lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1n[nH]c(N2CCC(N(CCc3ccc(Cl)cc3)CC3CCCO3)CC2)n1
InChIKey: YWLYLZBGUFBPHR-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of full-length C-terminal his-tagged mouse CHIT1 expressed in CHO-K1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N\"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 404.95, ALogP 2.73, HBA 6, HBD 2, PSA 83.3, QED 0.74
Compound (SMILES): COC(C)(C)CC#Cc1c(Cl)c2c(Cl)cc(C(N)=O)nc2n1[C@H]1CCCNC1
InChIKey: GDXMDKRKEIKPLW-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser-112 residue by TR-FRET assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 423.34, ALogP 3.53, HBA 5, HBD 2, PSA 82.17, QED 0.74
Compound (SMILES): CSc1ccc(Oc2ccccc2CNc2nc(N)n[nH]2)cc1
InChIKey: SLQJNOIIBHHXHM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA (unknown origin) using luminogenic substrate incubated for 1 hr by luminescence based assay
Measurement: IC50 = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 327.41, ALogP 3.51, HBA 6, HBD 3, PSA 88.85, QED 0.6
Compound (SMILES): CC(C)C[C@H](OC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIKey: GCAXQXOSZUNUBK-YUMQZZPRSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of N-terminally tagged human recombinant GCP2 (44 to 750 residues) extracellular domain expressed in Drosophila melanogaster S2 cells preincubated for 20 mins followed by [3H]-NAAG addition and measured after 20 mins by liquid scintillation counting assay
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 305.28, ALogP 0.53, HBA 5, HBD 4, PSA 150.23, QED 0.48
Compound (SMILES): N#Cc1ccc(CCC(=O)N2CCC(CC(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)O)CC2)cc1
InChIKey: COYLJBBWZOSFCA-PMERELPUSA-N
Target: Transcriptional coactivator YAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46937
Assay: Inhibition of YAP1 (unknown origin) assessed as disruption in YAP1/OCT4 interaction by ELISA
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 553.66, ALogP 4.51, HBA 5, HBD 2, PSA 119.73, QED 0.34
Compound (SMILES): COc1cc(OC)c(-c2cn3cc(N4CCC(N)CC4)ccc3n2)cc1Cl
InChIKey: PECVNCOAKHYVDA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 51.4 nM (pChEMBL 7.289999961853027)
Descriptors: MW 386.88, ALogP 3.6, HBA 6, HBD 1, PSA 65.02, QED 0.74
Compound (SMILES): C[C@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(c4ccc(NC(=O)c5ccoc5)cc4)CC3)cc2)O1
InChIKey: MNDVFPRSHHSFBE-NSJVFKKDSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 608.52, ALogP 6.83, HBA 7, HBD 1, PSA 76.41, QED 0.24
Compound (SMILES): C=C=C[C@H]1CC[C@@H](c2cc(=O)c3ccc4ccccc4c3o2)CC1
InChIKey: MEXPNMGWMKCEES-WOVMCDHWSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate after 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 68.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 316.4, ALogP 5.56, HBA 2, HBD 0, PSA 30.21, QED 0.46
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2cccc(N)c2)ccc1O
InChIKey: MHKFPJKGRKBFFE-SOFGYWHQSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP as substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 284.31, ALogP 2.63, HBA 4, HBD 3, PSA 84.58, QED 0.59
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cccc(S(C)(=O)=O)c3)c2cc1O[C@H]1CCOC1
InChIKey: GRRFTJKZNQOIJB-PBHICJAKSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 457.55, ALogP 3.69, HBA 8, HBD 1, PSA 99.64, QED 0.57
Compound (SMILES): COc1ccc(-n2c(C(F)F)nnc2N2C[C@@H]3C[C@]3(c3ccc(F)cc3Cl)C2)cn1
InChIKey: XQFHGMGKZMZFTF-YBTHPKLGSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1A receptor expressed in HEK293 cells assessed as decrease in vasopressin-stimulated calcium flux measured after 10 mins by Fluo-4 dye based microplate reader based assay
