lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(OCc2nc(N)nc(NCCc3ccccc3)n2)cc(N2CCCC2=O)c1
InChIKey: VDEBVCJTQUJQJZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.5, ALogP 3.12, HBA 7, HBD 2, PSA 106.26, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(C(=O)N3CCC(Oc4cc(F)cc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)cc1.Cl.Cl
InChIKey: RVQICFTWLVQMGD-ATQCJDTDSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 600.78, ALogP 5.62, HBA 6, HBD 2, PSA 66.07, QED 0.37
Compound (SMILES): Cc1noc2c1-c1ccccc1C(c1ccccc1)=N[C@H]2CC(N)=O
InChIKey: XPBRGZLSBRYNAP-INIZCTEOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 in human MV4-11 cells assessed as reduction of MYC RNA expression after 4 hrs by PCR analysis
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 331.38, ALogP 3.42, HBA 4, HBD 1, PSA 81.48, QED 0.8
Compound (SMILES): NC[C@H]1O[C@@H](O[C@@H](C#Cc2ccc(C(=O)Nc3ccccc3)cc2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIKey: HZHWRPQKKFTGPO-GUUNXTRESA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of Staphylococcus aureus MraY using UDP-MurNAc-dansylpentapeptide as substrate incubated for 3 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 594.58, ALogP -1.75, HBA 12, HBD 7, PSA 218.59, QED 0.15
Compound (SMILES): N#Cc1ccc(N2C(=O)c3ccc(C(=O)OCc4cn(-c5ccc(S(N)(=O)=O)cc5)nn4)cc3C2=O)cc1
InChIKey: WNAIWAZVDQQDMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 using 4-nitrophenyl acetate as substrate assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 25.17 nM (pChEMBL 7.599999904632568)
Descriptors: MW 528.51, ALogP 1.94, HBA 10, HBD 1, PSA 178.34, QED 0.29
Compound (SMILES): CCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(C)cc12
InChIKey: HXOQBWYSGHJGAI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 389.54, ALogP 5, HBA 2, HBD 2, PSA 48.13, QED 0.62
Compound (SMILES): COc1ccc(-c2c(C)c(O)c(O)c(C=O)c2COCc2ccccc2)cc1
InChIKey: XFQQWZQVZUHGLB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 378.42, ALogP 4.61, HBA 5, HBD 2, PSA 75.99, QED 0.46
Compound (SMILES): O=C(O)c1ccc(CCc2ccccc2NS(=O)(=O)c2cccc3ccccc23)cc1
InChIKey: NQRJJAZGDUDVEJ-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 431.51, ALogP 5.12, HBA 3, HBD 2, PSA 83.47, QED 0.43
Compound (SMILES): CCCCc1nc2c(N)nc(NCc3cccc(CN)c3)cc2n1Cc1ccccc1
InChIKey: CJXUCPNJWXALSN-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 414.56, ALogP 4.48, HBA 6, HBD 3, PSA 94.78, QED 0.38
Compound (SMILES): CC(=O)c1cc([N+](=O)[O-])c(Sc2cccc(Cl)c2)s1
InChIKey: SKASZNCVMVAYGF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by Ub-PLA2 assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 313.79, ALogP 4.66, HBA 5, HBD 0, PSA 60.21, QED 0.47
Compound (SMILES): O=C(Nc1ccc(/C=C/c2ccc(NC(=O)Oc3ccccc3)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1)Oc1ccccc1.[Na+].[Na+]
InChIKey: VDEWJBLWKZNDQM-YHPRVSEPSA-L
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of RAD51 (unknown origin) assessed as reduction in novel 58/33-dsDNA formation incubated for 1 hr by electrophoresis based DNA strand exchange assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 610.62, ALogP 5.57, HBA 8, HBD 4, PSA 185.4, QED 0.15
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC)cc1OC
InChIKey: HIWQJYAWHHVTCG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 386.5, ALogP 3.28, HBA 7, HBD 2, PSA 99.36, QED 0.48
Compound (SMILES): CCC(C)C(N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(I)nc32)[C@H](O)[C@@H]1O
InChIKey: GBZRPKUAIDSYKA-MTNFPTKESA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Inhibition of Escherichia coli K12 methionyl tRNA synthetase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 585.38, ALogP -1.62, HBA 13, HBD 5, PSA 217.8, QED 0.17
Compound (SMILES): COc1cc(CCOCCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)ccc1O
InChIKey: YSSJHLHLKSOZKJ-XRULBBBTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electrical eel AChE using p-nitrophenyl glycopyranoside as substrate by DTNB-reagent based Ellman's method
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 413.51, ALogP 0.28, HBA 8, HBD 5, PSA 122.85, QED 0.31
Compound (SMILES): Nc1nccc(-n2ncc3cnc(-c4ccc(O)cc4)cc32)n1
