lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)n1cc(C2CC2)nn1
InChIKey: ONVKLPZAABEJOY-KAHCWPQKSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 99 nM (pChEMBL 7)
Descriptors: MW 544.66, ALogP 2.19, HBA 7, HBD 3, PSA 143.44, QED 0.36
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]ccc3c1)nn2CCC1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIKey: HYPQZQMSEFAWAU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 signaling in mouse NIH3T3 cells transfected with (CAGA)12-luciferase reporter incubated for 18 hrs in presence of TGF-beta1 by dual-luciferase reporter assay
Measurement: EC50 = 338.6 nM (pChEMBL 6.46999979019165)
Descriptors: MW 519.61, ALogP 4.19, HBA 7, HBD 2, PSA 122.79, QED 0.35
Compound (SMILES): COc1ccc(Nc2nccc(N3CCCn4nc(C#CC(C)(O)c5nccs5)cc43)n2)nc1
InChIKey: QDOJFNDVBHRMMJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase assay
Measurement: IC50 = 7.44 nM (pChEMBL 8.130000114440918)
Descriptors: MW 474.55, ALogP 3.08, HBA 11, HBD 2, PSA 114.11, QED 0.42
Compound (SMILES): Cc1ccc(C(F)(F)F)cc1-c1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)o1
InChIKey: LCKIDHAMUPZCKH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 95250 nM (pChEMBL 4.019999980926514)
Descriptors: MW 442.48, ALogP 5.67, HBA 3, HBD 1, PSA 45.48, QED 0.55
Compound (SMILES): CCn1cc(C(=O)O)c2ccc(N3CCC4(CC3)CC(COCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)cc21
InChIKey: YAVVVIKOYIGEEX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD expressed in HEK293T cotransfected with FXRE-luciferase reporter plasmid by luciferase reporter gene assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 608.57, ALogP 8.41, HBA 6, HBD 1, PSA 80.73, QED 0.21
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)C1CC1
InChIKey: FOXMBDRYPLVXCY-LWSSLDFYSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 492.58, ALogP 0.74, HBA 5, HBD 4, PSA 141.83, QED 0.41
Compound (SMILES): Cn1cc2c(Cl)c(-c3c[nH]c4nc(N5[C@@H]6CC[C@H]5C[C@@H](N)C6)cnc34)ccc2n1
InChIKey: XRNTZAQBJAFMBB-CLLJXQQHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 in human HCC827 cells harboring EGFR del 746 to 750 mutant assessed as inhibition of ERK phosphorylation incubated for 30 mins by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 407.91, ALogP 3.62, HBA 6, HBD 2, PSA 88.65, QED 0.53
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1ccnc(Nc2cc(C#N)ccn2)n1)c1nccs1
InChIKey: XNIVWRCJLLKLSZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase assay
Measurement: IC50 = 6.96 nM (pChEMBL 8.15999984741211)
Descriptors: MW 469.53, ALogP 2.94, HBA 11, HBD 2, PSA 128.67, QED 0.43
Compound (SMILES): O=C(NC[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)c2c[nH]nn2)CN1C(=O)c1c[nH]nn1)C(=O)O)c1c[nH]nn1
InChIKey: LFOMVPSUFXNQKT-MKCWBWRRSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Displacement of [177Lu]LU-PSMA-617 from human recombinant PSMA assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 501.42, ALogP -3.95, HBA 11, HBD 7, PSA 269.62, QED 0.15
Compound (SMILES): O=C(CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc4[nH]ncc4n3)CC2)C1=O)NCC(F)(F)F
InChIKey: HLORIUQAGCRNIE-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of GST-tagged recombinant DDR2 (unknown origin) expressed in Escherichia coli BL21 by DiscoverX KINOMEscan assay
Measurement: IC50 = 858 nM (pChEMBL 6.070000171661377)
Descriptors: MW 515.5, ALogP 1.92, HBA 6, HBD 2, PSA 114.53, QED 0.54
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c(C)c2C)cc(OC)c1CN1CC[C@H](N2CCN(C(=O)c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)C(F)(F)C1
InChIKey: SAAOLRQYVVPXIV-OQGPVULJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 738.81, ALogP 3.71, HBA 10, HBD 2, PSA 125.45, QED 0.32
Compound (SMILES): CC(C)c1ccc([C@](O)(c2cccc(-c3noc(CC(C)(C)O)n3)c2)C2(C)CN(C)C2)cc1
InChIKey: AQRXBEVFEGHZFA-MHZLTWQESA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at CCR6 in human whole blood assessed as inhibition of CCL20-stimulated receptor internalization in lymphocytes incubated for 30 mins by flow cytometry
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 449.6, ALogP 4.36, HBA 6, HBD 2, PSA 82.62, QED 0.56
Compound (SMILES): C=CCOC(=O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)[C@@H](C)O)C(N)=O
