lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](c1ccc(C(=O)Nc2ccc(F)cc2N)cc1)n1nc(-c2ccc(CN(C)C)cc2)ccc1=O
InChIKey: LYXJJUVABRQDQS-SFHVURJKSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human recombinant HDAC5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.56, ALogP 4.55, HBA 6, HBD 2, PSA 93.25, QED 0.37
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1cccs1)C(=O)Nc1nccs1
InChIKey: BSDMEWYLVBCZOO-ONGXEEELSA-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 323.44, ALogP 2.99, HBA 5, HBD 2, PSA 71.09, QED 0.86
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: CZQQVTYVWZUYCX-ZXYZSCNASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells assessed as reduction in NDP-MSH induced cAMP formation incubated for 2 hrs by AlphaScreen based schild plot analysis
Measurement: Kd = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 842.74, ALogP 0.39, HBA 7, HBD 10, PSA 276.51, QED 0.03
Compound (SMILES): CCN(C)C(=O)Oc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCC(C)C)cc1
InChIKey: LVCCZHVUVJNRLU-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 478.64, ALogP 5.61, HBA 5, HBD 0, PSA 67.67, QED 0.38
Compound (SMILES): Cc1nnc2n1-c1sc(C#Cc3cnn(C4CN(c5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)c3)c(Cc3ccccc3)c1COC2
InChIKey: JTXHXYXYGGEYBL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to recombinant BRD4 BD2 (unknown origin) assessed as dissociation constant measured for 1200 sec by bio-layer interferometry streptavidin sensor based assay
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 698.77, ALogP 3.32, HBA 12, HBD 1, PSA 144.55, QED 0.22
Compound (SMILES): COc1ccc(-c2cc(CC3CCOCC3)nc(N3CCNCC3)c2)cc1
InChIKey: JZTJDKUPEDCVKO-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.49, ALogP 3.14, HBA 5, HBD 1, PSA 46.62, QED 0.88
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2OC)=C1C
InChIKey: FZZRNNZRLOPQDH-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells cotransfected with pCMV AC6-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 443.93, ALogP 4.33, HBA 5, HBD 0, PSA 65.07, QED 0.57
Compound (SMILES): CC(C)OC(=O)[C@@H](Cc1ncccn1)OC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: UMUQEMHROZVOTF-LJQANCHMSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.49, ALogP 3.57, HBA 6, HBD 1, PSA 90.41, QED 0.73
Compound (SMILES): CC(C)[C@H]1CCCN1c1cc(-c2ccccc2O)nnc1N
InChIKey: FQZVWWGALUEODH-CQSZACIVSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXR alpha (unknown origin) by cellular reporter assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 298.39, ALogP 3.06, HBA 5, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): COc1cccc2c3c(oc12)CN(CCCCOc1ccc2c(c1)NC(=O)CC2)CC3
InChIKey: UCGXXGOWEGSYJJ-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 = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 420.51, ALogP 4.54, HBA 5, HBD 1, PSA 63.94, QED 0.57
Compound (SMILES): CCN1CCN(CCCOc2cc3nccc(Oc4c(F)cc(NC(=O)NN5C(=O)CSC5c5ccc(F)cc5F)cc4F)c3cc2OC)CC1
InChIKey: CTSDMCNSBRVZGJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by kinome scan assay
Measurement: IC50 = 361.6 nM (pChEMBL 6.440000057220459)
Descriptors: MW 728.77, ALogP 6.31, HBA 9, HBD 2, PSA 108.5, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N[C@H]2CCN(c3cccc([N+](=O)[O-])n3)C2)cc1
InChIKey: UGISTPKBCRPMAL-LBPRGKRZSA-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 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 422.49, ALogP 1.2, HBA 7, HBD 3, PSA 143.49, QED 0.37
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)[C@@H](O)[C@@H]1F
InChIKey: AQBBPTRNEDUTLL-DDFXLWFNSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition Enzyme In Vitro Assay: For measurements of soluble CD73 enzyme activity, recombinant CD73 was obtained from R&D Systems, Cat. No. 5795-EN-010. Serial dilutions of test compounds were incubated with recombinant CD73 and AMP in reaction buffer (25 mM Tris HCl pH7.5, 5 mM MgCl2, 50 mM NaCl, 0.25 mM DTT, 0.005% Triton X-100). The final reaction volume was 25 μL and the final concentrations of recombinant CD73 and AMP were 0.5 nM and 50 μM, respectively. Reactions were allowed to proceed for 30 minutes at room temperature before the addition of 100 μL Malachite Green (Cell Signaling Technology, Cat. No. 12776). After 5 minutes at room temperature, absorbance at 630 nm was determined on a microplate spectrophotometer.