InChIKey: MIYHFQGUXXSBLI-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of GST-tagged TTBK1 (1 to 421) (unknown origin) using DNA Topoisomerase 2-alpha-Thr1342 as substrate incubated for 15 mins followed by ATP addition and further incubated for 120 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.31, ALogP 2.17, HBA 7, HBD 2, PSA 102.74, QED 0.59
Compound (SMILES): Fc1ccc([C@H]2c3ccccc3CCN2C2=NC[C@@H]([C@H]3CCNC3)O2)cc1
InChIKey: ZNHLSEAWMMUMJY-YYWHXJBOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 365.45, ALogP 3.14, HBA 4, HBD 1, PSA 36.86, QED 0.89
Compound (SMILES): CCc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)O
InChIKey: HRDNOJGUHXSWRB-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of FABP4 (unknown origin) assessed as inhibition constant
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 311.77, ALogP 4.82, HBA 2, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CC1CCN(C)CC1
InChIKey: GGRDLKCDMKHDEZ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 552.76, ALogP 4.38, HBA 8, HBD 2, PSA 113.68, QED 0.25
Compound (SMILES): CCc1ccc(NC(=O)Cn2cc(COc3ccc(C4Nc5ccccc5C(=O)N4Nc4ccccc4)cc3)nn2)cc1
InChIKey: TVEIVTCWXIHVCN-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl glucopyranoside as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by spectrophotometer assay
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 573.66, ALogP 5.65, HBA 8, HBD 3, PSA 113.41, QED 0.2
Compound (SMILES): CCc1c(C(=O)NCCc2ccccc2)[nH]c2ccc(C)cc12
InChIKey: HAFBFLQYRSRGDY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 306.41, ALogP 4.01, HBA 1, HBD 2, PSA 44.89, QED 0.73
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3ccc(OC)c(C(C)(C)C)c3)c2C)c1
InChIKey: IXKSXJLCKRAMHF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 424.5, ALogP 4.15, HBA 7, HBD 1, PSA 87.5, QED 0.64
Compound (SMILES): CCC[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(O)CC[C@@H]23)[C@@]2(C)CCCC=C12
InChIKey: QPWLPAJYJGUKSR-COJIAERBSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 13995.87 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.53, ALogP 5.73, HBA 1, HBD 1, PSA 20.23, QED 0.65
Compound (SMILES): COc1ccc(C(=O)n2nc(-c3ccncc3)nc2N)cc1
InChIKey: NLVYVYNKLKWGMW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) infected in insect sf9 cells incubated for 1 hrs in presence of ATP
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 295.3, ALogP 1.62, HBA 7, HBD 1, PSA 95.92, QED 0.79
Compound (SMILES): O=C1C(Nc2cccc(OC(F)(F)F)c2)CCN1c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1
InChIKey: BFMOUERLZRRSFP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 480.45, ALogP 4.71, HBA 5, HBD 2, PSA 87.32, QED 0.43
Compound (SMILES): NCc1ccc(Cn2c(C3CC3)cc3cc(C(N)=O)cnc32)cc1
InChIKey: KOGLRFYGFVSIJO-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A873
Assay: Inhibition of Escherichia coli TrmD
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 320.4, ALogP 2.52, HBA 4, HBD 2, PSA 86.93, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nn[nH]n3)cc3c2O[C@@H](C)CCC[C@H]3c2ccccc2)cc1
InChIKey: ODOVFZUVHHIXGV-NVQXNPDNSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) expressed in human HeLa cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 544.66, ALogP 7.57, HBA 5, HBD 3, PSA 104.82, QED 0.21
Compound (SMILES): OC[C@H]1O[C@@H](OCCN2CN(Cc3ccccc3)c3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: YRAXQDBZLUSJNH-QMCAAQAGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Binding affinity to horse serum BuChE using ATCh-iodide as substrate by ellman's method
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 416.47, ALogP 0.29, HBA 8, HBD 4, PSA 105.86, QED 0.51
Compound (SMILES): CC(Nc1ccn2ncc(C(=O)NC3CCOCC3)c2n1)c1cccc(F)c1
InChIKey: LIBXJXGRPGLMNF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRAK (unknown origin) incubated for 30 mins by caliper mobility shift assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 383.43, ALogP 2.95, HBA 6, HBD 2, PSA 80.55, QED 0.71
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3ccc(N4CCC(N(C)C)CC4)cn3)ncc2F)s1