InChIKey: PHJNXKSTZFMVPX-KAKIVWEBSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium vivax SUB1 catalytic domain
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 727.77, ALogP -3.58, HBA 12, HBD 9, PSA 318.59, QED 0.03
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCCCNc3nc4cc(-c5ccccc5)ccc4o3)ccc12
InChIKey: FXDOKFCATXUFRO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA IX by stopped-flow CO2 hydrase assay
Measurement: Ki = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 454.53, ALogP 6.57, HBA 6, HBD 1, PSA 77.5, QED 0.2
Compound (SMILES): CC(=O)N[C@H]1Cc2cn(nn2)CCCC[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: DQKGGUJIFZQGEB-NDBXHCKUSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of N-terminal 6His-tagged human recombinant TMPRSS2 (106 to 492 residues) using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 695.85, ALogP 0.77, HBA 11, HBD 7, PSA 238.97, QED 0.06
Compound (SMILES): CN1C(=O)/C(=C\c2ccc3[nH]cnc3c2)c2c(Br)cccc21
InChIKey: IIKYNJYLDFCMBI-XFFZJAGNSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of gQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 354.21, ALogP 3.84, HBA 2, HBD 1, PSA 48.99, QED 0.68
Compound (SMILES): Cl.O=C(CN1CCC(Cc2ccccc2)CC1)NCC1(Cc2ccc(Cl)c(Cl)c2)CCN(Cc2ccccc2)CC1
InChIKey: ZLNKYRIEGUKWNR-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]-EYF from monoclonal human NPFF2 receptor expressed in CHO cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 578.63, ALogP 6.89, HBA 3, HBD 1, PSA 35.58, QED 0.28
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1/N=N/c1ccccc1F
InChIKey: KOVMNYOKQJCSAR-QNEJGDQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) preincubated for 30 sec under shaking condition followed by 15 mins incubation at 25 degreeC and measured after 60 mins of substrate addition (compound prepared under dark condition) by ADP-Glo reagent based assay
Measurement: IC50 = 69.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 473.51, ALogP 6.12, HBA 8, HBD 0, PSA 91.08, QED 0.31
Compound (SMILES): Cc1ccc(-c2nc(N3CCN(CCN(C)C)CC3)ncc2-c2ccoc2)cc1.Cl.Cl
InChIKey: KUWGBVTXKFIINL-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Binding affinity to CM5 sensorchip immobilized flag-tagged CARM1 (unknown origin) expressed in HEK293T cells assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 678.5 nM (pChEMBL 6.170000076293945)
Descriptors: MW 391.52, ALogP 3.4, HBA 6, HBD 0, PSA 48.64, QED 0.64
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)C=CS(=O)(=O)O4)ccc2Cl)C[C@H](C)S1
InChIKey: FGJFVGOTDGJXPU-OKILXGFUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 99.4 nM (pChEMBL 7)
Descriptors: MW 529.06, ALogP 3.8, HBA 7, HBD 1, PSA 109.85, QED 0.6
Compound (SMILES): COc1cccc2c(N3CCC(CC(CNC(=O)[C@@H](N)C(C)(C)C)P(=O)(O)O)CC3)ncnc12
InChIKey: VQXQPTPZYXFOQV-OTOKDRCRSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 in HEK293 cells using 2',3'-cGAMP as substrate by AMP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 493.55, ALogP 2.28, HBA 7, HBD 4, PSA 150.9, QED 0.41
Compound (SMILES): CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)c1ccccc1
InChIKey: IDBRLACAIMORGF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 326.4, ALogP 3.25, HBA 3, HBD 2, PSA 69.64, QED 0.61
Compound (SMILES): CC1(C)CC(=O)c2c(n(Cc3ccc(C(=O)NO)cc3)c3ccc(Br)cc23)C1
InChIKey: XJGCDHVARDESCU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of his-tagged human recombinant HDAC1 using fluor de lys-SIRT1 as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 441.33, ALogP 4.73, HBA 4, HBD 2, PSA 71.33, QED 0.46
Compound (SMILES): O=c1c2nn(CCO)cc2c2ccc(Cl)cc2n1-c1cccnc1
InChIKey: PTHDRMQWFSQATJ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A in MTAP-knock out human HCT-116 cells assessed as reduction in PRMT5-mediated symmetrical demethylation of arginine (SDMA) measured after 96 hrs
Measurement: IC50 = 971.7 nM (pChEMBL 6.010000228881836)
Descriptors: MW 340.77, ALogP 2.38, HBA 6, HBD 1, PSA 72.94, QED 0.62
Compound (SMILES): Oc1cccc(N2[C@@H]3CC[C@H]2CN(CC2CC2)C3)c1
InChIKey: FNCZYXOVADVKHE-GASCZTMLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as decrease in cAMP level incubated for 30 mins in presence of forskolin by HitHunter cAMP analysis
Measurement: EC50 = 516.8 nM (pChEMBL 6.289999961853027)