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 495.85, ALogP 0.83, HBA 10, HBD 4, PSA 182.91, QED 0.26
Compound (SMILES): Cn1ncc2cc(/C=C3\N=C(NC4CCCCCC4)NC3=O)ccc21
InChIKey: PPQSZAVBAJMLRF-WJDWOHSUSA-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 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 337.43, ALogP 2.71, HBA 5, HBD 2, PSA 71.31, QED 0.65
Compound (SMILES): CS(=O)(=O)NC12CC3CC(CC(NC4=N/C(=C\c5ccc6ncsc6c5)C(=O)N4)(C3)C1)C2
InChIKey: QXFBTYPBHYOEMX-ZWSORDCHSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 471.61, ALogP 2.35, HBA 7, HBD 3, PSA 112.55, QED 0.59
Compound (SMILES): O=C(Cn1cc(C(=O)C(F)(F)F)c2cc(Br)ccc21)NC1CCCCCC1
InChIKey: LJWGWJLCHFYATI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of tracer from NanoLuc fused sEH in HEK293T cells assessed as decrease in BRET ratio incubated for 5 hrs by NanoBRET assay
Measurement: IC50 = 159.4 nM (pChEMBL 6.800000190734863)
Descriptors: MW 445.28, ALogP 4.99, HBA 3, HBD 1, PSA 51.1, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=S)Nc3ccc(C4c5ccc(O)cc5Oc5cc(O)ccc54)c(C(=O)O)c3)C2)nc1
InChIKey: CWLHKJWOLFDCHM-KRWDZBQOSA-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 = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 633.71, ALogP 3.69, HBA 9, HBD 6, PSA 187.34, QED 0.15
Compound (SMILES): COc1ccccc1Nc1cc(Nc2ccccn2)ncc1C(N)=O
InChIKey: VEOVUUQKOGPBHF-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human M07E cells assessed as reduction of IFN alpha stimulated STAT phosphorylation preincubated for 30 mins followed by IFN alpha stimulation and measured after 15 mins by flow cytometry method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 335.37, ALogP 3.07, HBA 6, HBD 3, PSA 102.16, QED 0.64
Compound (SMILES): O=C1NC(Nc2cccc(OC(F)F)c2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: IRBWROIEALHOPH-NSIKDUERSA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 386.38, ALogP 3.84, HBA 6, HBD 2, PSA 75.61, QED 0.67
Compound (SMILES): CCOC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: BDMXFIMYKGLQAL-MEFZMRIGSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 372.49, ALogP 3.16, HBA 6, HBD 2, PSA 75.61, QED 0.73
Compound (SMILES): Cc1nc2c(c(C)c1O)/C(=C/c1ccc3ccccc3n1)C(=O)N2
InChIKey: CSKXBCHNPARCGH-ZROIWOOFSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using MEK1 as substrate incubated for 40 mins by gamma33P-ATP based scintillation counter analysis
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 317.35, ALogP 3.44, HBA 4, HBD 2, PSA 75.11, QED 0.67
Compound (SMILES): COc1ccccc1C(=O)n1nc(-c2ccccc2)nc1NCc1ccc(Cl)s1
InChIKey: WYPYYUPYCYVRGI-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: KLKB1 Activity Assay: Human KLKB1 protein was obtained from Enzyme Research Labs. The chromogenic substrate S-2302 was obtained from DiaPharma. KLKB1 was assayed in buffer containing 0.05 M Tris (pH 7.4), 0.01 M NaCl and 0.2% w/v PEG-8000. The final concentration of enzyme used was 3 nM KLKB1. The final concentration of substrate used was 250 μM S-2302 for KLKB1. All assays were performed in 96-well microtiter plates at room temperature (RT). The enzyme and inhibitor were pre-incubated for 10 minutes then substrate was added and read at 405 nm in a SpectraMax Plus Spectrophotometer (Molecular Devices). Inhibitor IC50 values were determined by adding test compound as ten point, three-fold serial dilutions in buffer solution, as known in the art. The plate was read at 10 minutes after substrate addition.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 424.91, ALogP 4.97, HBA 7, HBD 1, PSA 69.04, QED 0.47
Compound (SMILES): COCc1ccnc(OCc2cn(-c3ccc(F)c(OC(F)F)c3)nn2)n1
InChIKey: BZQOGTTUTCCEIL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of 3-(3H) 1-(azetidin-1-yl)-2-(6- (4-fluoro-3-methyl-phenyl)pyrrolo-(3,2-6) pyridin-1yl)ethanone from GluN2B receptor in rat cortical membrane assessed as inhibition constant incubated for 2 hrs under shaking condition by liquid scintillator counter analysis
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 381.31, ALogP 2.52, HBA 8, HBD 0, PSA 84.18, QED 0.59
Compound (SMILES): COc1ccc(Cc2nnc(N3CCN(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)c3ccccc23)cc1
