lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1cc(-c2ccc3c(c2)ncn3-c2cc(OC)c(CO)c(OC)c2)cn1
InChIKey: UNBNKYSPLOMIOY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) using casein as substrate incubated for 45 to 60 mins in presence of ATP by [33P]-gammaATP based Topcount scintillation counting analysis
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 378.43, ALogP 3.42, HBA 7, HBD 1, PSA 74.33, QED 0.56
Compound (SMILES): CC(C)(C)COC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: NTNAJQLHWXFJIE-UHFFFAOYSA-N
Target: Glomulin (SINGLE PROTEIN), Homo sapiens
UniProt: Q92990
Assay: Inhibition of C-terminal His-tagged human recombinant FAP (27 to 760 residues) expressed in Sf9 insect cells using Z-Gly-Pro-7-amino-4-methylcoumarine as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.6, ALogP 3.98, HBA 4, HBD 2, PSA 70.67, QED 0.73
Compound (SMILES): Cc1ccc(C(NC(=O)c2cnn(Cc3ccccc3)c2)B2OC(C)(C)C(C)(C)O2)c(F)c1
InChIKey: FOOYQBFAGIVGFV-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-D-Pro-Phe-Arg-AFC peptide substrate measured after 10 mins by fluorometric assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 449.34
Compound (SMILES): CC[C@@H](C(=O)Nc1ccc(C(N)=O)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)cc1=O
InChIKey: XYWIPYBIIRTJMM-IBGZPJMESA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using Bupropion as substrate incubated for 30 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 41000 nM (pChEMBL 4.38700008392334)
Descriptors: MW 592.94, ALogP 4.6, HBA 8, HBD 2, PSA 134.13, QED 0.29
Compound (SMILES): CC(=O)Nc1cc(F)cc(-c2n[nH]c3ncc(-c4cccc(S(C)(=O)=O)c4)cc23)c1
InChIKey: DUBHPLWTLUVGNU-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin)
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 424.46, ALogP 3.79, HBA 5, HBD 2, PSA 104.81, QED 0.52
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@@H]3CCC3(F)F)cnn12
InChIKey: UXPODORXXFPCRS-OAHLLOKOSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding affinity to human wild type TYK2 JH2 domain (G556/D888) expressed in mammalian expression system
Measurement: Kd = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 484.44, ALogP 2.73, HBA 9, HBD 3, PSA 118.24, QED 0.39
Compound (SMILES): COc1cccc2c3c(oc12)CN(CCCOc1ccc2ccc(=O)[nH]c2c1)CC3
InChIKey: WKKKRYKOGQANCZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at Dopamine D2 receptor (unknown origin) expressed in HEK293T coexpressing beta-arrestin-2 assessed as increase in cAMP accumulation incubated for 5 mins by beta-arrestin recruitment based BRET assay
Measurement: EC50 = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 404.47, ALogP 4.11, HBA 5, HBD 1, PSA 67.7, QED 0.49
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCN(C)CC4)cc3OC)c12
InChIKey: RECNBFDDEDLPMO-SFHVURJKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 468.61, ALogP 2.63, HBA 10, HBD 3, PSA 127.24, QED 0.41
Compound (SMILES): Cn1c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c(Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: XHFKRGILKWWXLR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]-PGE2 from EP1 receptor membrane (unknown origin) measured after 2 hrs by Microscint-O scintillation counting analysis
Measurement: Ki > 9600 nM (pChEMBL 5.01800012588501)
Descriptors: MW 493.49, ALogP 6.06, HBA 4, HBD 3, PSA 83.36, QED 0.31
Compound (SMILES): O=C1NC(Nc2cccnc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: QVLJVHWQAKYGQI-MLPAPPSSSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 321.37, ALogP 2.63, HBA 6, HBD 2, PSA 79.27, QED 0.71
Compound (SMILES): O=C1NC(NC2CCC(F)(F)C2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: SJYQOVMGZOATNK-XGICHPGQSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 348.38, ALogP 2.9, HBA 5, HBD 2, PSA 66.38, QED 0.82
Compound (SMILES): CN1C(=O)CNC(=O)[C@@H](N[C@@H](Cc2ccc(O)cc2)C(=O)O)C/C=C/CCCC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: SQFHDHOOYTYWTB-BPMJNORESA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at NPFF2R (unknown origin) transfected in HEK293 cells co-expressing Galphaq15 assessed as increase in calcium mobilization by Fluo-4AM dye based assay