Descriptors: MW 258.37, ALogP 2.46, HBA 3, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): Cc1cc(NS(=O)(=O)Cc2ccccc2)ccc1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIKey: HWDCRORLDSSJAU-QHCPKHFHSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (Q470 to L977 residues) (unknown origin) expressed in Sf9 cells using mini-XBP-1 stem-loop RNA as substrate measured every 2 mins interval for 50 mins by FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 530.65, ALogP 4.75, HBA 8, HBD 3, PSA 118.13, QED 0.28
Compound (SMILES): COC(=O)c1ccc(COc2ccc(C3NCCc4c3[nH]c3ccccc43)cc2OC)c(F)c1
InChIKey: GPVQXUQHUKKGMR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type GST-tagged EGFR catalytic domain (unknown origin) expressed in insect cells using poly(Glu-Tyr) as substrate incubated for 6 mins by ELISA
Measurement: IC50 = 55610 nM (pChEMBL 4.25)
Descriptors: MW 460.51, ALogP 4.92, HBA 5, HBD 2, PSA 72.58, QED 0.4
Compound (SMILES): [O-][n+]1ccc2[nH]nc(C3CC3)c2c1-c1ccc(OC(F)F)cc1
InChIKey: FXJJQFYNTFYNDB-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2a in human HCT116- MTAP null cells assessed as reduction in symmetric dimethyl arginine formation incubated for 48 hrs by Hoechst 33342 staining based fluorescence analysis
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 317.3, ALogP 3.34, HBA 3, HBD 1, PSA 64.85, QED 0.59
Compound (SMILES): CCN1C(=O)N(c2ccc(Cl)cc2)C(=O)C12CCN(CC1CCOCC1)CC2
InChIKey: XZZCHIJXVPFEOW-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Inhibition of EBP in human Mesenchymal stem cells assessed as zymostenol accumulation by GCMS analysis
Measurement: EC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 405.93, ALogP 3.39, HBA 4, HBD 0, PSA 53.09, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)c2cn(CCNS(=O)(=O)c3ccccc3)nn2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: IRQFGEGMIDDQAL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin) by ADP-Glo assay
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 555.62, ALogP 3.41, HBA 10, HBD 3, PSA 156.68, QED 0.23
Compound (SMILES): COCCC(=O)N1CCC(Oc2cccc3c2/C(=C/c2ccc4[nH]cnc4c2)C(=O)N3)CC1
InChIKey: SRLVXCDEMJUVFM-AQTBWJFISA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of gQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 446.51, ALogP 3.46, HBA 5, HBD 2, PSA 96.55, QED 0.57
Compound (SMILES): CN1CCc2c([nH]c3ccccc23)C1c1ccc(NC(=O)c2ccc(F)c(C(F)(F)F)c2)cc1
InChIKey: QZCVJKMQOZDYJT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type GST-tagged EGFR catalytic domain (unknown origin) expressed in insect cells using poly(Glu-Tyr) as substrate incubated for 6 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 467.47, ALogP 6.16, HBA 2, HBD 2, PSA 48.13, QED 0.35
Compound (SMILES): C[C@]1(C(=O)O)C[C@@H]1[C@H](N)C(=O)O.Cl
InChIKey: QWPZQJSGAWBTFK-FYKNKCDXSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Agonist activity at rat mGluR2 receptor expressed in HEK293 cells by IP-1 HTRF assay
Measurement: EC50 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 173.17, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3c3cccc(Cl)c3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: FANAMKFOPOODAH-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin)
Measurement: IC50 = 3049 nM (pChEMBL 5.519999980926514)
Descriptors: MW 807.33, ALogP 8.88, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)NCCO)n(C)n3)n2)c1
InChIKey: KDLATNDSHCULBL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 60 mins in presence of ATP by KinaseGlo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.43, ALogP 1.96, HBA 7, HBD 3, PSA 104.96, QED 0.62
Compound (SMILES): Cc1ncsc1-c1ccc(CNC[C@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCCCCCCOCC(=O)Nc2ccc(C(=O)Nc3ccccc3N)cc2)C(C)(C)C)cc1
InChIKey: XZCRXMQLBGTUFP-GNOPPAGOSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 884.16, ALogP 6.94, HBA 11, HBD 6, PSA 197.24, QED 0.03
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc2sc3ccc(Br)cc3c2c1
InChIKey: IIQBKJBKLUHFEO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (1 to 387 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) using DiFMUP as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 89100 nM (pChEMBL 4.050000190734863)
Descriptors: MW 393.14, ALogP 5.04, HBA 2, HBD 2, PSA 57.53, QED 0.6
