H]2[C@@H](Cc3ccccc3CCC(=O)O)[C@@H]3CC[C@H]2O3)n1
InChIKey: BBPRUNPUJIUXSE-DXKRWKNPSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Inhibition of [3H]-SQ 29,548 radioligand binding to thromboxane A2 (TXA2) receptor of human platelet membranes
Measurement: Kd = 4.03 nM (pChEMBL 8.390000343322754)
Descriptors: MW 440.54, ALogP 4.12, HBA 5, HBD 2, PSA 101.66, QED 0.51
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](N)C(=O)N[C@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)CSSC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC3=O)C(=O)N2
InChIKey: KXGCNMMJRFDFNR-WDRJZQOASA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1526.77
Compound (SMILES): CCOC1O[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O
InChIKey: ULLNJSBQMBKOJH-VIVFLBMVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 478.59, ALogP 4.5, HBA 6, HBD 1, PSA 66.38, QED 0.39
Compound (SMILES): CC(=O)c1cccc(/N=c2\scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCO)c1
InChIKey: MBXRJKKISHACQM-VHXPQNKSSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity in human HL-60 cells incubated for 96 hrs by TRAP-PCR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.6, ALogP 2.66, HBA 8, HBD 1, PSA 101.2, QED 0.52
Compound (SMILES): CC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1
InChIKey: WDLWHQDACQUCJR-PBFPGSCMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.43, ALogP 0.71, HBA 6, HBD 4, PSA 132.96, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)N2CCNCC2COc2cccnc2)cc1
InChIKey: KRAYIMPBSYOLTR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at alpha7 nAChR (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 342.4, ALogP 1.97, HBA 5, HBD 2, PSA 75.72, QED 0.87
Compound (SMILES): c1cncc(OC[C@H]2CNCCN2c2nc3ncccc3o2)c1
InChIKey: JFWOCEJLRQNSEH-GFCCVEGCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at alpha7 nAChR (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 311.35, ALogP 1.48, HBA 7, HBD 1, PSA 76.31, QED 0.78
Compound (SMILES): O=C(C[C@H]1CNC(=O)c2cc(-c3cccc(F)c3)cn21)N[C@H](CO)Cc1ccccc1
InChIKey: AFHADFMYZXZAEV-SFTDATJTSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 421.47, ALogP 2.69, HBA 4, HBD 3, PSA 83.36, QED 0.55
Compound (SMILES): NC[C@@H](NC(=O)C[C@H]1CNC(=O)c2cc(-c3cccc(F)c3)cn21)C1CCCCC1
InChIKey: MSOLNCSVZOTSMV-VQTJNVASSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 412.51, ALogP 2.99, HBA 4, HBD 3, PSA 89.15, QED 0.68
Compound (SMILES): CN1CCN(C(=O)C[C@H]2CNC(=O)c3cc(-c4cccc(F)c4)cn32)[C@@H](c2ccccc2)C1
InChIKey: MZBVCDVHYWIHEK-LADGPHEKSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 956 nM (pChEMBL 6.019999980926514)
Descriptors: MW 446.53, ALogP 3.48, HBA 4, HBD 1, PSA 57.58, QED 0.67
Compound (SMILES): CN1CCN(C[C@@H](NC(=O)C[C@H]2CNC(=O)c3cc(-c4cccc(F)c4)cn32)C2CCCCC2)CC1
InChIKey: JGKMXEWZXLSBRF-LOSJGSFVSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 495.64, ALogP 3.28, HBA 5, HBD 2, PSA 69.61, QED 0.62
Compound (SMILES): CN1CCN(C[C@@H](NC(=O)C[C@H]2CNC(=O)c3cc(-c4cccc(Cl)c4)cn32)C2CCCCC2)CC1