Measurement: EC50 = 3756 nM (pChEMBL 5.420000076293945)
Descriptors: MW 1136.32
Compound (SMILES): CO[C@H]1CCC[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: QTRZNDLLYHSJSH-JYPUUYBRSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 342.42, ALogP 2.28, HBA 6, HBD 2, PSA 75.61, QED 0.84
Compound (SMILES): CNc1ncc2cc(-c3cc(F)ccc3F)c(=O)n(CCCCN)c2n1
InChIKey: VCZDFACOFNRTMG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of full length NanoLuc fused ABL1 (unknown origin) transfected in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of tracer by NanoBRET assay
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 359.38, ALogP 2.52, HBA 6, HBD 2, PSA 85.83, QED 0.66
Compound (SMILES): COc1cccc2cc(CNCCCCOc3ccc4c(c3)NC(=O)CC4)oc12
InChIKey: VBQQFCSDLTVNFZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at Dopamine D2 receptor (unknown origin) expressed in HEK293T coexpressing beta-arrestin-2 assessed as increase in cAMP accumulation incubated for 5 mins by beta-arrestin recruitment based BRET assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 394.47, ALogP 4.27, HBA 5, HBD 2, PSA 72.73, QED 0.53
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCc2ccccc2C1
InChIKey: VNSSVXSCLBTOIH-WIOPSUGQSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Binding affinity to STAT5B (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 633.65, ALogP 4.85, HBA 5, HBD 3, PSA 127.25, QED 0.33
Compound (SMILES): O=C1NC(NCC2CCOCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: HHSNDNONCUTNQR-AUWJEWJLSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 342.42, ALogP 2.14, HBA 6, HBD 2, PSA 75.61, QED 0.84
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CN(C(=O)c1ccc3c(c1)OCO3)C2(C)C
InChIKey: MFZAHAAVYSHLCP-QGZVFWFLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using quinidine as substrate preincubated for 5 mins followed by NADPH addition and measured after 120 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.58, ALogP 4.47, HBA 7, HBD 1, PSA 92.81, QED 0.43
Compound (SMILES): C[C@@]12COCCN1c1nc(-c3cccc4[nH]ccc34)ncc1N(C1CCOCC1)C2=O
InChIKey: ZTBJFQZREBPBTH-QHCPKHFHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 419.49, ALogP 2.75, HBA 6, HBD 1, PSA 83.58, QED 0.69
Compound (SMILES): CC(C)[C@H](NC(=O)c1nc2ccccc2[nH]1)C(=O)Nc1nccs1
InChIKey: JRBSUBVCXWQXJL-LBPRGKRZSA-N
Target: Stress-70 protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P38646
Assay: Inhibition of HspA9 (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.41, ALogP 2.41, HBA 5, HBD 3, PSA 99.77, QED 0.66
Compound (SMILES): O=C1NC(N[C@@H]2CCOC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: ACOQCSBMVFAWQV-CGYDICSFSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 314.37, ALogP 1.5, HBA 6, HBD 2, PSA 75.61, QED 0.82
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2c(c1)CCO2
InChIKey: VOMDKRFMVUYOOQ-VBKFSLOCSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 325.41, ALogP 2.76, HBA 4, HBD 2, PSA 62.72, QED 0.65
Compound (SMILES): C=CS(=O)(=O)NC1CCN(c2ccc([C@H](C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)CC1
InChIKey: ZUPHYBXQUOQKRE-HTAPYJJXSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of wild type IDH2 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as NADPH consumption using alpha-KG as substrate measured after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.64, ALogP 3.8, HBA 8, HBD 2, PSA 116.76, QED 0.5
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC(=O)NCc3ccccc3)cc1)n2CCC(C)C
InChIKey: YEDMNOZIAFUYSZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cell membrane incubated for 3 hrs by scintillation counter analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 526.68, ALogP 6.44, HBA 5, HBD 1, PSA 76.46, QED 0.24
Compound (SMILES): CN(C)CCc1n[nH]c2ccc(O)cc12
InChIKey: HPXSSTRGWNQATI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in CHO cells measured after 140 secs by Fluo-4 dye based calcium mobilization assay
Measurement: EC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 205.26, ALogP 1.37, HBA 3, HBD 2, PSA 52.15, QED 0.8
Compound (SMILES): Cn1cc2cc(/C=C3\N=C(NC4CCCCCC4)NC3=O)ccc2n1