Measurement: IC50 = 1867 nM (pChEMBL 5.730000019073486)
Descriptors: MW 435.84, ALogP 4.18, HBA 6, HBD 0, PSA 56.07, QED 0.6
Compound (SMILES): COc1ccc(CCNC(=O)N2CCc3cc(OC)c(OC)cc3C2c2ccc(Cl)cc2)cc1OC
InChIKey: XAFDAAABQSORAJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at recombinant rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular calcium accumulation preincubated for 5 mins followed by icilin addition by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: IC50 = 31700 nM (pChEMBL 4.5)
Descriptors: MW 511.02, ALogP 5.27, HBA 5, HBD 1, PSA 69.26, QED 0.45
Compound (SMILES): Fc1cnccc1-c1ccnc2[nH]ccc12
InChIKey: IKSVOVRMDGWNBK-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of recombinant His-tagged MTH1 (unknown origin) expressed in Escherichia coli BL21(DE3) cells using dGTP as substrate incubated for 15 mins by malachite green dye based pyrophosphatase coupled colorimetric assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 213.22, ALogP 2.76, HBA 2, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): Cc1nnc2n1-c1sc(C#CC(C)(C)C)c(Cc3ccccc3)c1COC2
InChIKey: DGSGGVHCJIUDSQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 377.51, ALogP 4.66, HBA 5, HBD 0, PSA 39.94, QED 0.61
Compound (SMILES): COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccc(N(C)C)cc4)n3C)CC2)CC1
InChIKey: RNNAVTSFWMMVQG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from recombinant human D3 receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 534.77, ALogP 5.42, HBA 8, HBD 0, PSA 49.66, QED 0.27
Compound (SMILES): CCCCNc1ncc(F)c(Nc2ccc(OC)c(Cl)c2)n1
InChIKey: MIYGPOVDNBVEMG-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant human C-terminal GST-tagged BCL6 BTB domain C8Q/C67R/C84N triple mutant expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in SMRT/BTB domain interaction incubated for 1 hr by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.79, ALogP 4.23, HBA 5, HBD 2, PSA 59.07, QED 0.75
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc([C@H]4C[C@H]5CC[C@@H](C4)N5)cc3F)sc2n1
InChIKey: MZJGXZMZNQQNAN-BCDXTJNWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 438.57, ALogP 4.3, HBA 5, HBD 3, PSA 80.04, QED 0.55
Compound (SMILES): CCCCCCCOCC12c3ccccc3C(c3ccccc31)C1C(=O)NC(=O)C12
InChIKey: GJAXQWMETRTSDF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB1 receptor expressed in HEK293 cell membranes incubated for 90 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.52, ALogP 4.31, HBA 3, HBD 1, PSA 55.4, QED 0.53
Compound (SMILES): O=C(O)CCCC1Cc2ccc(-c3cc(F)cc(OC(F)F)c3)cc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: XMYKAXWWYDHXAP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled biotinylated RORgammaT LBD (unknown origin) assessed as induction of biotinylated SRC-1 peptide recruitment incubated for 1 hr by dual FRET assay
Measurement: EC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 573.51, ALogP 6.49, HBA 4, HBD 1, PSA 83.91, QED 0.3
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: YEJNACNLAPYFLK-ILSMSWCBSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2632.06
Compound (SMILES): Cc1c(C(=O)N2CCC(C(C)(O)C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: CNYGQWRJIVBBBN-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 438.41, ALogP 1.68, HBA 7, HBD 2, PSA 108.52, QED 0.65
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(C#N)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: RBUPKERUNPUGFN-IBNYQJFYSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1589.76
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4cnccc4OC)cc3s1)CCNC2
InChIKey: SUOFATHPEVOCIR-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.68, ALogP 4.31, HBA 9, HBD 3, PSA 97.4, QED 0.27