InChIKey: JJPAZEYTVSKMAD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) by FRET assay
Measurement: IC50 = 5265 nM (pChEMBL 5.28000020980835)
Descriptors: MW 555.99, ALogP 6.26, HBA 5, HBD 1, PSA 70.59, QED 0.31
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=S)N[C@@H]2CCN(c3ccccn3)C2)c1
InChIKey: UCSMZVJPTHKUHN-CYBMUJFWSA-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 = 78.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 377.5, ALogP 1.29, HBA 5, HBD 3, PSA 100.35, QED 0.69
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N1)C(=O)O
InChIKey: QSZLRCIREBTJEI-IABCPXIESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 3410.88
Compound (SMILES): COC(=O)Cc1ccc(Nc2cc(Nc3ccccc3Cl)c(C(N)=O)cn2)nc1
InChIKey: VALKBDVUFHAEMQ-UHFFFAOYSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/2-mediated STAT1 phosphorylation in human M07E cells preincubated for 30 mins followed by IFN-alpha stimulation measured after 15 mins by flow cytometry
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 411.85, ALogP 3.43, HBA 7, HBD 3, PSA 119.23, QED 0.51
Compound (SMILES): O=C1NC(Nc2ncccn2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: NLNMWQUTXDGLJU-WDZFZDKYSA-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 322.35, ALogP 2.03, HBA 7, HBD 2, PSA 92.16, QED 0.7
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)Nc1nc(C)c(C)s1
InChIKey: DJGWUBNPTFKRSO-DIFFPNOSSA-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 384.51, ALogP 4.02, HBA 4, HBD 3, PSA 86.88, QED 0.6
Compound (SMILES): Nc1ccc2cc(OCCOCCn3cc(COc4ccc5nc(N)ccc5c4)nn3)ccc2n1
InChIKey: KSINOUZCQBUXCJ-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Binding affinity to His-tagged human p47phox (151 to 386 residues) expressed in Escherichia coli BL21 (DE3) pLysS assessed as dissociation constant at steady state by SPR analysis
Measurement: Kd = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 471.52, ALogP 3.21, HBA 10, HBD 2, PSA 136.22, QED 0.29
Compound (SMILES): C=CC(=O)Nc1ccc(-c2nc(Nc3cc(C)[nH]n3)c3ccc(N4CCN(C)CC4)cc3n2)cc1
InChIKey: VXYSKFCQDLEGDW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant human Aurora A (1 to 403 residues) expressed in Escherichia coli using STK-substrate 2-biotin as substrate incubated for 40 mins in presence of 0.48 uM ATP by HTRF assay
Measurement: IC50 = 1.551 nM (pChEMBL 8.8100004196167)
Descriptors: MW 468.57, ALogP 3.95, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Nc2ccccc2-c2ccc(C(C)C)cc2)CC1
InChIKey: NJUGOZRVZRFICX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at PKA-tagged human dopamine D4 receptor transfected in HEK293T cells expressing (EA)-beta-arrestin assessed as beta-arrestin recruitment incubated for 3 hrs by chemiluminescence based PathHunter assay
Measurement: EC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 486.66, ALogP 5.82, HBA 4, HBD 2, PSA 56.84, QED 0.37
Compound (SMILES): CS(=O)(=O)NCC(Nc1ncc(-c2nnc(C(F)F)o2)cn1)c1ccc(OC(F)(F)F)cc1
InChIKey: RJVSECRBBVXPCQ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 incubated for 10 mins by Spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 494.4, ALogP 3.07, HBA 9, HBD 2, PSA 132.13, QED 0.43
Compound (SMILES): CNc1cc[n+](CCNC(=O)c2ccn3c(-c4c(C)noc4C)cnc3c2)cc1.[Cl-]
InChIKey: HVVLGXULBVAFRZ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Adrenoceptor Reporter Cell Assay (ADRA2B)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 391.46, ALogP 2.37, HBA 6, HBD 2, PSA 88.34, QED 0.49
Compound (SMILES): COc1cccc2c3c(oc12)CN(CCCCOc1ccc2scnc2c1)CC3
InChIKey: ZFQNGSWXFQVJFJ-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 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 408.52, ALogP 5.27, HBA 6, HBD 0, PSA 47.73, QED 0.39
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CC4CCCC(C3)N4CC#N)n2)sn1
InChIKey: PIAOPVOJTUSVEB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3B (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 3242 nM (pChEMBL 5.489999771118164)
Descriptors: MW 369.5, ALogP 2.86, HBA 8, HBD 1, PSA 80.97, QED 0.83
Compound (SMILES): Nc1cc([Se][C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1S(N)(=O)=O