InChIKey: UKZRGBUTBINTPD-LOSJGSFVSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Kinase Inhibition Assay: Method for PIM2 Kinase Inhibition Assay: Dowex Technique i. Kinase Buffer (KB)The buffer for PIM2 assay was composed of HEPES 50 mM, at pH 7.5, with 1 mM MgCl2, 1 mM DTT, 3 uM Na3VO4, and 0.2 mg/mL BSA.Full-length human PIM2 was expressed and purified as described in Fedorov O, et al., PNAS 2007 104, 51, 20523-28 ii. Assay Conditions (Final Concentrations)Enzyme concentration=1.5 nMAktide substrate (Chemical Abstract Service Registry Number 324029-01-8)=5Â  uM ATP=4 uM.Â  33P gamma ATP=1 nM iii. Robotized Dowex AssaySee above: same procedure as described for PIM1.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 512.1, ALogP 3.8, HBA 5, HBD 2, PSA 69.61, QED 0.59
Compound (SMILES): CN1CCN(C[C@@H](NC(=O)C[C@H]2CNC(=O)c3cc(-c4ccc(F)c(F)c4)cn32)C2CCCCC2)CC1
InChIKey: HEMOXCULECZESD-WIOPSUGQSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 513.63, ALogP 3.42, HBA 5, HBD 2, PSA 69.61, QED 0.6
Compound (SMILES): CN1CCN(C[C@@H](NC(=O)C[C@H]2CNC(=O)c3cc(-c4cc(Cl)ccc4F)cn32)C2CCCCC2)CC1
InChIKey: ZDZIFKRLEZXCII-WIOPSUGQSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 530.09, ALogP 3.93, HBA 5, HBD 2, PSA 69.61, QED 0.57
Compound (SMILES): CN1CCN(C[C@@H](NC(=O)C[C@H]2CNC(=O)c3cc(-c4ccnc(F)c4)cn32)C2CCCCC2)CC1
InChIKey: CSNVUBRZPKUAIT-XZOQPEGZSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 496.63, ALogP 2.68, HBA 6, HBD 2, PSA 82.5, QED 0.58
Compound (SMILES): CN(C)C1CCN(C[C@@H](NC(=O)C[C@H]2CNC(=O)c3cc(-c4cccc(Cl)c4)cn32)C2CCCCC2)CC1
InChIKey: UVAKDTIXORBEOH-RRPNLBNLSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 540.15, ALogP 4.57, HBA 5, HBD 2, PSA 69.61, QED 0.52
Compound (SMILES): CN1CCN(C[C@@H](NC(=O)C[C@H]2CNC(=O)c3cc(-c4cccc(Cl)c4)cn32)C(C)(C)C)CC1
InChIKey: QUKALHWYSNHRNQ-JTHBVZDNSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 486.06, ALogP 3.26, HBA 5, HBD 2, PSA 69.61, QED 0.66
Compound (SMILES): C[C@@H](CN1CCN(C)CC1)NC(=O)C[C@H]1CNC(=O)c2cc(-c3cccc(Cl)c3)cn21
InChIKey: XZRBWOLVBSIUFJ-JXFKEZNVSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 using ARK-RERTYSFGHHA as substrate incubated for 60 mins prior to substrate addition by topcount scintillation counting analysis in presence of [P33gamma]-ATP
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 443.98, ALogP 2.24, HBA 5, HBD 2, PSA 69.61, QED 0.72
Compound (SMILES): Fc1ccc(Oc2nccc3[nH]ccc23)cc1
InChIKey: ISIATOZGACZZRA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293-TREx cells assessed as intracellular level after 48 of 72 hrs by Fluo-4 NW staining-based fluorescence analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 228.23, ALogP 3.49, HBA 2, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): CC(C)NC(=O)c1cc2cc(Br)cc(Br)c2oc1=O
InChIKey: HTWDVQUHESBCJB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as H2O2 production using p-tyramine substrate by fluorimetric method
Measurement: IC50 = 10350 nM (pChEMBL 4.989999771118164)
Descriptors: MW 389.04, ALogP 3.46, HBA 3, HBD 1, PSA 59.31, QED 0.8
Compound (SMILES): CCC(C)NC(=O)c1cc2cc(Br)cc(Br)c2oc1=O
InChIKey: ZJEVOUZXTOSBOY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as H2O2 production using p-tyramine substrate by fluorimetric method
Measurement: IC50 = 45370 nM (pChEMBL 4.340000152587891)
Descriptors: MW 403.07, ALogP 3.85, HBA 3, HBD 1, PSA 59.31, QED 0.79
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)c1cc2cc(Br)cc(Br)c2oc1=O
InChIKey: YHENMGCMMAPMDP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as H2O2 production using p-tyramine substrate by fluorimetric method