Compound (SMILES): Cc1ccc2c(NS(=O)(=O)CCC(F)(F)F)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIKey: UZGZJJYPTHPTIC-IBGZPJMESA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (Q470 to L977 residues) (unknown origin) expressed in Sf9 cells using mini-XBP-1 stem-loop RNA as substrate measured every 2 mins interval for 50 mins by FRET assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 586.64, ALogP 5.65, HBA 8, HBD 3, PSA 118.13, QED 0.23
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ccc(-c2ccc(NC(=O)c3ccc4nccn4c3)cc2)cn1
InChIKey: XWGZXLXHMOZVDZ-XHNVNVPESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132C mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 368.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 566.6, ALogP 5.29, HBA 9, HBD 2, PSA 126.64, QED 0.26
Compound (SMILES): CSC(C)(C)[C@H](NC(C)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: HULHSTHJYZUSHZ-JLLPCOHGSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 540.69, ALogP 1.47, HBA 6, HBD 4, PSA 141.83, QED 0.36
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1cc2c([nH]c3ccccc32)c(-c2cccc([N+](=O)[O-])c2)n1)C(=O)NCc1ccccc1
InChIKey: SJULYGXYEMITLA-SANMLTNESA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 612.09, ALogP 5.29, HBA 6, HBD 5, PSA 165.9, QED 0.03
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCN)cc3)nc3ccccc3c2[nH]1
InChIKey: ZNTUPWYUEKJXBK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 453.63, ALogP 7.02, HBA 4, HBD 3, PSA 79.62, QED 0.18
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCNC(C)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C
InChIKey: JNXNUUACWSQSAU-XSDYURQESA-N
Target: ATPase family AAA domain-containing protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULI0
Assay: Binding affinity to human ATAD2B BRD assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 47800 nM (pChEMBL 4.320000171661377)
Descriptors: MW 2602.01
Compound (SMILES): Cn1cc2c(n1)c(=O)n(-c1cccnc1C(F)(F)F)c1nc(C(F)(F)F)ccc21
InChIKey: BJCFIMLOZAHNGK-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A in MTAP-knock out human HCT-116 cells assessed as reduction in PRMT5-mediated symmetrical demethylation of arginine (SDMA) measured after 96 hrs
Measurement: IC50 = 48.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 413.28, ALogP 3.71, HBA 6, HBD 0, PSA 65.6, QED 0.45
Compound (SMILES): CC(C)(C)n1nnc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)n1
InChIKey: JJYGTGGTFLOUQT-VSKRKVRLSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 48600 nM (pChEMBL 4.309999942779541)
Descriptors: MW 519.61, ALogP 0.81, HBA 8, HBD 3, PSA 156.33, QED 0.4
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc(-c3nnc4n3CCCC4)n2)cc1-n1cnc(C2CC2)n1
InChIKey: KYRWZZKWIFDRTR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Enzyme Activity: Primary reaction buffer solution: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSOTreatment of the Compound:The tested compounds were formulated into a 10 mM stock solution in DMSO, diluted in 3-fold gradient for a total of 10 concentrations, and placed in a 384-well plate (Cyclic Olefin Copolymer LDV Echo®).Kinase Name: ASK1/MAP3K5 (Invitrogen, Carlsbad, Calif.)Type: Recombinant Human Full Length Protein, GST-taggedFinal reaction concentration of the enzyme: 20 nMSubstrate: Myelin basic protein, MBP (Active Motif, Carlsbad, Calif.)Final reaction concentration of the substrate: 20 μMExperimental Procedures:1. The substrate was dissolved in a freshly prepared primary reaction buffer solution,2. The desired coenzyme factor was added to the above substrate solution,3. The kinase was added to the substrate solution and mix gently,4. The solution tested compound in DMSO was added to the kinase reaction solution and incubated at room temperature for 20 minutes.5. The reaction was initiated by adding 33P-ATP (specific activity 10 μCi/μL) to the reaction solution.6. Incubated at room temperature for 2 hours.7. A small portion of the reactants were placed onto the P-81 ion exchange filter paper.8. The filter paper was washed three times with 0.75% phosphate buffer to wash away unbound phosphate, and then dried.9. The radioactivity remaining on the filter paper was determined,10. The data for the kinase activity was expressed as the ratio of the kinase activity remaining in the test sample to the kinase activity in the vehicle (DMSO).