InChIKey: IOUTWIGNKRIKAZ-URYVQPGZSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 413.31
Compound (SMILES): CCC(C)(C)NC(=O)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: QDZOFGOMFUHMCC-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 4.12, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): C[C@@H]1COCCN1c1cc(N2CCOC[C@@H]2C)nc2sc(-c3cscn3)nc12
InChIKey: OQYUEKNIOFLPLT-OLZOCXBDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 417.56, ALogP 3.27, HBA 9, HBD 0, PSA 63.61, QED 0.65
Compound (SMILES): CC(C)Oc1cc(Cl)ccc1CNc1cc(-c2ccccc2OCCCCCCNC(=O)c2ccc(-c3c4ccc(N(C)C)cc4[o+]c4cc(N(C)C)ccc34)c(C(=O)[O-])c2)nc2ncnn12
InChIKey: TZAXVGPREHBRRS-UHFFFAOYSA-N
Target: G-protein coupled receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46089
Assay: Competitive total binding affinity to N-terminal 3xHA/Nluc-tagged full-length wild-type human GPR3 expressed in HEK293A cells using furimazine as substrate at 1 uM measured for 3 hrs in presence of AF64394 by NanoBRET assay
Measurement: Ki = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 921.5, ALogP 9.56, HBA 12, HBD 2, PSA 160.58, QED 0.04
Compound (SMILES): CC(C)[C@H](NC(=O)c1ncc[nH]1)C(=O)Nc1nccs1
InChIKey: LKVJBQGWWILNEP-QMMMGPOBSA-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 293.35, ALogP 1.26, HBA 5, HBD 3, PSA 99.77, QED 0.77
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(OCCCCc3ccccc3)cc2)SC1=S
InChIKey: YZJIEJNTWQZPBW-RGEXLXHISA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Mixed non-competitive inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21(DE3)pLysS assessed as apparent dissociation constant for ESI complex using L-idose as substrate by secondary plot analysis
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 427.55, ALogP 4.37, HBA 5, HBD 1, PSA 66.84, QED 0.36
Compound (SMILES): CC(C)[C@H](NC(=O)c1cccs1)C(=O)Nc1ccccc1
InChIKey: BFLUTVSZXGZBQE-AWEZNQCLSA-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 302.4, ALogP 3.14, HBA 3, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): COc1ccccc1CNC(=O)Cn1c(CCC(=O)O)nc2c(Cl)cccc2c1=O
InChIKey: YLHSFRZHEMHKAF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Binding affinity to full length HDAC6 (1 to 1215 residues) (unknown origin) expressed in Sf9 cells using N-terminal FITC-labeled RLRGG substrate incubated for 10 mins by fluorescence polarization assay
Measurement: Kd = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 429.86, ALogP 2.39, HBA 6, HBD 2, PSA 110.52, QED 0.57
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C[C@@H]2NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC2=O)cc1
InChIKey: FXYDXLJEJBXFBD-DJNSEWAMSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Agonist activity at alpha5beta1 integrin receptor in human K562 cells assessed as inhibition of fibronectin-induced cell adhesion pre-incubated for 30 mins followed by 1 hr incubation in fibronectin coated wells by fluorescence plate reader assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 737.81, ALogP 1.27, HBA 8, HBD 9, PSA 261.23, QED 0.17
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2cccc(OCCCCc3ccccc3)c2)SC1=S
InChIKey: POVQLNNVZMUNCT-SILNSSARSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Mixed non-competitive inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21(DE3)pLysS assessed as apparent dissociation constant for EI complex using L-idose as substrate by secondary plot analysis
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 441.57, ALogP 4.76, HBA 5, HBD 1, PSA 66.84, QED 0.33
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(CCCCC(=O)NCc5ccc(C(=O)NO)cc5)nn4)c3)s2)n1
InChIKey: FZTMVYQHIOEHIG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human Sirt2 (56 to 356 residues) expressed in Escherichia coli BL21 Star (DE3) mediated demyristoylation activity using ZMML as substrate incubated for 4 hrs in presence of NAD+ by trypsin based fluorescence analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 715.86, ALogP 4.65, HBA 13, HBD 4, PSA 186.14, QED 0.03
Compound (SMILES): C=CC(=O)N(C)c1nc(NC2CCN(C)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1