InChIKey: NAGFLZVMWVHHLW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) assessed as inhibition constant using 32P-ATP as substrate preincubated for 20 mins followed by substrate addition and measured after 2 hrs by radioactive analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 442.57, ALogP 3.76, HBA 9, HBD 2, PSA 82.1, QED 0.6
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)c1cnc2ccc(NCc3cccc(F)c3)nn12
InChIKey: KKADWKPKWWVYNH-WKILWMFISA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRAK (unknown origin) incubated for 30 mins by caliper mobility shift assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 383.43, ALogP 2.51, HBA 6, HBD 3, PSA 91.55, QED 0.63
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: ZIJGUWNTLOYDSF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 372.94, ALogP 4.51, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): CSc1ccc2c(c1)NC(=O)C(F)(F)C2=O
InChIKey: DWDPTWNRDSEZQH-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 243.23, ALogP 2.18, HBA 3, HBD 1, PSA 46.17, QED 0.61
Compound (SMILES): C/C=C1\CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C4=NN(c5ccccc5)[C@H](c5ccccc5)[C@H]4C[C@@H]32)C1
InChIKey: ATHIPXCJRKZXGK-QYJRBKFISA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 3341.95 nM (pChEMBL 5.480000019073486)
Descriptors: MW 478.72, ALogP 8.82, HBA 2, HBD 0, PSA 15.6, QED 0.39
Compound (SMILES): Cc1cc(-c2cn(CC(=O)Nc3ccncc3Cl)c3ncn(C)c(=O)c23)cc(C#N)c1O
InChIKey: RLPILOIIKFLBFA-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Displacement of labelled SMRT peptide from BCL6 BTB domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 448.87, ALogP 2.97, HBA 8, HBD 2, PSA 125.83, QED 0.49
Compound (SMILES): Cc1cc(Nc2cc3c(cn2)ncc(=O)n3-c2ccc(N)cc2)ncc1N1C[C@@H](C)N[C@@H](C)C1
InChIKey: OPQJEPUQNPLOCR-CALCHBBNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human wild type FLT3 using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 456.55, ALogP 3, HBA 9, HBD 3, PSA 113.99, QED 0.4
Compound (SMILES): C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4ccccc4F)c3C[C@H]12
InChIKey: TXORJKASDUMNTF-VSUWZMIJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgamma (unknown origin)
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 460.51, ALogP 5.6, HBA 5, HBD 0, PSA 79.53, QED 0.39
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(-c3ccc(F)cc3)n[nH]c2N1
InChIKey: BCAYXGIBSSISIU-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor assessed as inhibition of LPS-induced calcium release
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 315.23, ALogP 2.31, HBA 3, HBD 3, PSA 78.01, QED 0.71
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3[nH]nc(NC(=O)c4ccccc4)c3c2)c1)c1ccccc1
InChIKey: IQTQYWDGDRKZSH-XMMPIXPASA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) assessed as phosphorylation of ULight 4EBP1 peptide substrate measured after 2 hrs by FRET-based LANCE Ultra KinSelect assay
Measurement: IC50 = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 449.51, ALogP 4.96, HBA 5, HBD 3, PSA 105.92, QED 0.33
Compound (SMILES): Cc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)CC(C)C)c3)cc12
InChIKey: CEDLXWRFEZCVEU-INIZCTEOSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin) incubated for 10 mins in presence of ATP
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 324.43, ALogP 3.69, HBA 4, HBD 2, PSA 76.82, QED 0.72
Compound (SMILES): Cc1cc(-c2c3c(nc(C4(CO)CCCC4)c2-c2nnn[nH]2)CCCCC3)ccn1
InChIKey: JDONBBWFRSZVOY-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of human FABP4
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 404.52, ALogP 3.71, HBA 6, HBD 2, PSA 100.47, QED 0.64
Compound (SMILES): NCCNc1cncc(-c2ccc3[nH]nc(NC(=O)c4ccccc4)c3c2)c1
InChIKey: UQZDTKWBNWWIDE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) assessed as phosphorylation of ULight 4EBP1 peptide substrate measured after 2 hrs by FRET-based LANCE Ultra KinSelect assay
Measurement: IC50 = 1556 nM (pChEMBL 5.809999942779541)
Descriptors: MW 372.43, ALogP 3.25, HBA 5, HBD 4, PSA 108.72, QED 0.42
Compound (SMILES): Cc1nc(NS(=O)(=O)c2ccc(Cl)cc2Cl)sc1CC(Cl)(Cl)Cl
InChIKey: WPTXLBULOAYVJZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using steroid as substrate incubated for 20 to 30 mins by microplate fluorimeter analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 454.62, ALogP 5.47, HBA 4, HBD 1, PSA 59.06, QED 0.62