Measurement: IC50 = 7410 nM (pChEMBL 5.130000114440918)
Descriptors: MW 515.29, ALogP 6.92, HBA 3, HBD 0, PSA 50.52, QED 0.24
Compound (SMILES): O=C(Sc1ccc(Br)cc1)c1cc2ccccc2oc1=O
InChIKey: JDFPLBHEZSYSDM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as H2O2 production using p-tyramine substrate by fluorimetric method
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 361.22, ALogP 4.49, HBA 4, HBD 0, PSA 47.28, QED 0.5
Compound (SMILES): O=C(SCc1ccco1)c1cc2ccccc2oc1=O
InChIKey: HXQDHFZVEJQXCE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as H2O2 production using p-tyramine substrate by fluorimetric method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 286.31, ALogP 3.46, HBA 5, HBD 0, PSA 60.42, QED 0.69
Compound (SMILES): C/C(CC(=O)c1ccccc1)=N/n1cnc2c(c(-c3ccc(Br)cc3)cn2-c2ccc(S(N)(=O)=O)cc2)c1=N
InChIKey: PZZJEQYEPHFHAO-STIRGTNZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 603.5, ALogP 4.88, HBA 8, HBD 2, PSA 136.19, QED 0.2
Compound (SMILES): CC1=NN2C=Nc3c(c(-c4ccc(Br)cc4)cn3-c3ccc(S(N)(=O)=O)cc3)C2=NC(c2ccccc2)=C1
InChIKey: WDRUXIHVCWZQCM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 585.49, ALogP 5.71, HBA 7, HBD 1, PSA 105.41, QED 0.33
Compound (SMILES): Cc1nc(Nc2ccccc2)c2cc(C)oc2n1
InChIKey: HTNOBSCJRZGDSX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells by phosphotyrosine ELISA assay
Measurement: IC50 = 113.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 239.28, ALogP 3.58, HBA 4, HBD 1, PSA 50.95, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c(sc4ccc(NC(=O)CCCC(=O)N(C)Cc5ccccc5)cc43)c2=O)CC1
InChIKey: RUSICYIVUADRSX-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]BE2254 from human alpha1b receptor expressed in HEK293 cells
Measurement: Ki = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 668.82, ALogP 4.5, HBA 9, HBD 2, PSA 119.98, QED 0.2
Compound (SMILES): Cn1c2c(O)cccc2c(=O)c2c3c(c4c(c21)C=CC(C)(C)O4)C=C(O)C(C)(C)O3
InChIKey: BJTMZDDORNSYCW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin) assessed as inhibition of phosphate incorporation into substrate in presence of radiolabeled ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.45, ALogP 4.65, HBA 6, HBD 2, PSA 80.92, QED 0.53
Compound (SMILES): Cn1c2c(O)cccc2c(=O)c2c3occc3c3c(c21)C=CC(C)(C)O3
InChIKey: ODAXTUBDQMPXJB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin) assessed as inhibition of phosphate incorporation into substrate in presence of radiolabeled ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.37, ALogP 4.33, HBA 5, HBD 1, PSA 64.6, QED 0.48
Compound (SMILES): COc1c(O)ccc2c(=O)c3c(O)cc4c(c3[nH]c12)C=CC(C)(C)O4
InChIKey: COUZVMMRGYONAQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin) assessed as inhibition of phosphate incorporation into substrate in presence of radiolabeled ATP
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 339.35, ALogP 3.29, HBA 5, HBD 3, PSA 91.78, QED 0.59
Compound (SMILES): COc1cccc(Nc2nc3cccc(-c4c(F)cccc4OC)c3o2)c1
InChIKey: ZNPMPVBLJKHNSN-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUT3
Assay: Inhibition of RSK2 in mouse BAF cells assessed as YB1 phosphorylation at Ser102 by electrochemiluminescence assay
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 364.38, ALogP 5.39, HBA 5, HBD 1, PSA 56.52, QED 0.51