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCC(N)C2
InChIKey: DURJOSHBLYXEEO-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 344.47, ALogP 3.19, HBA 6, HBD 2, PSA 80.9, QED 0.75
Compound (SMILES): CC(C)c1ccc(NC(=O)CCCOc2ccccc2)nc1
InChIKey: IWMYACUVWAAPHX-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 298.39, ALogP 4, HBA 3, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): CCn1c2ccccc2c2cc(-c3nc4c(C)c(C(=O)O)ccc4n3CCOC)ccc21
InChIKey: UYIJGNNZVACBMR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4R assessed as inhibition of agonist-induced cAMP production by fluorescent cAMP tracer cAMP-d2 based FRET assay
Measurement: IC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 427.5, ALogP 5.48, HBA 5, HBD 1, PSA 69.28, QED 0.39
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)N/N=C2\CCc3c(Cl)ccc(O)c32)cc1
InChIKey: DHVBZXXBEJHGQR-OQKWZONESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.93, ALogP 3.16, HBA 5, HBD 2, PSA 99.07, QED 0.68
Compound (SMILES): CCCCCCC(=O)N1CCc2c(c(-c3ccc(C(C)(C)C(=O)O)cc3)nn2C)C1
InChIKey: XFBAMRWEUKVTJU-UHFFFAOYSA-N
Target: Serine palmitoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15269
Assay: Inhibition of human SPT1 expressed in microsomes of HEK293 cells incubated for 1hr by LC/MS analysis
Measurement: IC50 = 63.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 411.55, ALogP 4.3, HBA 4, HBD 1, PSA 75.43, QED 0.66
Compound (SMILES): Cc1cc(C)c(Nc2nc(-c3oc(C)nc3C)cs2)c(C)c1
InChIKey: ZFFNCDOHICCJFJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHOK1 cells coexpressing Galpha15 assessed as increase in intracellular calcium flux in presence of mu opioid receptor antagonist naloxone and incubated for 1 hr measured for 90 secs at 1.5 sec interval by FLIPR assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 313.43, ALogP 5.08, HBA 5, HBD 1, PSA 50.95, QED 0.73
Compound (SMILES): Cc1cc(=O)[nH]c(-n2nc(C)c(CCC(=O)N3CCCC3)c2C)n1
InChIKey: JLPGNXKBJPBBSR-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 329.4, ALogP 1.44, HBA 5, HBD 1, PSA 83.88, QED 0.92
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)Oc1ccc2c(c1)C(=O)OCC2
InChIKey: AUWTYPJGEGCHGD-QHHAFSJGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 (107 to 707 residues) expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 326.3, ALogP 2.43, HBA 6, HBD 2, PSA 93.06, QED 0.39
Compound (SMILES): O=C(NCc1ccncc1)Nc1ncc([N+](=O)[O-])s1
InChIKey: ORVDZARYMOTKGB-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) incubated up to 1 hr in presence of fluorescent protein substrate by FRET-based-LC3 cleavage assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 279.28, ALogP 1.77, HBA 6, HBD 2, PSA 110.05, QED 0.65
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)cc1OC
InChIKey: KFGGJIRTCMNVCG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Poly (Glu, Tyr) 4:1 as substrate preincubated with substrate followed by enzyme challenge for 1 hr by ELISA
Measurement: IC50 = 578.8 nM (pChEMBL 6.239999771118164)
Descriptors: MW 388.42, ALogP 4.69, HBA 5, HBD 1, PSA 73.59, QED 0.52
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(F)ccc3s1)C[C@H](C)N[C@H]2C
InChIKey: BGRFOYDBKLQJDW-STQMWFEESA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.62, ALogP 4.32, HBA 7, HBD 3, PSA 75.28, QED 0.43
Compound (SMILES): COCC(=O)N1CCC(O)(c2cc3c(N[C@H](C)c4cccc(C(F)(F)F)c4F)nc(C)nc3cc2OC)CC1
InChIKey: ZHZNZXTXIYITHN-OAHLLOKOSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 550.55, ALogP 4.73, HBA 7, HBD 2, PSA 96.81, QED 0.41
Compound (SMILES): CCN(CCCCNC(=O)c1ccc2ccccc2c1)CC1CC1c1cc(Cl)ccc1OC.Cl