Compound (SMILES): COc1cccc(C2(O)CCN(C(=O)Cc3ccc4ccccc4c3)CC2CN(C)C)c1
InChIKey: WHGHFXSCDZPJEE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H] DAMGO from mouse MOR expressed in CHO cell membrane incubated for 90 mins by scintillation method
Measurement: Ki = 81.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 432.56, ALogP 3.69, HBA 4, HBD 1, PSA 53.01, QED 0.65
Compound (SMILES): CC[C@@H]1C(=O)OC[C@@H]1Cc1c[n+](CCCCCC[N+](C)(C)CC(C)(C)CN2C(=O)c3cccc4cccc(c34)C2=O)cn1C.[Br-].[Br-]
InChIKey: KMUQEAFREKKPCG-XJZDMYKTSA-L
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Partial agonist activity at N-terminal FLAG tagged/C-terminal NanoLuc tagged human muscarinic M1 receptor expressed in HEK293T cells using furimazine as substrate assessed as receptor activation preincubated with substrate for 1 min followed by compound addition and measured for 6 mins 27 sec by NanoBRET assay
Measurement: EC50 = 34673.69 nM (pChEMBL 4.460000038146973)
Descriptors: MW 602.82, ALogP 5.17, HBA 5, HBD 0, PSA 72.49, QED 0.08
Compound (SMILES): COc1cccc(/C=C/C(=O)NC[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)c1
InChIKey: YOLVZOJWYFHBDZ-NCSHYYEOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 529.46, ALogP 4.18, HBA 4, HBD 2, PSA 84.5, QED 0.39
Compound (SMILES): Fc1ccc([C@H]2c3ccccc3CCN2C2=N[C@H](C3(F)CNC3)CO2)cc1
InChIKey: YFWHTUPMKHSVCF-OALUTQOASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 369.42, ALogP 2.84, HBA 4, HBD 1, PSA 36.86, QED 0.88
Compound (SMILES): O=C1N=NC(=O)/C(=C/Nc2ccc(-c3nc4ncccc4[nH]3)cc2)C(=O)N1
InChIKey: YZMKTUUTLUIWJN-DHZHZOJOSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using TMB as substrate by ELISA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 361.32, ALogP 2.15, HBA 6, HBD 3, PSA 141.56, QED 0.48
Compound (SMILES): C#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)N6CCN(c7ccc(Cl)cc7)CC6)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: VHZAOINPJCSYMJ-VZHCALMGSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of caspase 3 in human MDA-MB-231 cells measured after 48 hrs by Plate reader method
Measurement: EC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 711.34, ALogP 8.84, HBA 6, HBD 0, PSA 76.15, QED 0.23
Compound (SMILES): N#CC(c1ccc(OC(F)F)c(OC2CCCC2)c1)c1ccc(Cl)nn1
InChIKey: RPMCETJRBWLDAB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Displacement of [3H]-cAMP from full-length recombinant human PDE4B1 by fluorescence polarisation assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 379.79, ALogP 4.71, HBA 5, HBD 0, PSA 68.03, QED 0.73
Compound (SMILES): O=C(NO)c1ccc(Cn2ncnc2-c2cccs2)cc1
InChIKey: AHVTWWQEZJQXBT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic substrate measured after 30 mins
Measurement: IC50 = 18.25 nM (pChEMBL 7.739999771118164)
Descriptors: MW 300.34, ALogP 2.17, HBA 6, HBD 2, PSA 80.04, QED 0.57
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc2n(c1=O)C[C@@H]1C[C@H]2CN(C(=O)c2ccc3ccccc3c2)C1
InChIKey: QPYKOKWFFLREBN-GCJKJVERSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteosome beta5c subunit using Suc-LLVY-AMC as substrate measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 513, ALogP 5.56, HBA 4, HBD 2, PSA 83.44, QED 0.38
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)CCCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O)C(=O)O
InChIKey: HKXMGJOQFDPXJX-FSEITFBQSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to PSMA in human LNCaP cells after 45 mins in presence of 68Ga-labeled PSMA-10 by gamma counting assay
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 1016.12
Compound (SMILES): O=C(/N=c1\scc(-c2ccc(F)cc2)n1-c1ccccc1)c1cccs1
InChIKey: ZAKGJKWKBNFHGZ-XDOYNYLZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 380.47, ALogP 5.15, HBA 4, HBD 0, PSA 34.36, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O
InChIKey: IMMBYDPVJVGKBP-YWMXUDJCSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Agonist activity at mouse GCGR expressed in CHO cells assessed as increase in cAMP accumulation
Measurement: EC50 = 3.41 nM (pChEMBL 8.470000267028809)
Descriptors: MW 4489.03
Compound (SMILES): CC1=c2c(OCc3nnc(SCC(=O)N4CCN(c5ncccn5)CC4)o3)nn(C)c(=O)c2=C(C)C1c1ccccc1