Measurement: IC50 = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 458.5, ALogP 3.83, HBA 8, HBD 1, PSA 103.41, QED 0.49
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)N[C@H]4CCCC[C@H]4N)n(C)n3)n2)c1
InChIKey: DEYILQIXALFSOO-MSOLQXFVSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 60 mins in presence of ATP by KinaseGlo assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 419.53, ALogP 3.24, HBA 7, HBD 3, PSA 110.75, QED 0.59
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3CCC4(CC3)CC(OCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)sc2c1
InChIKey: OOHDWKKNOOESLB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD expressed in HEK293T cotransfected with FXRE-luciferase reporter plasmid by luciferase reporter gene assay
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 602.52, ALogP 7.94, HBA 7, HBD 1, PSA 88.69, QED 0.23
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)c2cccc(-n3cnc(C4CC4)c3)c2)n1
InChIKey: JFRSLEBBTJAYKT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 in HEK293 cells
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 413.49, ALogP 4.24, HBA 7, HBD 1, PSA 90.52, QED 0.51
Compound (SMILES): CN1CCN(c2ccc(C(=O)NNCC3CC3)cc2)CC1
InChIKey: UGTDAKPEBJTLJD-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 measured after 30 mins incubation by HDAC-Glo I/II assay
Measurement: IC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 288.4, ALogP 1.08, HBA 4, HBD 2, PSA 47.61, QED 0.8
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(I)cc1)C(N)=O)C(C)(C)C
InChIKey: CGEAGDBGAMYYPK-ZJPYXAASSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 558.42, ALogP 0.32, HBA 5, HBD 4, PSA 141.83, QED 0.36
Compound (SMILES): CNCCCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CCCCNC(C)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCNC(C)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C
InChIKey: FAKMTOWLWGIHLW-JAKOJGBYSA-N
Target: ATPase family AAA domain-containing protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULI0
Assay: Binding affinity to human ATAD2B BRD assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 48200 nM (pChEMBL 4.320000171661377)
Descriptors: MW 2574
Compound (SMILES): COc1ccc(C(=O)Nc2nc3ccccc3s2)c(NS(=O)(=O)c2cccnc2)c1
InChIKey: LLXNMESIEUPFSL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of N-terminal His6 tagged USP8 (734 to 1110 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ubiquitin-rhodamine-110 as substrate preincubated with compound for 30 mins followed by substrate addition measured after 30 mins by fluorometric assay
Measurement: IC50 = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 440.51, ALogP 3.75, HBA 7, HBD 2, PSA 110.28, QED 0.47
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1ncc2c(n1)N(CCCN1CCN(C(=O)C=C)CC1)C(=O)N(c1cc(OC)cc(OC)c1)C2
InChIKey: ROJGUOQTMJJWMJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 (456 to 765 residues) using preincubated for 30 mins followed by ATP plus poly (4:1 glu, tyr) addition and measured after 30 mins by ADP-Glo reagent based plate reader analysis
Measurement: IC50 = 2579 nM (pChEMBL 5.590000152587891)
Descriptors: MW 626.72, ALogP 4.03, HBA 9, HBD 2, PSA 132.47, QED 0.29
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CCC4(CC3)CC(COCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)cc21
InChIKey: YEJGUCLOUQTBBX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD expressed in HEK293T cotransfected with FXRE-luciferase reporter plasmid by luciferase reporter gene assay
Measurement: EC50 = 67.5 nM (pChEMBL 7.170000076293945)
Descriptors: MW 609.65, ALogP 7.52, HBA 7, HBD 1, PSA 89.96, QED 0.21
Compound (SMILES): CN1C(=O)[C@H](Cc2ccccc2)N(C(=O)COc2ccc(Cl)cc2Cl)CCCOc2ccc(Cl)c(F)c2CN1C#N
InChIKey: COHPZJWIUCBXEW-DEOSSOPVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S using Z-Phe-Arg-AMC as substrate incubated for 60 mins
Measurement: Ki = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 619.91, ALogP 5.74, HBA 6, HBD 0, PSA 86.11, QED 0.34
Compound (SMILES): Cn1cc2c(n1)c(=O)n(-c1cccnc1)c1cc(C3CC3)ccc21
InChIKey: MQFAYBQNHUHNEW-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A in MTAP-knock out human HCT-116 cells assessed as reduction in PRMT5-mediated symmetrical demethylation of arginine (SDMA) measured after 96 hrs
Measurement: IC50 = 850.1 nM (pChEMBL 6.070000171661377)
Descriptors: MW 316.36, ALogP 3.15, HBA 5, HBD 0, PSA 52.71, QED 0.57
Compound (SMILES): NCC(=O)NCCCn1nnc(-c2ccccc2)n1