InChIKey: WQFHHKMPQVRCRI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from recombinant human D1 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1981 nM (pChEMBL 5.699999809265137)
Descriptors: MW 465.04, ALogP 6.14, HBA 3, HBD 1, PSA 41.57, QED 0.35
Compound (SMILES): CCCCCCc1ccc(S(=O)(=O)C2C3CCC(N3)C2NCc2ccc3ccccc3c2)cc1
InChIKey: JBMMVEUBYWJFBW-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using fluorescently labeled peptide substrate by fluorescence method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 476.69, ALogP 5.4, HBA 4, HBD 2, PSA 58.2, QED 0.38
Compound (SMILES): CN1CCCC(NC(=O)c2ccncc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1
InChIKey: CZIVVJNETCQZQP-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 491.6, ALogP 4.75, HBA 7, HBD 2, PSA 87.97, QED 0.37
Compound (SMILES): CC(C)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2ccc3[nH]ncc3c2C[C@H]1C
InChIKey: CZDSGCCSLPSVEF-XWHIVXILSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to recombinant human GST-tagged ERalpha LBD expressed in baculovirus-infected insect cells by lantha screen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 389.5, ALogP 4.65, HBA 3, HBD 2, PSA 69.22, QED 0.62
Compound (SMILES): O=C(NCc1ncccc1C(F)(F)F)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: WAUDQGHLPXWPLC-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 7920 nM (pChEMBL 5.099999904632568)
Descriptors: MW 460.49, ALogP 3.7, HBA 6, HBD 3, PSA 95.59, QED 0.35
Compound (SMILES): OCCC#Cc1cncc(OCC2(Cc3cccc(Cl)c3)CCCNC2)c1
InChIKey: FELNQYDJHSITSC-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine-binding protein incubated for 60 mins followed by 3 hrs incubation in dark condition by microbeta counting analysis
Measurement: Ki = 5.57 nM (pChEMBL 8.25)
Descriptors: MW 384.91, ALogP 3.46, HBA 4, HBD 2, PSA 54.38, QED 0.75
Compound (SMILES): C=C(c1ccccc1)[C@@]12CC[C@H](NC(N)=O)[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIKey: XPASWESTQXPXCV-ZEZDXWPOSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Agonist activity at human full length LRH1 transfected in human HeLa cells incubated for 24 hrs by renilla luciferase reporter gene assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 428.62, ALogP 6.96, HBA 1, HBD 2, PSA 55.12, QED 0.42
Compound (SMILES): Cc1ccc(OCc2cc3nc(C(N)=O)cc(-c4ccc(F)cc4)c3s2)cn1
InChIKey: RNTZMCSYNSGBJW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2R expressed in HEK293 cells co-expressing Galpha15 assessed as decrease in glutamate-induced calcium mobilization preincubated for 2.3 mins followed by glutamate addition and measured after 1.7 mins by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 393.44, ALogP 4.48, HBA 5, HBD 1, PSA 78.1, QED 0.54
Compound (SMILES): NC1CCN(C(=O)c2ncc(-c3ccc(S(N)(=O)=O)cc3)o2)CC1
InChIKey: AIYIMYJDUWTUFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins by phenol red staining-based stopped flow CO2 hydrase assay
Measurement: Ki = 61.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 350.4, ALogP 0.55, HBA 6, HBD 2, PSA 132.52, QED 0.83
Compound (SMILES): O=C(c1ccc(F)cc1F)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: HWRHDRGCKDPRNA-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in dopachrome production using L-DOPA as substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 334.34, ALogP 3.06, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): CCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCCCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: ZVJRSYLLANVZIH-RVUFUUETSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 767.15, ALogP 10.18, HBA 5, HBD 3, PSA 121.8, QED 0.09
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1F)c1cccc(-c2ccsc2)c1