InChIKey: YIBHJUMHARNOOU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by colorimetric assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 586.68, ALogP 1.11, HBA 12, HBD 0, PSA 132.37, QED 0.28
Compound (SMILES): c1ccc2c(c1)Sc1ccccc1N2CCCN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: NDBYFEUHYQFVNX-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 (DE3) using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 = 2699 nM (pChEMBL 5.570000171661377)
Descriptors: MW 459.62, ALogP 5.23, HBA 6, HBD 0, PSA 28.18, QED 0.5
Compound (SMILES): C[C@@H](O)[C@@H](C)Nc1nc(Nc2ccc([S@](=N)(=O)C3CC3)cc2)ncc1C(F)(F)F
InChIKey: CBARNMHMGRVVLO-SRQXXRKNSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 429.47, ALogP 3.99, HBA 7, HBD 4, PSA 110.99, QED 0.53
Compound (SMILES): CC(=O)OC1[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C2[C@@H]1N=[N+]=[N-]
InChIKey: OXRQFUPVMMYGQZ-UJSKJXFHSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 399.94 nM (pChEMBL 6.400000095367432)
Descriptors: MW 385.46, ALogP 3.92, HBA 5, HBD 0, PSA 109.2, QED 0.31
Compound (SMILES): CN(C)C[C@H]1CN(C(=O)Cc2cc(F)c(F)cc2F)CC[C@]1(O)c1cccc(O)c1
InChIKey: JMDFENKDWRFUQU-AOMKIAJQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H] DAMGO from mouse MOR expressed in CHO cell membrane incubated for 90 mins by scintillation method
Measurement: Ki = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 422.45, ALogP 2.65, HBA 4, HBD 2, PSA 64.01, QED 0.73
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3cnccc3c(N[C@H](CC)C(=O)NCC(F)F)c2C#N)cc1
InChIKey: HWAWXNZKKSJVNR-HSZRJFAPSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 515.56, ALogP 5.81, HBA 6, HBD 2, PSA 99.93, QED 0.28
Compound (SMILES): CCN(CC)c1nc2ccc(C(F)(F)F)cc2c(-c2ccccc2)c1-c1nnn[nH]1
InChIKey: RVTWZFXKPCJMAI-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of FABP4 (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 412.42, ALogP 4.95, HBA 5, HBD 1, PSA 70.59, QED 0.5
Compound (SMILES): Cc1ccc2c(c1)nc(CCc1coc3ccccc3c1=O)n2Cc1cncs1
InChIKey: LRYQEKHDUJKIBO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 401.49, ALogP 4.74, HBA 6, HBD 0, PSA 60.92, QED 0.43
Compound (SMILES): NOCc1ccc(S(N)(=O)=O)cc1
InChIKey: DQGRYZFBJINKGB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as Ki by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 202.24, ALogP -0.28, HBA 4, HBD 2, PSA 95.41, QED 0.66
Compound (SMILES): O=C(CSc1nc2sccc2c(=O)n1-c1ccc(C2CC2)c2ccccc12)NS(=O)(=O)c1cc(F)cc(F)c1
InChIKey: PNBRBIHSEYPSSW-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate incubated for 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 7680 nM (pChEMBL 5.119999885559082)
Descriptors: MW 583.66, ALogP 5.35, HBA 8, HBD 1, PSA 98.13, QED 0.2
Compound (SMILES): Cl.Oc1c(Cl)cc(Cl)c2ccc(/C=C/C3=CCN(Cc4cccc(C(F)(F)F)c4)CC3)nc12
InChIKey: WFDLSUYNEZBEIS-FXRZFVDSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 479.33, ALogP 7.11, HBA 3, HBD 1, PSA 36.36, QED 0.43
Compound (SMILES): C/C(=N\OCc1cc(C)cc(C(=O)O)c1)c1ccc(OCc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)cc1Cl
InChIKey: FAZQIISVFIHGQA-IZYHBKOJSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human Huh-7 cells co-transfected with FXRE-Luc reporter plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 158.3 nM (pChEMBL 6.800000190734863)
Descriptors: MW 615, ALogP 8.3, HBA 7, HBD 1, PSA 103.38, QED 0.13
Compound (SMILES): NC[C@H](c1ccccc1)N1CCc2c(-c3cccnc3)csc2C1=O
InChIKey: XFQSGUURGVJNCH-GOSISDBHSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Displacement of [3H]spermidine trihydrochloride from N-terminal 6his tagged TEV fused human DHPS expressed in Escherichia coli BL21 (DE3) incubated for 120 mins in the presence of 14 uM NAD+ by radiometric assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 349.46, ALogP 3.51, HBA 4, HBD 1, PSA 59.22, QED 0.78
Compound (SMILES): CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[n+]1c[nH]c(CC2COC(=O)C2)c1.O=C[O-].O=C[O-]