Compound (SMILES): COc1cccc(F)c1-c1cccc2nc(N)oc12
InChIKey: ROWPQEPGMKPJNG-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUT3
Assay: Inhibition of RSK2 in mouse BAF cells assessed as YB1 phosphorylation at Ser102 by electrochemiluminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 258.25, ALogP 3.22, HBA 4, HBD 1, PSA 61.28, QED 0.77
Compound (SMILES): COc1cccc(F)c1-c1cccc2nc(Nc3ccccc3)oc12
InChIKey: XDOILUADECHLAS-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUT3
Assay: Inhibition of RSK2 in mouse BAF cells assessed as YB1 phosphorylation at Ser102 by electrochemiluminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 334.35, ALogP 5.39, HBA 4, HBD 1, PSA 47.29, QED 0.54
Compound (SMILES): COc1cccc(F)c1-c1cccc2nc(NC3CCCCC3)oc12
InChIKey: YMKXWFUPUHDFKL-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUT3
Assay: Inhibition of RSK2 in mouse BAF cells assessed as YB1 phosphorylation at Ser102 by electrochemiluminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 340.4, ALogP 5.39, HBA 4, HBD 1, PSA 47.29, QED 0.69
Compound (SMILES): COc1cccc(F)c1-c1cccc2nc(NC3CCOCC3)oc12
InChIKey: KVPIMMONOVKADW-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUT3
Assay: Inhibition of RSK2 in mouse BAF cells assessed as YB1 phosphorylation at Ser102 by electrochemiluminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 342.37, ALogP 4.23, HBA 5, HBD 1, PSA 56.52, QED 0.77
Compound (SMILES): COc1cccc(Nc2nc3cccc(-c4c(F)cccc4OC)c3o2)n1
InChIKey: LRHLPBFCDHGQOT-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUT3
Assay: Inhibition of RSK2 in mouse BAF cells assessed as YB1 phosphorylation at Ser102 by electrochemiluminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 365.36, ALogP 4.79, HBA 6, HBD 1, PSA 69.41, QED 0.55
Compound (SMILES): CCOc1cccc(Nc2nc3cccc(-c4c(F)cccc4OC)c3o2)c1
InChIKey: FMGZGKDQXIZQLF-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUT3
Assay: Inhibition of RSK2 in mouse BAF cells assessed as YB1 phosphorylation at Ser102 by electrochemiluminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 378.4, ALogP 5.78, HBA 5, HBD 1, PSA 56.52, QED 0.46
Compound (SMILES): CC(C)Nc1ncc2c(n1)CN(C(=O)NCc1ccc(Cl)c(F)c1)CC2
InChIKey: SHKZBHDIBIPLRQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human HepG2 cells assessed as P90RSK phosphorylation at Ser380 after 1.5 hrs by fluorescence assay
Measurement: IC50 = 1628 nM (pChEMBL 5.789999961853027)
Descriptors: MW 377.85, ALogP 3.36, HBA 4, HBD 2, PSA 70.15, QED 0.86
Compound (SMILES): CC(C)Nc1ncc2c(n1)CN(C(=O)NCc1ccc(F)c(Cl)c1)CC2
InChIKey: HIKUZKHUGJNFDZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human HepG2 cells assessed as P90RSK phosphorylation at Ser380 after 1.5 hrs by fluorescence assay
Measurement: IC50 = 1216 nM (pChEMBL 5.920000076293945)
Descriptors: MW 377.85, ALogP 3.36, HBA 4, HBD 2, PSA 70.15, QED 0.86
Compound (SMILES): CC(C)Nc1ncc2c(n1)CN(C(=O)N[C@H](CO)c1ccc(F)c(Cl)c1)CC2
InChIKey: LSSWTKFACDPBRK-QGZVFWFLSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human HepG2 cells assessed as P90RSK phosphorylation at Ser380 after 1.5 hrs by fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 407.88, ALogP 2.89, HBA 5, HBD 3, PSA 90.38, QED 0.71
Compound (SMILES): CC(C)Nc1ncc2c(n1)CN(C(=O)N[C@@H](c1ccc(F)c(Cl)c1)[C@@H](C)O)CC2