InChIKey: RDHTZDOFBZABLX-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate measured after 30 mins by UV-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.3, ALogP -0.19, HBA 6, HBD 2, PSA 98.72, QED 0.7
Compound (SMILES): Cl.Cl.NCCCn1c2ccccc2c2c3cn[nH]c3c3c4ccccc4[nH]c3c21
InChIKey: UWNNODKMXLZAMN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM-1 (unknown origin)
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 353.43, ALogP 4.65, HBA 3, HBD 3, PSA 75.42, QED 0.43
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)N[C@@H]4CCCNC4)n(C)n3)n2)c1
InChIKey: SUOCOHZLBGRVQJ-MRXNPFEDSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 60 mins in presence of ATP by KinaseGlo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.51, ALogP 2.72, HBA 7, HBD 3, PSA 96.76, QED 0.6
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)NCCN)n(C)n3)n2)c1
InChIKey: GNMGBKSHAODYOO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 60 mins in presence of ATP by KinaseGlo assay
Measurement: IC50 = 2869 nM (pChEMBL 5.539999961853027)
Descriptors: MW 365.44, ALogP 1.93, HBA 7, HBD 3, PSA 110.75, QED 0.62
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: WQIJZAKGCNFGON-XVVGXHFPSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCIdel mutant (D1129 to G1936 residues with Y1481 to N1843 replaced by 3 x GGGGS linker) expressed in Escherichia coli BL21 (DE3) using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 67608.3 nM (pChEMBL 4.170000076293945)
Descriptors: MW 1690.91
Compound (SMILES): COCC1(COC)CCC(Oc2ccccc2CN(C)CCN)CC1.Cl.Cl
InChIKey: KIYCMWPMIATZSN-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) using histone H3 (21 to 44 residues) and SAM as substrates by AlphaLISA assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 350.5, ALogP 2.68, HBA 5, HBD 1, PSA 56.95, QED 0.7
Compound (SMILES): Cl.O=C(CCc1ccoc1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: QRWXYMDYBFXIBT-HBILRMSKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]Naloxone from mouse MOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 54.52 nM (pChEMBL 7.260000228881836)
Descriptors: MW 448.56, ALogP 2.96, HBA 5, HBD 2, PSA 74.94, QED 0.71
Compound (SMILES): CN(CCO)c1nc(N)c(C(=O)NC(=N)N)nc1-c1ccc(Cl)cc1
InChIKey: NAIDSSBXCHXWEU-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of rat NHE1 expressed in Chinese hamster ovary cells (AP-1) measured after 9 mins by BCECF-AM staining based NH4Cl pre-pulse method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.81, ALogP 0.43, HBA 7, HBD 5, PSA 154.24, QED 0.38
Compound (SMILES): CCCCCc1nc(C(=O)N[C@@H](CCCNC(=N)CCl)C(=O)NCc2ccccc2)cc2c1[nH]c1ccccc12
InChIKey: GBABZCBYODXOKT-SANMLTNESA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 561.13, ALogP 5.45, HBA 4, HBD 5, PSA 122.76, QED 0.06
Compound (SMILES): COc1cc(-n2cnc3ccc(-c4ccc(C)c(N)c4)nc32)cc(OC)c1OC
InChIKey: WAGLVYSVXYGSOH-UHFFFAOYSA-N
Target: Katanin p60 ATPase-containing subunit A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75449
Assay: Binding affinity to N-terminal human Katanin p60 (8 to 229 residues) expressed in Escherichia coli Rosetta (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 1815 nM (pChEMBL 5.739999771118164)
Descriptors: MW 390.44, ALogP 4, HBA 7, HBD 1, PSA 84.42, QED 0.52
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccc(C5CCN(C)CC5)cc4)cc23)cc1OC
InChIKey: RKHAISFGGUNHRV-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Activation of IL-2 in human Jurkat cells incubated for 24 hrs by ELISA
Measurement: EC50 = 11.56 nM (pChEMBL 7.940000057220459)
Descriptors: MW 427.55, ALogP 5.72, HBA 4, HBD 1, PSA 50.38, QED 0.44
Compound (SMILES): Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(NC5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)C5)ccc34)n2)cn1
InChIKey: POZQILOZTPZMDN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by HTRF method
Measurement: IC50 = 42.6 nM (pChEMBL 7.369999885559082)
Descriptors: MW 711.76, ALogP 4.56, HBA 11, HBD 2, PSA 152.92, QED 0.21
Compound (SMILES): Cc1cn(Cc2ccccc2)c(-c2cc(C)c(=O)n(C)c2)n1
InChIKey: YYCZNRHQDHTQQH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 293.37, ALogP 2.91, HBA 4, HBD 0, PSA 39.82, QED 0.74
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)N[C@@H](C)CN4CCC4)n(C)n3)n2)c1
InChIKey: HAUBKMWJXJVTIJ-KRWDZBQOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 60 mins in presence of ATP by KinaseGlo assay
Measurement: IC50 = 822 nM (pChEMBL 6.079999923706055)
Descriptors: MW 419.53, ALogP 3.06, HBA 7, HBD 2, PSA 87.97, QED 0.61
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(N3CCN(C(=O)OCCN4CCOCC4)CC3)ncn2)s1