InChIKey: MGBWUABPWICTMN-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 376.43, ALogP 3.18, HBA 4, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): Cc1c(C(=O)N2CCC(c3nc(C#N)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: BSKKVIMWYHJVQS-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 434.49, ALogP 1.86, HBA 9, HBD 1, PSA 124.97, QED 0.52
Compound (SMILES): N#Cc1nccc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)n1
InChIKey: PHHWLTQSPHHXHE-KRWDZBQOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 396.4, ALogP 2.8, HBA 6, HBD 0, PSA 85.48, QED 0.8
Compound (SMILES): CCOc1cccc2cc(-c3nnc(NC(=O)c4ccccc4SC)o3)oc12
InChIKey: PVOIJRNALSYQOA-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 395.44, ALogP 4.86, HBA 7, HBD 1, PSA 90.39, QED 0.47
Compound (SMILES): c1ccc(-c2cnn3ccc(NCc4ccncc4)nc23)cc1
InChIKey: QGPJNEUOZUGBQQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant N-Terminal GST-tagged human RET V804M mutant (658 to end residues) incubated for 15 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 301.35, ALogP 3.4, HBA 5, HBD 1, PSA 55.11, QED 0.63
Compound (SMILES): CN(C)CCNc1nc(/C=C/c2ccc(F)cc2)nc2c(Br)cccc12
InChIKey: GTEUFIJEGLFGJN-DHZHZOJOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 415.31, ALogP 4.68, HBA 4, HBD 1, PSA 41.05, QED 0.64
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(NC(=O)c4cccnc4)c3c2)cc1OC
InChIKey: ACBZBWFKUGVGRC-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Binding affinity to wild type DNA-tagged human AAK1 (G25 to L333 residues) expressed in bacterial expression system by quantitative PCR based KINOMEscan assay
Measurement: Kd = 6.73 nM (pChEMBL 8.170000076293945)
Descriptors: MW 374.4, ALogP 3.89, HBA 5, HBD 2, PSA 89.13, QED 0.55
Compound (SMILES): O=C(O)Cc1ccc(Cc2cc(-c3cccc(Cl)c3)nc(C(F)(F)F)c2)cc1
InChIKey: LTSUMTMGJHPGFX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human His6-tagged PDE4B1 UCR1 S133D mutant expressed in baculovirus infected Sf9 insect cells using cAMP as substrate preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by yeast myokinase/pyruvate kinase/lactate dehydrogenase-coupled fluorescence assay
Measurement: IC50 = 2013 nM (pChEMBL 5.699999809265137)
Descriptors: MW 405.8, ALogP 5.64, HBA 2, HBD 1, PSA 50.19, QED 0.6
Compound (SMILES): Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1cn[nH]c1
InChIKey: OQPURSASCJWYEM-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 374.45, ALogP 3.38, HBA 5, HBD 2, PSA 82.08, QED 0.58
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)OCC4(F)COC4)cc3)n(C)c2c1
InChIKey: MMZLYKJRTFLGAK-HXUWFJFHSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 553.01, ALogP 2.66, HBA 8, HBD 2, PSA 123.93, QED 0.39
Compound (SMILES): Cc1ccccc1-c1c(C(OC(C)(C)C)C(=O)O)c(C)nc2cc(-c3ccccc3)nn12
InChIKey: ZCILQFWSKQKBEW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Allosteric inhibition of [3H]-2-tert-butoxy-2-[2-methyl-4-(p-tolyl)-3-quinolyl]acetic acid binding to HIV1 integrase measured after 1 hr under dark condition by microbeta plate reader method
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 429.52, ALogP 5.62, HBA 5, HBD 1, PSA 76.72, QED 0.45
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccccc1F
InChIKey: KZSXXKOXHVIXPZ-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 368.39, ALogP 4.43, HBA 4, HBD 1, PSA 72.2, QED 0.58
Compound (SMILES): Cc1c(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: ZEOBTFZSWSYYJQ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 476.59, ALogP 4.11, HBA 8, HBD 1, PSA 96.77, QED 0.42
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cccc(C(N)=O)c2)c1
InChIKey: UYORQZGOIYHLTG-OAQYLSRUSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 454.53, ALogP 2.3, HBA 5, HBD 4, PSA 141.83, QED 0.12