InChIKey: OTHYGYNOCOBONC-BOPFTXTBSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 337.43, ALogP 2.71, HBA 5, HBD 2, PSA 71.31, QED 0.65
Compound (SMILES): Cc1ccc(N2CCN(CCCCc3nc4ccccc4s3)CC2)nc1
InChIKey: YBWZCNHZSGYCJP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor stably expressed in CHO-K1 cells assessed as beta arrestin recruitment preincubated for 90 mins by tropix-gal screen substrate based luminescence analysis
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 366.53, ALogP 4.14, HBA 5, HBD 0, PSA 32.26, QED 0.61
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3c(CCN)cc4ccccc43)CC2)CC1
InChIKey: MBGDNZAHCQVNRR-TYKWCNGQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP expressed in CHO cells membrane assessed as increase in [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 367.58, ALogP 4.99, HBA 3, HBD 1, PSA 34.19, QED 0.81
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCN(C(C)C)CC4)cc3OC)c12
InChIKey: IECNMGUTZUJUNE-FQEVSTJZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 496.66, ALogP 3.41, HBA 10, HBD 3, PSA 127.24, QED 0.37
Compound (SMILES): C[C@H]1C(=O)N(C)C=Cc2cc(OCCCCOc3ccc4c(c3)C=CN(C)C(=O)[C@@H]4C)ccc21
InChIKey: RZUVKPXJAZFJJR-WOJBJXKFSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of halo-tagged BRD4 (unknown origin) expressed in HEK293 cells incubated for 4 hrs by biosensor assay
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 460.57, ALogP 5.02, HBA 4, HBD 0, PSA 59.08, QED 0.54
Compound (SMILES): COc1ccc(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1OCCOCCn1ccnc1[N+](=O)[O-]
InChIKey: KRHJQHMWPVTYCU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of FLT4 (unknown origin)
Measurement: IC50 = 226.6 nM (pChEMBL 6.639999866485596)
Descriptors: MW 529.56, ALogP 4.59, HBA 11, HBD 1, PSA 131.39, QED 0.14
Compound (SMILES): CC[C@H](CO)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: MFLKPCAUPXBTPC-CGYDICSFSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 316.39, ALogP 1.48, HBA 6, HBD 3, PSA 86.61, QED 0.75
Compound (SMILES): FC(F)Oc1cc(-n2cc(CNc3ccccn3)nn2)ccc1Cl
InChIKey: QVFZWKFTJHULNK-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: NR2B standard assay: NMDA receptors are ion channels that are highly permeable to Ca2+ ions, rendering it possible to monitor NMDA receptor function using cell-based calcium flux assay. In this assay, co-agonists glutamate and glycine are added to cells heterologously expressing human GluN1/GluN2B NMDA receptors to initiate cellular Ca2+ influx. The time course of the changes in intracellular calcium is measured using a fluorescent dye and a FLIPR (Fluorometric Imaging Plate Reader) device.Twenty four hours before measurements, the expression of the NMDA receptors in the stable cell line is induced with Tet-On inducible system in the presence of a non-selective NMDA receptor blocker. On the day of the experiment, cell culture media is carefully washed and the cells are loaded with Calcium 5 Dye Kit (Molecular Devices) in dye loading buffer containing 149 mM NaCl, 4 mM KCl, 2 mM CaCl2, and 1.5 mM MgCl2, 10 mM HEPES and 5 mM D-glucose; pH 7.4. After 1 h incubation at the room temperature, the dye is washed away with the assay buffer (149 mM NaCl (standard assay) or 150 mM (HTS assay), 4 mM KCl (standard assay) or 3 mM (HTS assay), 2 mM CaCl2, 0.01 mM EDTA, 10 mM HEPES and 5 mM D-glucose; pH 7.4) In the FLIPR TETRA reader, various concentrations of the test compounds are added to the cells for 5 min while fluorescence is monitored to detect potential agonist activity. Next, co-agonists, glutamate and glycine are added for another 5 minutes. The concentration of glutamate corresponding to ¿EC80 (standard assay) or EC40 (HTS assay) is used to maximize the assay's signal window or the ability to detect NMDA receptor antagonists and negative allosteric modulators, respectively. A saturating concentration (10 μM) of glycine is also present in the assay. A non-selective NMDA receptor antagonist, (+)MK-801 is used as a positive control for antagonist activity. The fluorescent signal in the presence of test compounds is quantified and normalized to the signal defined by the appropriate control wells.