InChIKey: UVMSVIJGLODSFN-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using Fluorescein-Poly GAT as substrate by TR-FRET analysis
Measurement: IC50 = 7.04 nM (pChEMBL 8.149999618530273)
Descriptors: MW 587.11, ALogP 3.48, HBA 11, HBD 2, PSA 125.05, QED 0.41
Compound (SMILES): c1cc(-c2ccc(Oc3ccc(CN4CCCCC4)nc3)nc2)[nH]n1
InChIKey: AYLUHNPNKNWVIS-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H in human whole blood assessed as calcium ionophore A23187-stimulated LTB4 release preincubated with compound for 4 hrs followed by calcium ionophore A23187 induction and measured after 15 mins by competitive immuno assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 335.41, ALogP 3.64, HBA 5, HBD 1, PSA 66.93, QED 0.77
Compound (SMILES): C[C@H](CCCC1=C(O)CCC1=O)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C
InChIKey: LNEZTQUZHNWNLB-UTQUZDRDSA-N
Target: Nuclear hormone receptor isoform A (SINGLE PROTEIN), Strongyloides stercoralis
UniProt: A0A0K0EQJ4
Assay: Agonist activity at GST-tagged Strongyloides stercoralis DAF-12 LBD incubated for 0.5 hrs in presence of biotinylated SRC1 and SRC2 by Alphascreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.65, ALogP 7.12, HBA 3, HBD 1, PSA 54.37, QED 0.47
Compound (SMILES): COC(=O)c1ccc(CNC(=O)c2cc3cnccc3[nH]2)cc1
InChIKey: YSXTUEZRGJAGSO-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal 6XHis-tagged full length human recombinant HDAC2 (1 to 488 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 309.33, ALogP 2.28, HBA 4, HBD 2, PSA 84.08, QED 0.72
Compound (SMILES): C[C@@H](CN1CCC1)NC(=O)c1cc(-c2ccnc(Nc3cccc(C(F)(F)F)c3)n2)nn1C
InChIKey: NYTCMUCQWMBSST-AWEZNQCLSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Mus musculus
UniProt: P48025
Assay: Inhibition of SYK in mouse BaF3-TEL/SYK cells in absence of IL-3 stimulation
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 459.48, ALogP 3.46, HBA 7, HBD 2, PSA 87.97, QED 0.56
Compound (SMILES): Nc1ncnc2c1ncn2CCOc1ccc(Cl)cc1
InChIKey: NECCVFMLXAOCSZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant NSD2 (942 to 1240 residues) (unknown origin) expressed in Escherichia coli Rossetta (DE3) using H3K36me1 as substrate incubated for 20 mins in presence of SAM by HTRF assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 289.73, ALogP 2.14, HBA 6, HBD 1, PSA 78.85, QED 0.8
Compound (SMILES): CN1C(=O)[C@H](Cc2ccccc2)N(C(=O)COc2ccc(Cl)cc2Cl)CCCOc2ccc(F)cc2CN1C#N
InChIKey: OZCGFUYWRSIHLJ-VWLOTQADSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using Z-Arg-Arg-pNA as substrate incubated for 60 mins
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 585.46, ALogP 5.09, HBA 6, HBD 0, PSA 86.11, QED 0.39
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc3ccccc3n2)n1)C(=O)NCc1ccccc1
InChIKey: GTFLWUJOYDUBAI-LJAQVGFWSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 13210 nM (pChEMBL 4.880000114440918)
Descriptors: MW 618.14, ALogP 5.93, HBA 5, HBD 5, PSA 135.65, QED 0.05
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1ccnc(Nc2ccc3ccccc3n2)n1)c1nccs1
InChIKey: JNSTZMUMGFYZPI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase assay
Measurement: IC50 = 22.06 nM (pChEMBL 7.659999847412109)
Descriptors: MW 494.58, ALogP 4.22, HBA 10, HBD 2, PSA 104.88, QED 0.36
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(=O)c1ccc(-c2c[nH]c(=O)[nH]c2=O)nn1
InChIKey: FROHGSUGHVQCRL-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 (unknown origin) preincubated for 15 mins followed by AMP addition measured after 60 mins by colorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 593.64, ALogP 3, HBA 9, HBD 4, PSA 163.98, QED 0.16
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC(C)(C)C(=O)N3CCN(c4ccc(S(N)(=O)=O)cc4)CC3)cc2Cl)cccc1-c1ccccc1
InChIKey: BRANOWICNVHOQN-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 (unknown origin) preincubated for 15 mins followed by AMP addition measured after 60 mins by colorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 778.38, ALogP 7.21, HBA 8, HBD 2, PSA 137.99, QED 0.13
Compound (SMILES): Cn1ncc2cccc(-n3nc(COC(C)(C)C(=O)O)cc3-c3cccc(OCC(C)(C)C)c3)c21
InChIKey: WCVUPOVEKOKOGB-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: MCT1-Mediated Lactate Transport in BT20 Breast Cancer Cells: MCT1 activity may be measured using BT-20 breast cancer cells that express high native levels of MCT1, but do not express MCT4 and are known to those with skill in the art. Preparation of BCECF loaded cells are as described for Assay 1. Lactate transport assay is as described for Assay 1, except 10 mM L-lactate (rather than 50 mM) is added.