InChIKey: GHCDVBSKNGUGCK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 482.63, ALogP 3.16, HBA 8, HBD 1, PSA 83.06, QED 0.41
Compound (SMILES): Cc1nc2ccc(/C=C3\N=C(NC4CCCCC4)NC3=O)cc2s1
InChIKey: QQFFZFFKGFYNKB-DHDCSXOGSA-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 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 340.45, ALogP 3.35, HBA 5, HBD 2, PSA 66.38, QED 0.82
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H]([Se]c2ccc(NC(=O)c3ccc(S(N)(=O)=O)cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: JYWGGDIASDQSSD-VJIOPBFVSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 685.57
Compound (SMILES): O=C(NO)c1ccc(COc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1
InChIKey: CKHUIFFTCIFDOH-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of C-terminal His-tagged human recombinant HDAC5 catalytic domain (656 to 1122 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys(trifluoroacety1)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 391.36, ALogP 0.84, HBA 8, HBD 2, PSA 145.67, QED 0.36
Compound (SMILES): CCCCOC(=O)[C@@H](NC(=O)c1cccs1)C(C)C
InChIKey: OIRFQCBCVXFUGO-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 283.39, ALogP 2.85, HBA 4, HBD 1, PSA 55.4, QED 0.62
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: ZUADZDBGZDSSAB-ZROIWOOFSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 327.38, ALogP 2.55, HBA 5, HBD 2, PSA 71.95, QED 0.65
Compound (SMILES): Cc1cnc(Nc2ccc(CNC(=O)C3CC3)cc2)nc1-c1cnn(C(C)C)c1
InChIKey: BGXJJFPQOWNIAF-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) in presence of Mg/ATP mixture by [gamma p33]-ATP based radiometric assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 390.49, ALogP 4, HBA 6, HBD 2, PSA 84.73, QED 0.64
Compound (SMILES): FC(F)(F)Oc1ccc([C@H]2C[C@@H](CN3CCCC3)N2Cc2ccccc2OC(F)(F)F)cc1
InChIKey: PDWZVLVPQFNLNB-AZUAARDMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes preincubated for 30 mins followed by NADPH addition by LC/MS/MS analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 474.44, ALogP 5.9, HBA 4, HBD 0, PSA 24.94, QED 0.47
Compound (SMILES): CC(C)(O)Cn1cc(-c2cnc3nc2N[C@H](CO)c2ccccc2OCCCCc2cc(ccc2C#N)N3)cn1
InChIKey: DSSNAGYVGTYAGH-AREMUKBSSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of RSE (unknown origin) by Kinase assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 539.64, ALogP 4.59, HBA 10, HBD 4, PSA 141.14, QED 0.29
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(CC[C@H]3CC[C@H](NC(=O)N(C)C)CC3)CC2)c1
InChIKey: QKOGYUWOPZFTRE-MXVIHJGJSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from D1 receptor in HEK293 cell membranes by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 451.06, ALogP 4.25, HBA 4, HBD 1, PSA 48.05, QED 0.67
Compound (SMILES): CC(NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)C12CC3CC(CC(C3)C1)C2
InChIKey: OWCUQTMFJUAAHV-GXHLCREISA-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 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 406.56, ALogP 4.32, HBA 5, HBD 2, PSA 66.38, QED 0.75
Compound (SMILES): O=C1NC(Nc2ccc3c(c2)CCC3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: TYCNIAHUXCRTIA-IUXPMGMMSA-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 = 6316 nM (pChEMBL 5.199999809265137)
Descriptors: MW 360.44, ALogP 3.72, HBA 5, HBD 2, PSA 66.38, QED 0.68
Compound (SMILES): COc1cccc(N2CCN(CCCCNC(=O)c3n[nH]c4ccccc34)CC2)c1
InChIKey: HQUSWISCKAODEN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A expressed in HEK293 cells assessed as inhibition of forskolin stimulated cAMP production preincubated for 10 mins followed by forskolin addition for 5 mins
Measurement: EC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 407.52, ALogP 2.9, HBA 5, HBD 2, PSA 73.49, QED 0.56
Compound (SMILES): C[C@@H](c1ccc(C(=O)Nc2ccc(F)cc2N)cc1)n1nc(-c2ccc(CN(C)C)cc2)ccc1=O
InChIKey: LYXJJUVABRQDQS-SFHVURJKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.56, ALogP 4.55, HBA 6, HBD 2, PSA 93.25, QED 0.37
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: CZQQVTYVWZUYCX-ZXYZSCNASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Binding affinity to mouse MC3R expressed in HEK293 cells assessed as inhibition constant by schild plot analysis