Compound (SMILES): COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)CCc2ccc(C#N)cc2)CC1
InChIKey: TYGNFZJGTHYYBA-HKBQPEDESA-N
Target: Transcriptional coactivator YAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46937
Assay: Inhibition of YAP1 (unknown origin) assessed as disruption in YAP1/OCT4 interaction by ELISA
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 567.69, ALogP 4.6, HBA 6, HBD 1, PSA 108.73, QED 0.32
Compound (SMILES): CNCC(O)CN1CCc2c(cccc2Oc2ccc(F)c(Cl)c2)C1
InChIKey: NTXVUZREUKEWIS-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin) using histone H3 (21 to 44 residues) as substrate measured after 60 mins in presence of SAM by AlphaLisa assay
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 364.85, ALogP 3.21, HBA 4, HBD 2, PSA 44.73, QED 0.83
Compound (SMILES): CC1CN(C2=N[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3S2)C1
InChIKey: PQTCEDXTCZZYGK-VVULQXIFSA-N
Target: Beta-hexosaminidase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P07686
Assay: Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substrate measured every 60 sec for 45 mins by fluorescence spectrophotometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 274.34, ALogP -1.15, HBA 7, HBD 3, PSA 85.52, QED 0.56
Compound (SMILES): Cc1cc(Nc2ccc3nc(C)cc(N)c3c2)nc(Nc2ccc3nc(C)cc(N)c3c2)n1
InChIKey: CNRRJWSSDCTLTQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 436.52, ALogP 5.15, HBA 8, HBD 4, PSA 127.66, QED 0.3
Compound (SMILES): CC(C)(C)C(F)(F)c1cc(-c2onc([C@@H](CCC(=O)[O-])CC(=O)Nc3ccc(F)cc3Cl)c2C2CC2)no1.[Na+]
InChIKey: VIAJIDGJPWSWAI-UQKRIMTDSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgamma LBD transcriptional activity expressed in CHOK1 cells after 2 days by luciferase reporter gene assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 553.97, ALogP 7.11, HBA 6, HBD 2, PSA 118.46, QED 0.27
Compound (SMILES): O=c1nc(NCC(O)CN2CCN(c3nccc4ccc(F)cc34)CC2)c2cc(F)ccc2o1
InChIKey: NCLUNRIHYLBNFH-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AFI2
Assay: Inhibition of Escherichia coli ATCC 25922 DNA topoisomerase 4 subunit ParC assessed as reduction in decatenation of kinetoplast DNA incubated for 30 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 467.48, ALogP 2.61, HBA 8, HBD 2, PSA 94.73, QED 0.45
Compound (SMILES): CCOC(=O)CCCOc1ccccc1CCc1nc(N)nc(N)c1-c1ccccc1.Cl
InChIKey: ZYWYQIHMYZSOQV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase using dihydrofolate as substrate in presence of NADPH by UV-vis spectrophotometry analysis
Measurement: Ki = 32.43 nM (pChEMBL 7.489999771118164)
Descriptors: MW 420.51, ALogP 3.82, HBA 7, HBD 2, PSA 113.35, QED 0.38
Compound (SMILES): N#Cc1ccc(-c2c(-c3ccc(O)c(O)c3O)n[nH]c2C(F)(F)F)cc1
InChIKey: GJXFIQIBGAJRMR-UHFFFAOYSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Inhibition of C-terminal 6His-tagged wild type human GYS1 using UDPG as substrate in presence of 1 mM G-6-P by 14C-glucose incorporation assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 361.28, ALogP 3.75, HBA 5, HBD 4, PSA 113.16, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(N3CCOCC3)c(Cl)c2=O)cc1
InChIKey: DXYWITXYAOUFRS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of membrane bound human CA 12 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 370.82, ALogP 0.37, HBA 7, HBD 1, PSA 107.52, QED 0.84
Compound (SMILES): COc1cc2c(cc1OC)C(c1cccc(-c3cccc([N+](=O)[O-])c3)n1)=NCC2
InChIKey: OBXZHQGPIAFTNI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at recombinant rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular calcium accumulation preincubated for 5 mins followed by icilin addition by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 389.41, ALogP 4.07, HBA 6, HBD 0, PSA 86.85, QED 0.48