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 351.74, ALogP 3.53, HBA 6, HBD 1, PSA 64.86, QED 0.74
Compound (SMILES): S=C(Nc1cccc(Cl)c1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1
InChIKey: ZNJIRQMCOQXGAV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) by FRET assay
Measurement: IC50 = 8541 nM (pChEMBL 5.070000171661377)
Descriptors: MW 474.03, ALogP 5.39, HBA 4, HBD 1, PSA 44.29, QED 0.4
Compound (SMILES): O=c1c2c(O)c(O)c(O)cc2nc(-c2ccccc2)n1-c1ccccc1
InChIKey: PNPMYLKONYDRLR-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human Cathepsin D using fluorogenic substrate by FRET-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.34, ALogP 3.17, HBA 6, HBD 3, PSA 95.58, QED 0.48
Compound (SMILES): O=C(O)Cc1cc(Cl)cc(OCCC2(N3CCCC3)CCN(c3nc4ccc(Cl)cc4s3)CC2)c1
InChIKey: VTERPBPEPKJZGO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 534.51, ALogP 6.13, HBA 6, HBD 1, PSA 65.9, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)C2)nc1
InChIKey: YDHNVOCAWONJTO-NSHDSACASA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 463.87, ALogP 2.8, HBA 5, HBD 3, PSA 117.42, QED 0.64
Compound (SMILES): COc1cccc2c3c(oc12)CN(CCCCOc1ccc2ccc(=O)[nH]c2c1)CC3
InChIKey: ULYBTXJNQXAQFS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at Dopamine D2 receptor (unknown origin) expressed in HEK293T coexpressing beta-arrestin-2 assessed as increase in cAMP accumulation incubated for 5 mins by beta-arrestin recruitment based BRET assay
Measurement: EC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 418.49, ALogP 4.5, HBA 5, HBD 1, PSA 67.7, QED 0.45
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: CHQYAWLKOUOTQO-QVYJARAXSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 358.47, ALogP 2.77, HBA 6, HBD 2, PSA 75.61, QED 0.78
Compound (SMILES): CCOc1cccc2cc(CNCCCOc3ccc4ccc(=O)[nH]c4c3)oc12
InChIKey: KSDJMCCCOMZTOG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at Dopamine D2 receptor (unknown origin) expressed in HEK293T coexpressing beta-arrestin-2 assessed as increase in cAMP accumulation incubated for 5 mins by beta-arrestin recruitment based BRET assay
Measurement: EC50 = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 392.45, ALogP 4.23, HBA 5, HBD 2, PSA 76.49, QED 0.42
Compound (SMILES): C[C@H]1CCCCN1c1cc(-c2ccco2)nnc1N
InChIKey: MUWVADGBLNVINA-JTQLQIEISA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity to PXR (unknown origin) by Lanthascreen TR-FRET assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 258.32, ALogP 2.7, HBA 5, HBD 1, PSA 68.18, QED 0.9
Compound (SMILES): Clc1ccc(N2CCN(CCCCc3nc4ccccc4s3)CC2)nc1
InChIKey: HKDOASHONDCKDU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at human D4 receptor stably expressed in CHO-K1 cells assessed as beta arrestin recruitment preincubated for 90 mins by tropix-gal screen substrate based luminescence analysis
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 386.95, ALogP 4.49, HBA 5, HBD 0, PSA 32.26, QED 0.58
Compound (SMILES): CN1CCC2(CC1)CC(NC1=N/C(=C\c3ccc4ncsc4c3)C(=O)N1)C2
InChIKey: VDJFUWZMISVQGO-PXNMLYILSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 381.51, ALogP 2.59, HBA 6, HBD 2, PSA 69.62, QED 0.78
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NC[C@@H]1[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)C[C@H]1c1ccccc1
InChIKey: FUSMULTWGDSXAX-MVBWODGOSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO-Gqi5-mtAQE cells measured after 90 mins by MicroBeta plate counter based competition binding assay
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 991.21, ALogP -1.76, HBA 11, HBD 17, PSA 423.62, QED 0.02
Compound (SMILES): C[C@H]1NC(=O)c2cc(N)ccc2SC[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)NC1=O
InChIKey: YBKZXQIAHZXKIW-IMAQRSJWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of sCy5-MT-I from human MC4R stably expressed in human HEK293 cells incubated for 2 hrs by Cheng-Prusoff equation based FACS analysis
Measurement: Ki = 0.1479 nM (pChEMBL 9.829999923706055)
Descriptors: MW 935.08, ALogP -0.4, HBA 11, HBD 13, PSA 350.08, QED 0.03
Compound (SMILES): COc1ccccc1CN(C)C(=O)Cn1c(CCC(=O)O)nc2c(Cl)cccc2c1=O
InChIKey: KICWUCVHRSAASF-UHFFFAOYSA-N