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 842.74, ALogP 0.39, HBA 7, HBD 10, PSA 276.51, QED 0.03
Compound (SMILES): COc1ccc(-c2cc(CC3CCOCC3)nc(N3CCNCC3)c2)cc1
InChIKey: JZTJDKUPEDCVKO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 367.49, ALogP 3.14, HBA 5, HBD 1, PSA 46.62, QED 0.88
Compound (SMILES): CC(C)OC(=O)[C@@H](Cc1ncccn1)OC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: UMUQEMHROZVOTF-LJQANCHMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Reversible inhibition of CYP2D6 in human liver microsomes in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.49, ALogP 3.57, HBA 6, HBD 1, PSA 90.41, QED 0.73
Compound (SMILES): CC(C)[C@H]1CCCN1c1cc(-c2ccccc2O)nnc1N
InChIKey: FQZVWWGALUEODH-CQSZACIVSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXR beta (unknown origin) by cellular reporter assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 298.39, ALogP 3.06, HBA 5, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): COc1cccc2c3c(oc12)CN(CCCCOc1ccc2c(c1)NC(=O)CC2)CC3
InChIKey: UCGXXGOWEGSYJJ-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 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 420.51, ALogP 4.54, HBA 5, HBD 1, PSA 63.94, QED 0.57
Compound (SMILES): CCN1CCN(CCCOc2cc3nccc(Oc4c(F)cc(NC(=O)NN5C(=O)CSC5c5ccc(F)cc5F)cc4F)c3cc2OC)CC1
InChIKey: CTSDMCNSBRVZGJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin) by kinome scan assay
Measurement: IC50 = 109.6 nM (pChEMBL 6.960000038146973)
Descriptors: MW 728.77, ALogP 6.31, HBA 9, HBD 2, PSA 108.5, QED 0.13
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)[C@@H](O)[C@@H]1F
InChIKey: AQBBPTRNEDUTLL-DDFXLWFNSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition Enzyme In Vitro Assay: For measurements of soluble CD73 enzyme activity, recombinant CD73 was obtained from R&D Systems, Cat. No. 5795-EN-010. Serial dilutions of test compounds were incubated with recombinant CD73 and AMP in reaction buffer (25 mM Tris HCl pH7.5, 5 mM MgCl2, 50 mM NaCl, 0.25 mM DTT, 0.005% Triton X-100). The final reaction volume was 25 μL and the final concentrations of recombinant CD73 and AMP were 0.5 nM and 50 μM, respectively. Reactions were allowed to proceed for 30 minutes at room temperature before the addition of 100 μL Malachite Green (Cell Signaling Technology, Cat. No. 12776). After 5 minutes at room temperature, absorbance at 630 nm was determined on a microplate spectrophotometer.
Measurement: IC50 = 2557 nM (pChEMBL 5.590000152587891)
Descriptors: MW 495.85, ALogP 0.83, HBA 10, HBD 4, PSA 182.91, QED 0.26
Compound (SMILES): Cn1ncc2cc(/C=C3\N=C(NC4CCCCCC4)NC3=O)ccc21
InChIKey: PPQSZAVBAJMLRF-WJDWOHSUSA-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 337.43, ALogP 2.71, HBA 5, HBD 2, PSA 71.31, QED 0.65
Compound (SMILES): CS(=O)(=O)NC12CC3CC(CC(NC4=N/C(=C\c5ccc6ncsc6c5)C(=O)N4)(C3)C1)C2
InChIKey: QXFBTYPBHYOEMX-ZWSORDCHSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 471.61, ALogP 2.35, HBA 7, HBD 3, PSA 112.55, QED 0.59
Compound (SMILES): O=C(Cn1cc(C(=O)C(F)(F)F)c2cc(Br)ccc21)NC1CCCCCC1
InChIKey: LJWGWJLCHFYATI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH in IFNgamma induced human HAP1 cells assessed as reduction in kynurenine production
Measurement: IC50 = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 445.28, ALogP 4.99, HBA 3, HBD 1, PSA 51.1, QED 0.53
Compound (SMILES): COc1ccccc1Nc1cc(Nc2ccccn2)ncc1C(N)=O
InChIKey: VEOVUUQKOGPBHF-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human blood assessed as reduction of IL-2 stimulated STAT phosphorylation preincubated for 30 mins followed by IL-2 stimulation and measured after 15 mins by flow cytometry method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 335.37, ALogP 3.07, HBA 6, HBD 3, PSA 102.16, QED 0.64
Compound (SMILES): O=C1NC(Nc2cccc(OC(F)F)c2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: IRBWROIEALHOPH-NSIKDUERSA-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 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 386.38, ALogP 3.84, HBA 6, HBD 2, PSA 75.61, QED 0.67