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NCc5ccc(N(C)C(=O)OC(C)(C)C)cc5)C4)cc3n2)cc1Cl
InChIKey: LHXNIEPTNNRUBX-QFIPXVFZSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 592.14, ALogP 6.41, HBA 8, HBD 1, PSA 80.57, QED 0.25
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(c2nc3cc(OS(=O)(=O)c4cccc5cnccc45)ccc3[nH]2)CC1
InChIKey: SDXOUOVUYZNJPR-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 557.59, ALogP 4.81, HBA 8, HBD 1, PSA 148.39, QED 0.18
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(S(=O)(=O)C(C)C)CC4)nc3n2)cc1Cl
InChIKey: UDZZFEHFSUMLJL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 479.99, ALogP 2.93, HBA 8, HBD 0, PSA 89.27, QED 0.54
Compound (SMILES): O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)c2cccc(O)c2)CC1
InChIKey: HUVHDZUSRCGPMV-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA as substrate after 30 mins
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 367.4, ALogP 2.9, HBA 5, HBD 1, PSA 76.07, QED 0.84
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: CFYJJZQYDSCSHT-JWNLATPDSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1514.76
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C3CC3)cc21
InChIKey: XDPJWTKIWJDBAE-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 368.48, ALogP 5.22, HBA 3, HBD 1, PSA 38.05, QED 0.52
Compound (SMILES): Cc1cc(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)cc(C)c1Oc1ccncc1
InChIKey: KUDLEBZUOBVRGB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Displacement of fluorescein labeled ATP probe from full length His/GST-tagged RIPK3 (unknown origin) incubated for 60 mins by HTRF assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 429.45, ALogP 5.03, HBA 5, HBD 1, PSA 73.22, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
InChIKey: GOEYRKAREQKEEQ-ODFXREGESA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of human DKK1 in MC3T3E1/TetON-Wnt1/STF-Luc#5 cells assessed as DKK1 neutralizing activity by Wnt1-induced TCF/LEF luciferase reporter gene assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 4499.97
Compound (SMILES): NCc1ccnnc1
InChIKey: SEQBQXBBDMPPPX-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 109.13, ALogP -0.06, HBA 3, HBD 1, PSA 51.8, QED 0.55
Compound (SMILES): Cc1cc(Nc2ccc(N3CCN(C)CC3)cc2)n2nc(SCc3ccccc3Br)nc2n1
InChIKey: RVKBCWGEFPWVKP-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) using H3K4me2 substrate by amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 20850 nM (pChEMBL 4.679999828338623)
Descriptors: MW 524.49, ALogP 4.98, HBA 8, HBD 1, PSA 61.59, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CN)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: JNMNXIGPNNEOJJ-QCDWAUAGSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF (unknown origin) by intrinsic tryptophan fluorescence assay
Measurement: Kd = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 2162.64
Compound (SMILES): O=C(CCCC/C=C/c1cccc(OCc2ccccc2)c1)N1CCCC1
InChIKey: QKDOASUFSHLOTI-NYYWCZLTSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins HPLC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.5, ALogP 5.46, HBA 2, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): O=C1N[C@@](c2ccc(OCCCC(F)(F)F)cc2F)(C(F)(F)F)CC(c2ncc(C3CC3)s2)=C1n1nn[nH]c1=O
InChIKey: JQJHRZJLIRYDBY-NRFANRHFSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human MGAT2 using 2-oleoylglycerol and oleoyl-coenzyme A as substrate by LC-MS analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 592.5, ALogP 4.51, HBA 8, HBD 2, PSA 114.79, QED 0.29
Compound (SMILES): CC(=O)c1ccc(OCCCN2CCN(C3CCCO3)CC2)cc1