Target: BRCA1-associated protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z569
Assay: Binding affinity to N-terminal Avi-tagged and C-terminal His6-tagged BRAP (304 to 390 residues) (unknown origin) expressed in Escherichia coli BirA assessed as dissociation constant by SPR analysis
Measurement: Kd = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 443.89, ALogP 2.73, HBA 6, HBD 1, PSA 101.73, QED 0.57
Compound (SMILES): CC(C)(C)NC(=O)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: XWKMAYATWHDBJP-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant PREP expressed in Escherichia coli BL21(DE3) using N-succinyl-Gly-Pro-AMC as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.57, ALogP 3.73, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CC(C)C[C@H](CF)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: FIVWKNZKXNNFCW-KXQKXUNCSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 346.43, ALogP 3.1, HBA 5, HBD 2, PSA 66.38, QED 0.82
Compound (SMILES): COc1ccc(CCOc2c(F)ccc3nc(C(=O)NCc4ccc(F)c(C)c4)[nH]c(=O)c23)cc1
InChIKey: SDNJCCVGVQBNKQ-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of human recombinant MMP-10 using Mca-Aug-Pro-Lys-Pro-Val-Glu-Nval-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 479.48, ALogP 4.07, HBA 5, HBD 2, PSA 93.31, QED 0.4
Compound (SMILES): C[C@H]1C(=O)N(C)C=Cc2cc(OCCCOc3ccc4c(c3)C=CN(C)C(=O)[C@@H]4C)ccc21
InChIKey: NMYGYOKYQBENRX-RTBURBONSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of halo-tagged BRD4 (unknown origin) expressed in HEK293 cells incubated for 4 hrs by biosensor assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 446.55, ALogP 4.63, HBA 4, HBD 0, PSA 59.08, QED 0.61
Compound (SMILES): CN1CCN(c2cnc(NC3=N/C(=C\c4ccc5ncsc5c4)C(=O)N3)cn2)CC1
InChIKey: UBUJLBVNZCRWPX-NVNXTCNLSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 420.5, ALogP 1.78, HBA 9, HBD 2, PSA 98.64, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: NFQUTFRPWQDRIQ-BJLQDIEVSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human Cathepsin G
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 477.63, ALogP 2.91, HBA 6, HBD 3, PSA 113.6, QED 0.32
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1C1CCCCC1
InChIKey: WXJJBMBMIHWXNC-UZQMFHLOSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human recombinant CLK2 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.61, ALogP 4.82, HBA 6, HBD 1, PSA 66.82, QED 0.63
Compound (SMILES): Cc1c(OCCNCCCF)ncc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1C[C@@H](C)C(=O)O
InChIKey: JMHAEPDWKOSCPH-RYUVBPIJSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 500.59, ALogP 4.4, HBA 5, HBD 3, PSA 90.48, QED 0.34
Compound (SMILES): CCn1cc(-c2ccc3c(c2)ncn3-c2cc(OC)c(CO)c(OC)c2)cn1
InChIKey: UNBNKYSPLOMIOY-UHFFFAOYSA-N
Target: AMPK alpha1/beta2/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Inhibition of AMPK alpha1/beta2/gamma1 (unknown origin) using SAMStide as substrate incubated for 45 to 60 mins in presence of 5'AMP and ATP by [33P]-gammaATP based Topcount scintillation counting analysis
Measurement: IC50 = 2127 nM (pChEMBL 5.670000076293945)
Descriptors: MW 378.43, ALogP 3.42, HBA 7, HBD 1, PSA 74.33, QED 0.56
Compound (SMILES): CC(C)(C)COC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: NTNAJQLHWXFJIE-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant PREP expressed in Escherichia coli BL21(DE3) using N-succinyl-Gly-Pro-AMC as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.6, ALogP 3.98, HBA 4, HBD 2, PSA 70.67, QED 0.73
Compound (SMILES): CC[C@@H](C(=O)Nc1ccc(C(N)=O)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)cc1=O
InChIKey: XYWIPYBIIRTJMM-IBGZPJMESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-Mephenytoin as substrate incubated for 30 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 41000 nM (pChEMBL 4.38700008392334)
Descriptors: MW 592.94, ALogP 4.6, HBA 8, HBD 2, PSA 134.13, QED 0.29
Compound (SMILES): COc1cccc2c3c(oc12)CN(CCCOc1ccc2ccc(=O)[nH]c2c1)CC3
InChIKey: WKKKRYKOGQANCZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at Dopamine D2 receptor (unknown origin) expressed in HEK293T coexpressing beta-arrestin-2 assessed as increase in cAMP accumulation incubated for 5 mins by beta-arrestin recruitment based BRET assay