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 476.58, ALogP 5.23, HBA 7, HBD 1, PSA 91.4, QED 0.37
Compound (SMILES): C=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cccc(NC(=O)c4ncc(C5CC5)o4)c3)n2)C1
InChIKey: VBXIMDTVPRQNND-QFIPXVFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) phosphorylation transfected in human NCI-H2073 cells incubated for 2 hrs by HTRF assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 494.56, ALogP 4.69, HBA 7, HBD 1, PSA 106.15, QED 0.37
Compound (SMILES): Cc1nccn1CC1C(=O)c2c(n(Cc3ccc(C(=O)NO)cc3)c3ccccc23)CC1(C)C
InChIKey: GZVWWUFJCWQXJJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of his-tagged human recombinant HDAC1 using fluor de lys-SIRT1 as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 456.55, ALogP 4.39, HBA 6, HBD 2, PSA 89.15, QED 0.34
Compound (SMILES): CNC(=O)c1cc(Br)cc([N+](=O)[O-])c1N[C@@H]1CCCC[C@@H]1NC(=O)c1cc(=O)[nH]c2c(F)cccc12
InChIKey: ORXCZUHKLCGCRZ-MSOLQXFVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to biotinylated SARS-CoV-2 3CLpro assessed as steady state dissociation constant incubated for 100 sec by biolayer interferometry analysis
Measurement: Kd = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 560.38, ALogP 3.85, HBA 6, HBD 4, PSA 146.23, QED 0.27
Compound (SMILES): COc1cc(COc2ccc(C3NCCc4c3[nH]c3ccccc43)cc2OC)ccc1F
InChIKey: PBIKYVSMUPBJID-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type GST-tagged EGFR catalytic domain (unknown origin) expressed in insect cells using poly(Glu-Tyr) as substrate incubated for 6 mins by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.5, ALogP 5.14, HBA 4, HBD 2, PSA 55.51, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: MHHFGMQWVKXUNK-DPJHMGRTSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human CTR expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 2.492 nM (pChEMBL 8.600000381469727)
Descriptors: MW 3978.41
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)O
InChIKey: RIKYEZUQNXEEMO-ZBZKAUHLSA-N
Target: ATPase family AAA domain-containing protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULI0
Assay: Binding affinity to human ATAD2B BRD assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 1275.46
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(Br)cc1)C(N)=O)C(C)(C)C
InChIKey: WRLKFCMDMYFIFL-ZJPYXAASSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 511.42, ALogP 0.47, HBA 5, HBD 4, PSA 141.83, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Cn2nc(-c3ccc4[nH]ccc4c3)c3c(N)ncnc32)C1
InChIKey: BJQXBNWZZSOJFW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 signaling in mouse NIH3T3 cells transfected with (CAGA)12-luciferase reporter incubated for 18 hrs in presence of TGF-beta1 by dual-luciferase reporter assay
Measurement: EC50 = 362.6 nM (pChEMBL 6.440000057220459)
Descriptors: MW 433.52, ALogP 3.81, HBA 7, HBD 2, PSA 114.95, QED 0.51
Compound (SMILES): CCOc1cccc2cc(/C(C)=N/Nc3nc(-c4cc5cccc(OC)c5oc4=O)cs3)c(=O)oc12
InChIKey: XNWVIUHTVGWXHD-CCVNUDIWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 6 hrs by phenol red staining based stopped flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 503.54, ALogP 5.27, HBA 10, HBD 1, PSA 116.16, QED 0.18
Compound (SMILES): Cc1cc(-c2nc(Cl)cn2C[C@H]2CCCOC2)cn(C)c1=O
InChIKey: SEFRGMQIASRIPQ-GFCCVEGCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 321.81, ALogP 2.64, HBA 5, HBD 0, PSA 49.05, QED 0.87