InChIKey: YQFJDSNMHVPEBE-KZULUSFZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human HepG2 cells assessed as P90RSK phosphorylation at Ser380 after 1.5 hrs by fluorescence assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 421.9, ALogP 3.28, HBA 5, HBD 3, PSA 90.38, QED 0.69
Compound (SMILES): CC(C)Nc1ncc2c(n1)CN(C(=O)N[C@@H](c1ccc(F)c(Cl)c1)[C@H](C)O)CC2
InChIKey: YQFJDSNMHVPEBE-KPZWWZAWSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant N-terminal 6-His-tagged ERK2 expressed in Escherichia coli using S/T17 as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 421.9, ALogP 3.28, HBA 5, HBD 3, PSA 90.38, QED 0.69
Compound (SMILES): CC[C@H](O)[C@@H](NC(=O)N1CCc2cnc(NC(C)C)nc2C1)c1ccc(F)c(Cl)c1
InChIKey: CIDMHBYSVYEYNR-OALUTQOASA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human HepG2 cells assessed as P90RSK phosphorylation at Ser380 after 1.5 hrs by fluorescence assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 435.93, ALogP 3.67, HBA 5, HBD 3, PSA 90.38, QED 0.64
Compound (SMILES): COC[C@@H](NC(=O)N1CCc2cnc(NC(C)C)nc2C1)c1ccc(F)c(Cl)c1
InChIKey: PYCSGIDRFBKWKT-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human HepG2 cells assessed as P90RSK phosphorylation at Ser380 after 1.5 hrs by fluorescence assay
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 421.9, ALogP 3.54, HBA 5, HBD 2, PSA 79.38, QED 0.75
Compound (SMILES): COCCOC[C@@H](NC(=O)N1CCc2cnc(NC(C)C)nc2C1)c1ccc(F)c(Cl)c1
InChIKey: KEGOKZYEYLOWSC-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human HepG2 cells assessed as P90RSK phosphorylation at Ser380 after 1.5 hrs by fluorescence assay
Measurement: IC50 = 2109 nM (pChEMBL 5.679999828338623)
Descriptors: MW 465.96, ALogP 3.56, HBA 6, HBD 2, PSA 88.61, QED 0.55
Compound (SMILES): CC(C)Nc1ncc2c(n1)CN(C(=O)N[C@H](CN)c1ccc(F)c(Cl)c1)CC2
InChIKey: OYQCTXJSPXUAFH-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant N-terminal 6-His-tagged ERK2 expressed in Escherichia coli using S/T17 as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 406.89, ALogP 2.86, HBA 5, HBD 3, PSA 96.17, QED 0.71
Compound (SMILES): CNC[C@@H](NC(=O)N1CCc2cnc(NC(C)C)nc2C1)c1ccc(F)c(Cl)c1
InChIKey: CQQANIKFEZFTAB-QGZVFWFLSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human HepG2 cells assessed as P90RSK phosphorylation at Ser380 after 1.5 hrs by fluorescence assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 420.92, ALogP 3.12, HBA 5, HBD 3, PSA 82.18, QED 0.67
Compound (SMILES): CC(C)Nc1ncc2c(n1)CN(C(=O)N[C@H](CNCCO)c1ccc(F)c(Cl)c1)CC2
InChIKey: XMLADQRYVGCROP-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human HepG2 cells assessed as P90RSK phosphorylation at Ser380 after 1.5 hrs by fluorescence assay
Measurement: IC50 = 2757 nM (pChEMBL 5.559999942779541)
Descriptors: MW 450.95, ALogP 2.48, HBA 6, HBD 4, PSA 102.41, QED 0.46
Compound (SMILES): CC(C)Nc1ncc2c(n1)CN(C(=O)N[C@H](CNS(C)(=O)=O)c1ccc(F)c(Cl)c1)CC2
InChIKey: VVFRSXHTWWXYBO-QGZVFWFLSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human HepG2 cells assessed as P90RSK phosphorylation at Ser380 after 1.5 hrs by fluorescence assay
Measurement: IC50 = 917 nM (pChEMBL 6.039999961853027)
Descriptors: MW 484.99, ALogP 2.45, HBA 6, HBD 3, PSA 116.32, QED 0.56
Compound (SMILES): COc1ccc(C(=O)N2CCC(C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: UXQGJOGBIHMDHQ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 357.84, ALogP 4.08, HBA 3, HBD 0, PSA 46.61, QED 0.77