Compound (SMILES): CCOC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: BDMXFIMYKGLQAL-MEFZMRIGSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 372.49, ALogP 3.16, HBA 6, HBD 2, PSA 75.61, QED 0.73
Compound (SMILES): Cc1nc2c(c(C)c1O)/C(=C/c1ccc3ccccc3n1)C(=O)N2
InChIKey: CSKXBCHNPARCGH-ZROIWOOFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using MEK1 as substrate incubated for 40 mins by gamma33P-ATP based scintillation counter analysis
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 317.35, ALogP 3.44, HBA 4, HBD 2, PSA 75.11, QED 0.67
Compound (SMILES): COCc1ccnc(OCc2cn(-c3ccc(F)c(OC(F)F)c3)nn2)n1
InChIKey: BZQOGTTUTCCEIL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.31, ALogP 2.52, HBA 8, HBD 0, PSA 84.18, QED 0.59
Compound (SMILES): COc1ccc(Cc2nnc(N3CCN(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)c3ccccc23)cc1
InChIKey: JJPAZEYTVSKMAD-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 = 5514 nM (pChEMBL 5.260000228881836)
Descriptors: MW 555.99, ALogP 6.26, HBA 5, HBD 1, PSA 70.59, QED 0.31
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=S)N[C@@H]2CCN(c3ccccn3)C2)c1
InChIKey: UCSMZVJPTHKUHN-CYBMUJFWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in SH-SY5Y cells measured for 25 mins in presence of capsaicin by fluorescence based microplate reader analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.5, ALogP 1.29, HBA 5, HBD 3, PSA 100.35, QED 0.69
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N1)C(=O)O
InChIKey: QSZLRCIREBTJEI-IABCPXIESA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha6/alpha3beta4 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 3410.88
Compound (SMILES): COC(=O)Cc1ccc(Nc2cc(Nc3ccccc3Cl)c(C(N)=O)cn2)nc1
InChIKey: VALKBDVUFHAEMQ-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/3-mediated STAT5 phosphorylation in human whole blood incubated for 30 mins followed by IL-2 addition measured after 15 mins by flow cytometry
Measurement: IC50 = 7854 nM (pChEMBL 5.110000133514404)
Descriptors: MW 411.85, ALogP 3.43, HBA 7, HBD 3, PSA 119.23, QED 0.51
Compound (SMILES): O=C1NC(Nc2ncccn2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: NLNMWQUTXDGLJU-WDZFZDKYSA-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 322.35, ALogP 2.03, HBA 7, HBD 2, PSA 92.16, QED 0.7
Compound (SMILES): Nc1ccc2cc(OCCOCCn3cc(COc4ccc5nc(N)ccc5c4)nn3)ccc2n1
InChIKey: KSINOUZCQBUXCJ-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Binding affinity to His-tagged human p47phox (151 to 386 residues) expressed in Escherichia coli BL21 (DE3) pLysS assessed as kinetics dissociation constant by SPR analysis
Measurement: Kd = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 471.52, ALogP 3.21, HBA 10, HBD 2, PSA 136.22, QED 0.29
Compound (SMILES): C=CC(=O)Nc1ccc(-c2nc(Nc3cc(C)[nH]n3)c3ccc(N4CCN(C)CC4)cc3n2)cc1
InChIKey: VXYSKFCQDLEGDW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant human Aurora A (1 to 403 residues) expressed in Escherichia coli using STK-substrate 2-biotin as substrate incubated for 40 mins in presence of 2.4uM ATP by HTRF assay
Measurement: IC50 = 2.769 nM (pChEMBL 8.5600004196167)
Descriptors: MW 468.57, ALogP 3.95, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Nc2ccccc2-c2ccc(C(C)C)cc2)CC1
InChIKey: NJUGOZRVZRFICX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at PKA-tagged human dopamine D4 receptor transfected in HEK293T cells expressing (EA)-beta-arrestin and GRK2 assessed as beta-arrestin recruitment incubated for 3 hrs by chemiluminescence based PathHunter assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 486.66, ALogP 5.82, HBA 4, HBD 2, PSA 56.84, QED 0.37
Compound (SMILES): CS(=O)(=O)NCC(Nc1ncc(-c2nnc(C(F)F)o2)cn1)c1ccc(OC(F)(F)F)cc1
InChIKey: RJVSECRBBVXPCQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 incubated for 60 mins by fluorimetry analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 494.4, ALogP 3.07, HBA 9, HBD 2, PSA 132.13, QED 0.43
Compound (SMILES): CNc1cc[n+](CCNC(=O)c2ccn3c(-c4c(C)noc4C)cnc3c2)cc1.[Cl-]
InChIKey: HVVLGXULBVAFRZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Adrenoceptor reporter cell assay (ADRA1A)
Measurement: IC50 = 5516 nM (pChEMBL 5.260000228881836)
Descriptors: MW 391.46, ALogP 2.37, HBA 6, HBD 2, PSA 88.34, QED 0.49