Measurement: EC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 404.47, ALogP 4.11, HBA 5, HBD 1, PSA 67.7, QED 0.49
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCN(C)CC4)cc3OC)c12
InChIKey: RECNBFDDEDLPMO-SFHVURJKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 468.61, ALogP 2.63, HBA 10, HBD 3, PSA 127.24, QED 0.41
Compound (SMILES): O=C1NC(Nc2cccnc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: QVLJVHWQAKYGQI-MLPAPPSSSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 321.37, ALogP 2.63, HBA 6, HBD 2, PSA 79.27, QED 0.71
Compound (SMILES): O=C1NC(NC2CCC(F)(F)C2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: SJYQOVMGZOATNK-XGICHPGQSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 348.38, ALogP 2.9, HBA 5, HBD 2, PSA 66.38, QED 0.82
Compound (SMILES): CO[C@H]1CCC[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: QTRZNDLLYHSJSH-JYPUUYBRSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 342.42, ALogP 2.28, HBA 6, HBD 2, PSA 75.61, QED 0.84
Compound (SMILES): CNc1ncc2cc(-c3cc(F)ccc3F)c(=O)n(CCCCN)c2n1
InChIKey: VCZDFACOFNRTMG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of full length NanoLuc fused JNK1 (unknown origin) transfected in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of tracer by NanoBRET assay
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 359.38, ALogP 2.52, HBA 6, HBD 2, PSA 85.83, QED 0.66
Compound (SMILES): O=C1NC(NCC2CCOCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: HHSNDNONCUTNQR-AUWJEWJLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 342.42, ALogP 2.14, HBA 6, HBD 2, PSA 75.61, QED 0.84
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CN(C(=O)c1ccc3c(c1)OCO3)C2(C)C
InChIKey: MFZAHAAVYSHLCP-QGZVFWFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH addition and measured after 120 mins by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 511.58, ALogP 4.47, HBA 7, HBD 1, PSA 92.81, QED 0.43
Compound (SMILES): C[C@@]12COCCN1c1nc(-c3cccc4[nH]ccc34)ncc1N(C1CCOCC1)C2=O
InChIKey: ZTBJFQZREBPBTH-QHCPKHFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 419.49, ALogP 2.75, HBA 6, HBD 1, PSA 83.58, QED 0.69
Compound (SMILES): O=C1NC(N[C@@H]2CCOC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: ACOQCSBMVFAWQV-CGYDICSFSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 314.37, ALogP 1.5, HBA 6, HBD 2, PSA 75.61, QED 0.82
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2c(c1)CCO2
InChIKey: VOMDKRFMVUYOOQ-VBKFSLOCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 325.41, ALogP 2.76, HBA 4, HBD 2, PSA 62.72, QED 0.65
Compound (SMILES): C=CS(=O)(=O)NC1CCN(c2ccc([C@H](C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)CC1
InChIKey: ZUPHYBXQUOQKRE-HTAPYJJXSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R172K mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as NADPH consumption using alpha-KG as substrate measured after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.64, ALogP 3.8, HBA 8, HBD 2, PSA 116.76, QED 0.5
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC(=O)NCc3ccccc3)cc1)n2CCC(C)C
InChIKey: YEDMNOZIAFUYSZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor stably expressed in CHO-K1 cells co-expressing Galphaq16 by Fluo-4AM dye based calcium mobilization assay
Measurement: EC50 = 7710 nM (pChEMBL 5.110000133514404)
Descriptors: MW 526.68, ALogP 6.44, HBA 5, HBD 1, PSA 76.46, QED 0.24
Compound (SMILES): Cn1cc2cc(/C=C3\N=C(NC4CCCCCC4)NC3=O)ccc2n1
InChIKey: OTHYGYNOCOBONC-BOPFTXTBSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 337.43, ALogP 2.71, HBA 5, HBD 2, PSA 71.31, QED 0.65
Compound (SMILES): Cc1ccc(N2CCN(CCCCc3nc4ccccc4s3)CC2)nc1
InChIKey: YBWZCNHZSGYCJP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor stably expressed in CHO-K1 cells assessed as beta arrestin recruitment preincubated for 90 mins by tropix-gal screen substrate based luminescence analysis
Measurement: IC50 = 937 nM (pChEMBL 6.03000020980835)
Descriptors: MW 366.53, ALogP 4.14, HBA 5, HBD 0, PSA 32.26, QED 0.61