InChIKey: NVGQZXVHUJLLJB-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Partial agonist activity at N-terminal FLAG tagged/C-terminal NanoLuc tagged human muscarinic M1 receptor expressed in HEK293T cells using furimazine as substrate assessed as receptor activation preincubated with substrate for 1 min followed by compound addition and measured for 6 mins 27 sec by NanoBRET assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 560.74, ALogP 4.52, HBA 4, HBD 1, PSA 83.35, QED 0.11
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)c2ccco2)cc1
InChIKey: UJLCFLMXSXBJMB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by Lanthascreen TR-FRET competition binding assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 438.55, ALogP 4.97, HBA 4, HBD 1, PSA 79.62, QED 0.62
Compound (SMILES): c1ccc2c(c1)Sc1ccccc1N2CCCN1CCNCC1
InChIKey: YWSUKAVVJWNXMP-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 (DE3) using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 = 1117 nM (pChEMBL 5.949999809265137)
Descriptors: MW 325.48, ALogP 3.58, HBA 4, HBD 1, PSA 18.51, QED 0.93
Compound (SMILES): Cc1c(O)c(O)c(C=O)c(COCc2ccccc2)c1-c1ccccc1OC(F)(F)F
InChIKey: OXTIYIQJNBCUMR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.39, ALogP 5.5, HBA 5, HBD 2, PSA 75.99, QED 0.38
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ncc(NS(C)(=O)=O)nc2N2CCC3(CC2)CC3)n1
InChIKey: QEJRJBGBBKFHPC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in Trichoplusia ni insect cells assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 30 mins followed by ATP addition and further incubated for 15 mins by ADP-Glo reagent based assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 537.67, ALogP 1.95, HBA 9, HBD 3, PSA 163.35, QED 0.48
Compound (SMILES): Cc1ccc2nc(-c3ccc(NS(=O)(=O)Cc4ccc(S(C)(=O)=O)cc4)cc3)sc2c1
InChIKey: KUQBWLURZKFSBL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-fused RORgamma LBD (262 to 507 residues) transfected in HEK293T cell measured after 24 hrs by dual luciferase assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 472.61, ALogP 4.62, HBA 6, HBD 1, PSA 93.2, QED 0.44
Compound (SMILES): Nc1ncc(-c2ccc(O)cc2)c(C2CC2)c1-c1ccc(O)cc1
InChIKey: WKHLBAVHOVNJHA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rho110 as substrate incubated for 1 hrs
Measurement: IC50 = 56600 nM (pChEMBL 4.25)
Descriptors: MW 318.38, ALogP 4.29, HBA 4, HBD 3, PSA 79.37, QED 0.67
Compound (SMILES): CCC(C)C(NC(=O)C(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CNC(C)=O)C(N)=O
InChIKey: MKOVDTPPRNWRIR-PQFYITIMSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC (unknown origin) assessed as inhibition constant by ITC analysis
Measurement: Ki = 44620 nM (pChEMBL 4.349999904632568)
Descriptors: MW 727.82, ALogP -3.61, HBA 10, HBD 10, PSA 327.18, QED 0.05
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCN2CCN(C)CC2)cc1
InChIKey: DMNPBOQSEXIFDT-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 468.65, ALogP 2.89, HBA 8, HBD 2, PSA 96.61, QED 0.36
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2ccccc2F)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccc(Br)cc1
InChIKey: MTEVIWQEJKSARM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 665.48, ALogP 5.78, HBA 8, HBD 2, PSA 142.61, QED 0.19
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N(Cc1ccccc1)C[C@@H]1CNC[C@H]1CN(CC(C)C)S(=O)(=O)c1ccccc1
InChIKey: MQRMHPRUUKDEKO-KYJUHHDHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV1 Protease using Abz-Thr-Ile-Nle-(p-nitro)-Phe-Gln-Arg-NH2 peptide as substrate
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 577.79, ALogP 4.89, HBA 5, HBD 1, PSA 78.95, QED 0.31
Compound (SMILES): COC(=O)/C=C/c1ccc2c(c1)C=C([N+](=O)[O-])C(C(F)(F)F)O2
InChIKey: NEMDGSLVBHUNIB-HWKANZROSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in human 1321N1 cells assessed as inhibition of UDP-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 329.23, ALogP 2.81, HBA 5, HBD 0, PSA 78.67, QED 0.37
Compound (SMILES): Cc1ccc(C#CCOc2ccccc2/C=C/c2cc(=O)c3ccccc3o2)cc1
InChIKey: IPBZNUOMAGRPSV-WUKNDPDISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured upto 7.5 mins by Ellman's method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 392.45, ALogP 5.7, HBA 3, HBD 0, PSA 39.44, QED 0.42
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cccc(C(C)C)c3)c2C)c1