Compound (SMILES): O=C(SCc1ccco1)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIKey: KHERNNXSNWQEGF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as H2O2 production using p-tyramine substrate by fluorimetric method
Measurement: IC50 = 13090 nM (pChEMBL 4.880000114440918)
Descriptors: MW 331.31, ALogP 3.37, HBA 7, HBD 0, PSA 103.56, QED 0.41
Compound (SMILES): Cc1nc(Nc2cccc3ccccc23)c2cc(C)oc2n1
InChIKey: QGCZOEDZZYAKIV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells by phosphotyrosine ELISA assay
Measurement: IC50 = 145.2 nM (pChEMBL 6.840000152587891)
Descriptors: MW 289.34, ALogP 4.74, HBA 4, HBD 1, PSA 50.95, QED 0.58
Compound (SMILES): C#Cc1cccc(Nc2nc(C)nc3oc(C)cc23)c1
InChIKey: LYSQWVNEFZTXHD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells by phosphotyrosine ELISA assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 263.3, ALogP 3.56, HBA 4, HBD 1, PSA 50.95, QED 0.72
Compound (SMILES): Cc1nc(Nc2ccc(C(F)(F)F)cc2)c2cc(C)oc2n1
InChIKey: FSSSCYOUDUBIGP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta in human SH-SY5Y cells by phosphotyrosine ELISA assay
Measurement: IC50 = 66.1 nM (pChEMBL 7.179999828338623)
Descriptors: MW 307.27, ALogP 4.6, HBA 4, HBD 1, PSA 50.95, QED 0.75
Compound (SMILES): Cc1nc(Nc2ccc(F)c(Cl)c2)c2cc(C)oc2n1
InChIKey: CFCGQYSUNKOMQX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells by phosphotyrosine ELISA assay
Measurement: IC50 = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 291.71, ALogP 4.38, HBA 4, HBD 1, PSA 50.95, QED 0.76
Compound (SMILES): Cc1nc(Nc2ccc(Cl)cc2)c2cc(C)oc2n1
InChIKey: OIROINPIHKPYSK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells by phosphotyrosine ELISA assay
Measurement: IC50 = 102.3 nM (pChEMBL 6.989999771118164)
Descriptors: MW 273.72, ALogP 4.24, HBA 4, HBD 1, PSA 50.95, QED 0.76
Compound (SMILES): Cc1nc(Nc2cccc3[nH]ccc23)c2cc(C)oc2n1
InChIKey: ZSCAQLQIHHLYDC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells by phosphotyrosine ELISA assay
Measurement: IC50 = 90.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 278.31, ALogP 4.06, HBA 4, HBD 2, PSA 66.74, QED 0.58
Compound (SMILES): COc1ccc(Nc2nc(C)nc3oc(C)cc23)cc1
InChIKey: SFTLZKDAWSMUNG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells by phosphotyrosine ELISA assay
Measurement: IC50 = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 269.3, ALogP 3.59, HBA 5, HBD 1, PSA 60.18, QED 0.79
Compound (SMILES): COc1ccc(N(C)c2nc(C)nc3oc(C)cc23)cc1
InChIKey: KVMLMFRXRZLEGU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta in human SH-SY5Y cells by phosphotyrosine ELISA assay
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 283.33, ALogP 3.62, HBA 5, HBD 0, PSA 51.39, QED 0.73
Compound (SMILES): CCN(c1ccc(OC)cc1)c1nc(C)nc2oc(C)cc12
InChIKey: HFGGBALVQWJPIV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta in human SH-SY5Y cells by phosphotyrosine ELISA assay
Measurement: IC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 297.36, ALogP 4.01, HBA 5, HBD 0, PSA 51.39, QED 0.73
Compound (SMILES): CCCN(c1ccc(OC)cc1)c1nc(C)nc2oc(C)cc12
InChIKey: QPQFPSZHEIFSMF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta in human SH-SY5Y cells by phosphotyrosine ELISA assay