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3c(CCN)cc4ccccc43)CC2)CC1
InChIKey: MBGDNZAHCQVNRR-TYKWCNGQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOP expressed in CHO cells membrane assessed as increase in [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 = 1105 nM (pChEMBL 5.960000038146973)
Descriptors: MW 367.58, ALogP 4.99, HBA 3, HBD 1, PSA 34.19, QED 0.81
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCN(C(C)C)CC4)cc3OC)c12
InChIKey: IECNMGUTZUJUNE-FQEVSTJZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 496.66, ALogP 3.41, HBA 10, HBD 3, PSA 127.24, QED 0.37
Compound (SMILES): COc1ccc(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1OCCOCCn1ccnc1[N+](=O)[O-]
InChIKey: KRHJQHMWPVTYCU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin)
Measurement: IC50 = 42.53 nM (pChEMBL 7.369999885559082)
Descriptors: MW 529.56, ALogP 4.59, HBA 11, HBD 1, PSA 131.39, QED 0.14
Compound (SMILES): CC[C@H](CO)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: MFLKPCAUPXBTPC-CGYDICSFSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 316.39, ALogP 1.48, HBA 6, HBD 3, PSA 86.61, QED 0.75
Compound (SMILES): S=C(Nc1cccc(Cl)c1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1
InChIKey: ZNJIRQMCOQXGAV-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) by FRET assay
Measurement: IC50 = 4294 nM (pChEMBL 5.369999885559082)
Descriptors: MW 474.03, ALogP 5.39, HBA 4, HBD 1, PSA 44.29, QED 0.4
Compound (SMILES): O=C(O)Cc1cc(Cl)cc(OCCC2(N3CCCC3)CCN(c3nc4ccc(Cl)cc4s3)CC2)c1
InChIKey: VTERPBPEPKJZGO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 534.51, ALogP 6.13, HBA 6, HBD 1, PSA 65.9, QED 0.38
Compound (SMILES): COc1cccc2c3c(oc12)CN(CCCCOc1ccc2ccc(=O)[nH]c2c1)CC3
InChIKey: ULYBTXJNQXAQFS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from Dopamine D3 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 418.49, ALogP 4.5, HBA 5, HBD 1, PSA 67.7, QED 0.45
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: CHQYAWLKOUOTQO-QVYJARAXSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 358.47, ALogP 2.77, HBA 6, HBD 2, PSA 75.61, QED 0.78
Compound (SMILES): C[C@H]1CCCCN1c1cc(-c2ccco2)nnc1N
InChIKey: MUWVADGBLNVINA-JTQLQIEISA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR (unknown origin) by cellular reporter assay
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 258.32, ALogP 2.7, HBA 5, HBD 1, PSA 68.18, QED 0.9
Compound (SMILES): CN1CCC2(CC1)CC(NC1=N/C(=C\c3ccc4ncsc4c3)C(=O)N1)C2
InChIKey: VDJFUWZMISVQGO-PXNMLYILSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 7169 nM (pChEMBL 5.139999866485596)
Descriptors: MW 381.51, ALogP 2.59, HBA 6, HBD 2, PSA 69.62, QED 0.78
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NC[C@@H]1[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)C[C@H]1c1ccccc1
InChIKey: FUSMULTWGDSXAX-MVBWODGOSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist potency at human Y4 receptor expressed in HEK293T-NlucN-mGSi/Y4R-NlucC cells by miniGsi protein recruitment assay
Measurement: EC50 = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 991.21, ALogP -1.76, HBA 11, HBD 17, PSA 423.62, QED 0.02
Compound (SMILES): C[C@H]1NC(=O)c2cc(N)ccc2SC[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)NC1=O
InChIKey: YBKZXQIAHZXKIW-IMAQRSJWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of sCy5-MT-I from human MC5R stably expressed in human HEK293 cells incubated for 2 hrs by Cheng-Prusoff equation based FACS analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 935.08, ALogP -0.4, HBA 11, HBD 13, PSA 350.08, QED 0.03
Compound (SMILES): CC(C)C[C@H](CF)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: FIVWKNZKXNNFCW-KXQKXUNCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 346.43, ALogP 3.1, HBA 5, HBD 2, PSA 66.38, QED 0.82
Compound (SMILES): CN1CCN(c2cnc(NC3=N/C(=C\c4ccc5ncsc5c4)C(=O)N3)cn2)CC1
InChIKey: UBUJLBVNZCRWPX-NVNXTCNLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 420.5, ALogP 1.78, HBA 9, HBD 2, PSA 98.64, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: NFQUTFRPWQDRIQ-BJLQDIEVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 477.63, ALogP 2.91, HBA 6, HBD 3, PSA 113.6, QED 0.32