InChIKey: UWBKCAYOFMYVDE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from full length recombinant human H3R expressed in HEK293 cell membranes after 90 mins by beta scintillation counting method
Measurement: Ki = 4889 nM (pChEMBL 5.309999942779541)
Descriptors: MW 332.44, ALogP 2.41, HBA 5, HBD 0, PSA 42.01, QED 0.57
Compound (SMILES): COC(CC(C)C)c1ccc2ccc(-c3ccc(CC(Cc4ccc(C(F)(F)P(=O)(O)O)cc4)(c4ccccc4)n4nnc5ccccc54)cc3)c(P(=O)(O)O)c2n1
InChIKey: ABRZBKRUFDGIHD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human FLAG-tagged PTP1B catalytic domain (1 to 298) expressed in Escherichia coli using fluorescein diphosphate as substrate by fluorescence based method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 826.77, ALogP 8.64, HBA 7, HBD 4, PSA 167.89, QED 0.08
Compound (SMILES): CCOc1cc(/C=C2\S/C(=N/c3ccc(Cl)c(C(=O)O)c3)N(C)C2=O)cc(Cl)c1O
InChIKey: FGKGEXXAYGBGKQ-WPCGGMMTSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARgamma LBD expressed in yeast AH109 cells assessed as reduction in rosiglitazone-stimulated PPARgamma/CBP interaction by measuring alpha galactosidase activity using PNP-alpha-Gal as substrate by alpha-galactosidase based yeast-two hybrid assay
Measurement: IC50 = 7970 nM (pChEMBL 5.099999904632568)
Descriptors: MW 467.33, ALogP 5.03, HBA 6, HBD 2, PSA 99.43, QED 0.6
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N5CCN(S(C)(=O)=O)CC5)cc4)n[nH]c3n2)c1Cl
InChIKey: KBNJUSQLVQXKCQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 605.5, ALogP 4.28, HBA 8, HBD 2, PSA 129.75, QED 0.32
Compound (SMILES): CCS(=O)(=O)N1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OCCCN(C)C)nc3c2)CC1
InChIKey: VGCQYCZXGKZMSV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 536.1, ALogP 3.47, HBA 8, HBD 0, PSA 79.62, QED 0.37
Compound (SMILES): NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(Cl)c(-c4cccc(B(O)O)c4)c3)CC1)CO2
InChIKey: NWTLTCRLFLGMHT-UHFFFAOYSA-N
Target: Tryptase beta-2 (SINGLE PROTEIN), Mus musculus
UniProt: P21845
Assay: Inhibition of mouse MCP6 pre-incubated for 3 hrs before N-tert-butoxycarbonyl-Gln-Ala-Arg-AMC substrate addition and measured every 30 secs for 15 mins by spectrometry
Measurement: IC50 = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 476.77
Compound (SMILES): COc1ccc(Cn2c(NCc3ccco3)nc3ccccc32)cc1F
InChIKey: GJKNVFZNTXRTIE-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QX29
Assay: Inhibition of mouse TRPC5 expressed in Flp-In-T-Rex-HEK293 cells assessed as reduction in rulizole-induced channel current by automated patch clamp method
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 351.38, ALogP 4.44, HBA 5, HBD 1, PSA 52.22, QED 0.56
Compound (SMILES): COc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2)c1
InChIKey: HBFNBIUDWKZWTH-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux pre-incubated for 30 mins before Hoechst 33342 addition and measured for 120 mins by microplate reader analysis
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 382.46, ALogP 4.96, HBA 2, HBD 1, PSA 45.33, QED 0.54
Compound (SMILES): CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO)OC(=O)CCOc3ccc(-c4ccc(S(=O)(=O)N(CC)CC)cc4)cc3C(=O)OCC(C)(C)[C@]1(O)O2
InChIKey: LSEUVCIWBHYLGO-LMQHQRNHSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]PDBu binding to recombinant full length human PKCdelta expressed in baculovirus expression system incubated for 5 mins by scintillation counting method
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 846, ALogP 5.49, HBA 14, HBD 2, PSA 201.5, QED 0.1
Compound (SMILES): COC(=O)c1ccc(OCCCC(=O)Nc2ncc(C)s2)cc1
InChIKey: WXPOOXUDCLNLKR-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 334.4, ALogP 3.04, HBA 6, HBD 1, PSA 77.52, QED 0.62