InChIKey: SNSSRBZELQGYGM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 380.45, ALogP 3.97, HBA 6, HBD 1, PSA 78.27, QED 0.7
Compound (SMILES): Cc1c(Nc2nccc3c(CNCCO)ccnc23)cccc1-c1ccc2c(c1)OCCO2
InChIKey: SIUYRQLICWALDJ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 442.52, ALogP 4.2, HBA 7, HBD 3, PSA 88.53, QED 0.37
Compound (SMILES): COc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)C2=O
InChIKey: OEYMPTGVGRACKD-JKSUJKDBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal GST-tagged recombinant full length SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as fluorogenic substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 334.28, ALogP 1.19, HBA 8, HBD 5, PSA 136.68, QED 0.52
Compound (SMILES): CCOC(=O)COc1ccc(CN(CCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)CN2CCCC2)cc1
InChIKey: FDBPCTUBQZEGGT-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 149.6 nM (pChEMBL 6.829999923706055)
Descriptors: MW 602.74, ALogP 3.81, HBA 10, HBD 1, PSA 125.04, QED 0.2
Compound (SMILES): Cc1[nH]c2c(C)cccc2c1C
InChIKey: USKKDNORVCJALM-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AhR (unknown origin)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 159.23, ALogP 3.09, HBA 0, HBD 1, PSA 15.79, QED 0.61
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN(CCO)CCO
InChIKey: RMFOKLPGZXENMC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 590.73, ALogP 3, HBA 10, HBD 3, PSA 147.04, QED 0.17
Compound (SMILES): Cc1c(O)c(O)c(C=O)c(COCc2cccc(F)c2)c1-c1ccc(F)cc1
InChIKey: LYELYRFMMNYILX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 384.38, ALogP 4.88, HBA 4, HBD 2, PSA 66.76, QED 0.47
Compound (SMILES): C#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)N6c7ccccc7CCc7ccccc76)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: AEVKBBQWOLOLFH-BNOJDONBSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of caspase 3 in human MDA-MB-231 cells measured after 48 hrs by Plate reader method
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 709.93, ALogP 10.3, HBA 5, HBD 0, PSA 72.91, QED 0.23
Compound (SMILES): CC(C)(C)c1ccc(Cn2cnc3c(-c4ccc(C(=O)O)cc4)cccc32)cc1
InChIKey: DDDTZVJOFQWFPF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Partial agonist activity at FXR-LBD-GST (unknown origin) by TR-FRET assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 384.48, ALogP 5.75, HBA 3, HBD 1, PSA 55.12, QED 0.49
Compound (SMILES): CC[C@@H](C)[C@H]1C(=O)N(C)[C@@H](Cc2ccc(OCc3ccn(C)n3)cc2)C(=O)N[C@H]([C@H](C)CC)C(=O)O[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC[C@@H](O)N1C2=O
InChIKey: ICZCHEKIZMGPJL-RWHDRLJZSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of KLK7 (unknown origin)
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1023.24
Compound (SMILES): Cc1cc(=O)c2c(OCCO)ncc(Cl)c2n1-c1c(Cl)cccc1Cl
InChIKey: VJWMFGICJZJHAO-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: IonWorks Quattro system: Quattro is controlled using IonWorks v2 software to perform the following steps:a. Add 3.5 ul cells plus 3.5 ul external buffer to wells of Quattro Patch Plateb. Circulate amphotericin B and internal buffer onto cellsc. Apply the following voltage protocol: Pulse 1: 15 mV for 300 milliseconds (ms), followed by Pulse 2: −120 mV for 400 ms, then Pulse 3: −15 mV for 400 ms, and finally Pulse 4: −120 mV to 40 mV over 500 ms (this is a voltage ramp).d. Measure magnitude of inward potassium current at time point between 1200-1220 ms from start of Pulse 1 (i.e. during the voltage ramp phase).e. Add 3.5 ul of diluted compounds (or DMSO) to wells and repeat steps c-d (final compound concentrations are 50 uM to 0.1 uM, for potent compounds 0.5 uM to 0.01 uM and each concentration is tested in quadruplicatei.e. in 4 separate wells).f. The difference between current magnitude pre vs. post-compound gives a measure of GIRK1/4 inhibition.7. Data analysis:IC50 values are calculated by plotting the percentage of current inhibition (normalized to the DMSO-only control) as a function of compound concentration using standard data analysis software.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 399.66, ALogP 4.03, HBA 5, HBD 1, PSA 64.35, QED 0.72
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN(CCC)CCC