Measurement: IC50 = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 311.38, ALogP 4.4, HBA 5, HBD 0, PSA 51.39, QED 0.7
Compound (SMILES): O=C1c2ncc(COc3ccccc3)cc2CCN1c1ccc(F)cc1
InChIKey: TUFNMJHVZXMYLX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization by fluorescence assay
Measurement: EC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 348.38, ALogP 4, HBA 3, HBD 0, PSA 42.43, QED 0.72
Compound (SMILES): O=C1c2cnc(COc3ccccc3)cc2CCN1c1ccc(F)cc1
InChIKey: ZTPPXMOJTPBYSE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization by fluorescence assay
Measurement: EC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 348.38, ALogP 4, HBA 3, HBD 0, PSA 42.43, QED 0.72
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCc2ncc(COc3ccccc3)cc2C1
InChIKey: UDNFTGPNINXXKJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization by fluorescence assay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 362.4, ALogP 4, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCc2ncc(COc3cccc(F)c3)cc2C1
InChIKey: OEUWQKQKXMSSBQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization by fluorescence assay
Measurement: EC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 380.39, ALogP 4.14, HBA 3, HBD 0, PSA 42.43, QED 0.68
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCc2ncc(COc3ccc(F)cc3)cc2C1
InChIKey: LOMPCLUTYIJQDZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization by fluorescence assay
Measurement: EC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 380.39, ALogP 4.14, HBA 3, HBD 0, PSA 42.43, QED 0.68
Compound (SMILES): O=C(c1cccc(F)c1)N1CCc2ncc(OCc3cccc(F)c3)cc2C1
InChIKey: DEYRCJWTEFEXHK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization by fluorescence assay
Measurement: EC50 = 1634 nM (pChEMBL 5.789999961853027)
Descriptors: MW 380.39, ALogP 4.14, HBA 3, HBD 0, PSA 42.43, QED 0.68
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCc2ncc(OCc3ccccc3)cc2C1
InChIKey: MTDZTBMSXYRUPM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Partial antagonist activity at rat mGlu5 receptor expressed in HEK293 cells
Measurement: IC50 = 7815 nM (pChEMBL 5.110000133514404)
Descriptors: MW 362.4, ALogP 4, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4c(F)cccc4OC)c3o2)cc(OC)c1OC
InChIKey: ZDYXRELDNKSUBF-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUT3
Assay: Inhibition of RSK2 in mouse BAF cells assessed as YB1 phosphorylation at Ser102 by electrochemiluminescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 424.43, ALogP 5.41, HBA 7, HBD 1, PSA 74.98, QED 0.42
Compound (SMILES): COc1ccc(Nc2nc3cccc(-c4c(F)cccc4OC)c3o2)cc1
InChIKey: YDNMXGCURWGSPK-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUT3
Assay: Inhibition of RSK2 in mouse BAF cells assessed as YB1 phosphorylation at Ser102 by electrochemiluminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 364.38, ALogP 5.39, HBA 5, HBD 1, PSA 56.52, QED 0.51
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4c(F)cccc4OC)c3o2)cc(OC)c1
InChIKey: WGAAHZPAINDSDB-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUT3
Assay: Inhibition of RSK2 in mouse BAF cells assessed as YB1 phosphorylation at Ser102 by electrochemiluminescence assay
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 394.4, ALogP 5.4, HBA 6, HBD 1, PSA 65.75, QED 0.47