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1C1CCCCC1
InChIKey: WXJJBMBMIHWXNC-UZQMFHLOSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human recombinant CLK3 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.61, ALogP 4.82, HBA 6, HBD 1, PSA 66.82, QED 0.63
Compound (SMILES): Cc1c(OCCNCCCF)ncc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1C[C@@H](C)C(=O)O
InChIKey: JMHAEPDWKOSCPH-RYUVBPIJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 500.59, ALogP 4.4, HBA 5, HBD 3, PSA 90.48, QED 0.34
Compound (SMILES): CCn1cc(-c2ccc3c(c2)ncn3-c2cc(OC)c(CO)c(OC)c2)cn1
InChIKey: UNBNKYSPLOMIOY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin) using poly (Glu,Tyr) as substrate incubated for 45 to 60 mins in presence of ATP by [33P]-gammaATP based Topcount scintillation counting analysis
Measurement: IC50 = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 378.43, ALogP 3.42, HBA 7, HBD 1, PSA 74.33, QED 0.56
Compound (SMILES): CC[C@@H](C(=O)Nc1ccc(C(N)=O)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)cc1=O
InChIKey: XYWIPYBIIRTJMM-IBGZPJMESA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of CYP2E1 in human liver microsomes using Chlorzoxazone as substrate incubated for 15 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 41000 nM (pChEMBL 4.38700008392334)
Descriptors: MW 592.94, ALogP 4.6, HBA 8, HBD 2, PSA 134.13, QED 0.29
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCN(C)CC4)cc3OC)c12
InChIKey: RECNBFDDEDLPMO-SFHVURJKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 468.61, ALogP 2.63, HBA 10, HBD 3, PSA 127.24, QED 0.41
Compound (SMILES): O=C1NC(Nc2cccnc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: QVLJVHWQAKYGQI-MLPAPPSSSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 321.37, ALogP 2.63, HBA 6, HBD 2, PSA 79.27, QED 0.71
Compound (SMILES): O=C1NC(NC2CCC(F)(F)C2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: SJYQOVMGZOATNK-XGICHPGQSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 348.38, ALogP 2.9, HBA 5, HBD 2, PSA 66.38, QED 0.82
Compound (SMILES): CO[C@H]1CCC[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: QTRZNDLLYHSJSH-JYPUUYBRSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 342.42, ALogP 2.28, HBA 6, HBD 2, PSA 75.61, QED 0.84
Compound (SMILES): CNc1ncc2cc(-c3cc(F)ccc3F)c(=O)n(CCCCN)c2n1
InChIKey: VCZDFACOFNRTMG-UHFFFAOYSA-N
Target: Ephrin type-B receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54762
Assay: Inhibition of full length NanoLuc fused EPHB1 (unknown origin) transfected in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of tracer by NanoBRET assay
Measurement: IC50 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 359.38, ALogP 2.52, HBA 6, HBD 2, PSA 85.83, QED 0.66
Compound (SMILES): O=C1NC(NCC2CCOCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: HHSNDNONCUTNQR-AUWJEWJLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 342.42, ALogP 2.14, HBA 6, HBD 2, PSA 75.61, QED 0.84
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CN(C(=O)c1ccc3c(c1)OCO3)C2(C)C
InChIKey: MFZAHAAVYSHLCP-QGZVFWFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using ketoconazole as substrate preincubated for 5 mins followed by NADPH addition and measured after 120 mins by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 511.58, ALogP 4.47, HBA 7, HBD 1, PSA 92.81, QED 0.43
Compound (SMILES): O=C1NC(N[C@@H]2CCOC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: ACOQCSBMVFAWQV-CGYDICSFSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 314.37, ALogP 1.5, HBA 6, HBD 2, PSA 75.61, QED 0.82
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2c(c1)CCO2
InChIKey: VOMDKRFMVUYOOQ-VBKFSLOCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 325.41, ALogP 2.76, HBA 4, HBD 2, PSA 62.72, QED 0.65
Compound (SMILES): C=CS(=O)(=O)NC1CCN(c2ccc([C@H](C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)CC1
InChIKey: ZUPHYBXQUOQKRE-HTAPYJJXSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as NADPH consumption using alpha-KG as substrate measured after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.64, ALogP 3.8, HBA 8, HBD 2, PSA 116.76, QED 0.5