InChIKey: SJAWGACGYZYPMN-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 586.78, ALogP 5.84, HBA 8, HBD 1, PSA 106.58, QED 0.16
Compound (SMILES): Cc1cc(N2CCN(C(=O)c3ccccc3F)CC2)nc(N2CCCC2)n1
InChIKey: HTZNARYRBHXBBG-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cell using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate assessed as substrate cleavage by measuring concentration required for maximal response incubated for 5 days by fluorescence based assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 369.44, ALogP 2.49, HBA 5, HBD 0, PSA 52.57, QED 0.83
Compound (SMILES): CC(C)C(Nc1cnnc(-c2c[nH]c3ncc(C#N)cc23)n1)C(=O)NCC(C)(C)C
InChIKey: KOIMKOZFASQDGO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 406.49, ALogP 2.89, HBA 7, HBD 3, PSA 132.27, QED 0.57
Compound (SMILES): Cc1nnc(C[C@H]2C=C(c3ccc(Cl)cc3)c3ccccc3-n3c(C)nnc32)o1
InChIKey: AGYIAWHWIUZNSD-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Time-Resolved Fluorescence Resonance energy Transfer (TR-FRET) Assay: For this purpose, a time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used, which measures the binding between N-terminally His6-tagged BRD4(1) (amino acids 44-168) and a synthetic acetylated histone H4 (Ac-H4) peptide with sequence GRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHGSGSK-biotin. The recombinant BRD4 protein produced in-house according to Filippakopoulos et al., Cell, 2012, 149:214-231 was expressed in E. coli and purified by means of (Ni-NTA) affinity and (Sephadex G-75) size exclusion chromatography. The Ac-H4 peptide can be purchased, for example, from Biosyntan (Berlin, Germany).In the assay, typically 11 different concentrations of each substance (0.1 nM, 0.33 nM, 1.1 nM, 3.8 nM, 13 nM, 44 nM, 0.15 μM, 0.51 μM, 1.7 μM, 5.9 μM and 20 μM) were analysed as duplicates on the same microtitre plate. For this purpose, 100-fold concentrated solutions in DMSO were prepared by serial dilutions (1:3.4) of a 2 mM stock solution into a clear, 384-well microtitre plate (Greiner Bio-One, Frickenhausen, Germany). From this, 50 nl were transferred into a black test plate (Greiner Bio-One, Frickenhausen, Germany). The test was started by the addition of 2 μl of a BRD4 solution of 2.5 times the concentration (final concentration typically 10 to 50 nM in the 5 μl of reaction volume) in aqueous assay buffer [50 mM HEPES pH 7.5, 50 mM sodium chloride (NaCl), 0.25 mM CHAPS and 0.05% bovine serum albumin (BSA)] to the substances in the test plate. This was followed by a 10-minute incubation step at 22° C. for the pre-equilibration of putative complexes between BRD4 and the substances. Subsequently, 3 μl of a solution of 1.67 times the concentration (in assay buffer) consisting of Ac-H4 peptide (83.5 nM) and TR-FRET detection reagents [16.7 nM anti-6His-XL665 and 3.34 nM streptavidin cryptate (both from Cisbio Bioassays, Codolet, France), and 668 mM potassium fluoride (KF)] were added.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 403.87, ALogP 4.69, HBA 6, HBD 0, PSA 69.63, QED 0.5
Compound (SMILES): CCC[C@H]1Nc2ccc3ncc(n3n2)C(=O)NC2(CC2)COc2ccc(F)cc21
InChIKey: DDHPSZCCYBQSCZ-OAHLLOKOSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin)
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 395.44, ALogP 3.48, HBA 6, HBD 2, PSA 80.55, QED 0.69
Compound (SMILES): Fc1cccc(Nc2nc(-c3nc(-c4ccncc4)cs3)cs2)c1
InChIKey: OOFIVIGMUKFXHE-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 7.137 nM (pChEMBL 8.149999618530273)
Descriptors: MW 354.44, ALogP 5.21, HBA 6, HBD 1, PSA 50.7, QED 0.55
Compound (SMILES): COc1cc(N2CCC(N)CC2)ccc1Nc1ncc(C(=O)OC(C)C)c(-c2cn(C)c3ccccc23)n1
InChIKey: BUTQOIKDMKIAMT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using TK-substrate preincubated with enzyme for 30 mins followed by substrate and ATP addition for 25 mins by HTRF assay
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 514.63, ALogP 4.88, HBA 9, HBD 2, PSA 107.53, QED 0.34
Compound (SMILES): COC(C)(C)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: DQROQHBOGHHBRG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminal 6His tagged human HSP90alpha (1 to 223 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 311.38, ALogP 3.43, HBA 3, HBD 1, PSA 49.77, QED 0.94