Compound (SMILES): Nc1cc([Se][C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1S(N)(=O)=O
InChIKey: IOUTWIGNKRIKAZ-URYVQPGZSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 2562 nM (pChEMBL 5.590000152587891)
Descriptors: MW 413.31
Compound (SMILES): C[C@@H]1COCCN1c1cc(N2CCOC[C@@H]2C)nc2sc(-c3cscn3)nc12
InChIKey: OQYUEKNIOFLPLT-OLZOCXBDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 417.56, ALogP 3.27, HBA 9, HBD 0, PSA 63.61, QED 0.65
Compound (SMILES): CC(C)Oc1cc(Cl)ccc1CNc1cc(-c2ccccc2OCCCCCCNC(=O)c2ccc(-c3c4ccc(N(C)C)cc4[o+]c4cc(N(C)C)ccc34)c(C(=O)[O-])c2)nc2ncnn12
InChIKey: TZAXVGPREHBRRS-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Competitive total binding affinity to full-length wild-type human brain GPR6 expressed in HEK293A cells using furimazine as substrate at 1 uM measured for 3 hrs in presence of CVN424 by NanoBRET assay
Measurement: IC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 921.5, ALogP 9.56, HBA 12, HBD 2, PSA 160.58, QED 0.04
Compound (SMILES): COc1ccccc1CNC(=O)Cn1c(CCC(=O)O)nc2c(Cl)cccc2c1=O
InChIKey: YLHSFRZHEMHKAF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P45974
Assay: Binding affinity to N-terminal Avi-tagged and C-terminal His6-tagged USP5 (171 to 290 residues) (unknown origin) expressed in Escherichia coli BirA assessed as dissociation constant by SPR analysis
Measurement: Kd = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 429.86, ALogP 2.39, HBA 6, HBD 2, PSA 110.52, QED 0.57
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C[C@@H]2NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC2=O)cc1
InChIKey: FXYDXLJEJBXFBD-DJNSEWAMSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to alpha4beta1 integrin receptor (unknown origin) preincubated for 30 mins followed by 30 mins incubation in fibronectin coated wells by fluorescence based assay
Measurement: IC50 = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 737.81, ALogP 1.27, HBA 8, HBD 9, PSA 261.23, QED 0.17
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2cccc(OCCCCc3ccccc3)c2)SC1=S
InChIKey: POVQLNNVZMUNCT-SILNSSARSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Mixed non-competitive inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21(DE3)pLysS assessed as apparent dissociation constant for ESI complex using L-idose as substrate by secondary plot analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 441.57, ALogP 4.76, HBA 5, HBD 1, PSA 66.84, QED 0.33
Compound (SMILES): C=CC(=O)N(C)c1nc(NC2CCN(C)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1
InChIKey: GHCDVBSKNGUGCK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Inhibition of MLL1 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 482.63, ALogP 3.16, HBA 8, HBD 1, PSA 83.06, QED 0.41
Compound (SMILES): Cc1nc2ccc(/C=C3\N=C(NC4CCCCC4)NC3=O)cc2s1
InChIKey: QQFFZFFKGFYNKB-DHDCSXOGSA-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 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 340.45, ALogP 3.35, HBA 5, HBD 2, PSA 66.38, QED 0.82
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H]([Se]c2ccc(NC(=O)c3ccc(S(N)(=O)=O)cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: JYWGGDIASDQSSD-VJIOPBFVSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 685.57
Compound (SMILES): O=C(NO)c1ccc(COc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1
InChIKey: CKHUIFFTCIFDOH-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of N-terminal GST-tagged human HDAC7 (518 to end residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys(trifluoroacety1)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 391.36, ALogP 0.84, HBA 8, HBD 2, PSA 145.67, QED 0.36
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: ZUADZDBGZDSSAB-ZROIWOOFSA-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 327.38, ALogP 2.55, HBA 5, HBD 2, PSA 71.95, QED 0.65
Compound (SMILES): Cc1cnc(Nc2ccc(CNC(=O)C3CC3)cc2)nc1-c1cnn(C(C)C)c1
InChIKey: BGXJJFPQOWNIAF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) in presence of Mg/ATP mixture by [gamma p33]-ATP based radiometric assay
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 390.49, ALogP 4, HBA 6, HBD 2, PSA 84.73, QED 0.64