lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CCCCC(=O)OC(C)(C)C1CCCOC(OC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)C1
InChIKey: IPVWMHMEPCVGRJ-QNGWQDEQSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of human PGAM1 in human MDA-MB-231 cells assessed as decrease in PGAM1 activity incubated for 2 hrs by UV/Vis spectrophotometry
Measurement: EC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 588.7, ALogP 5.82, HBA 7, HBD 2, PSA 115.95, QED 0.12
Compound (SMILES): COc1cc2c(Nc3ccc(Oc4ccccc4)cc3Br)ncnc2cc1OCC1CCN(C)CC1
InChIKey: SHIZLTVGKAGMLF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) expressed in Bac-to-Bac baculovirus expression system measured after 2 hrs by ELISA method
Measurement: IC50 = 952 nM (pChEMBL 6.019999980926514)
Descriptors: MW 549.47, ALogP 6.66, HBA 7, HBD 1, PSA 68.74, QED 0.26
Compound (SMILES): C/C(=N\OCc1cccc(C(=O)O)c1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1Br
InChIKey: RKNDWRNSYJFENG-MHDJOFBISA-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 = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 630.32, ALogP 8.51, HBA 6, HBD 1, PSA 94.15, QED 0.14
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)Nc4cccc(F)c4)cc3)c2cc1C(N)=O
InChIKey: KENSUOAVNPHFAO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type rearranged during transfection kinase (unknown origin) preincubated for 1 hr followed by addition of development agent incubated for 1 hr measured by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.53, ALogP 5, HBA 8, HBD 3, PSA 133.39, QED 0.26
Compound (SMILES): Cc1cc(C)n(C(=O)CCn2nc(C)c(Cl)c2C)n1
InChIKey: IIIZXJBAFDSPMT-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant CYP1A1 (unknown origin) assessed as decrease in EROD activity using 7-ethoxyresorufin as substrate incubated for 15 mins by resorufin dye based spectrofluorimetry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 280.76, ALogP 2.7, HBA 5, HBD 0, PSA 52.71, QED 0.87
Compound (SMILES): CNC(=O)NC(=N)NCCCCCCCCN1CCCc2ccccc2COc2cc(F)ccc2CNC(=N)NC1=O
InChIKey: LZGYSZWZOSSMBA-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human AMCase using 4-methylumbelliferyl-beta-D-N,N',N''-triacetylchitotriose as substrate assessed as substrate hydrolysis by measuring inhibition constant preincubated with compound for 20 mins and measured immediately after substrate addition by fluorescence based assay
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 582.73, ALogP 4.18, HBA 5, HBD 7, PSA 154.46, QED 0.13
Compound (SMILES): Cc1cc(=O)c2c(F)cncc2n1-c1c(Cl)cc(C#CCN2CCOCC2)cc1Cl
InChIKey: CLIYTKDQEKPQQV-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of recombinant human GIRK1/4 channel
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 446.31, ALogP 3.82, HBA 5, HBD 0, PSA 47.36, QED 0.56
Compound (SMILES): C[C@@H]1COCCC1c1cc(=O)n2c(n1)N(Cc1cncc(Cl)c1)[C@H](C(F)(F)F)CC2
InChIKey: VUDQBXXXXNYZES-NJUQUFIOSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of VPS34 (unknown origin)
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 442.87, ALogP 3.77, HBA 6, HBD 0, PSA 60.25, QED 0.72
Compound (SMILES): CC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(O)CC[C@@H]23)[C@@]2(C)CCCC=C12
InChIKey: VTGGNLFKRWMFCH-XOQWRKILSA-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 = 130.02 nM (pChEMBL 6.889999866485596)
Descriptors: MW 302.5, ALogP 5.34, HBA 1, HBD 1, PSA 20.23, QED 0.65
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)CNC(=O)[C@H](C)NC1=O
InChIKey: UWDLUUWWYJBVJD-WIKDVRPQSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of full length recombinant human ADAMTS-4
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 967.05, ALogP -6.41, HBA 17, HBD 15, PSA 440.28, QED 0.09
Compound (SMILES): Cc1csc([C@@]2(CN)[C@@H]3CCN(c4cnc5c(-c6cccc(Cl)c6Cl)n[nH]c5n4)C[C@@H]32)n1
InChIKey: BDJJZYXDJQVPIV-QLEMLULZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 using IRS1 peptide and DiFMUP as substrate incubated for 30 mins followed by DiFMUP addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 486.43, ALogP 4.44, HBA 7, HBD 2, PSA 96.61, QED 0.44
Compound (SMILES): CC(=O)c1ccc(NC(=O)C(CCCNC(=N)NS(=O)(=O)c2c(C)cc(C)cc2C)NC(=O)C2CCC(CN)CC2)cc1
InChIKey: FDGKAXKIEXUYMM-AOYJSYRCSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of plasma kallikrein (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 612.8, ALogP 3.29, HBA 7, HBD 6, PSA 183.34, QED 0.09
Compound (SMILES): C[C@@H]1CN(c2cc(-c3ncn4ccc(-c5cnn(C)c5)cc34)ccn2)C[C@H](C)O1
InChIKey: HLEMMFZZOXPQRS-IYBDPMFKSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST20-tagged human LRRK2 G2019S mutant using LRRKtide peptide preincubated for 15 mins followed by substrate addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 388.48, ALogP 3.41, HBA 7, HBD 0, PSA 60.48, QED 0.54
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(N(C)C)cc3[C@]1(C)CCN2Cc1ccccc1
InChIKey: RWYOXWWPQFYBCZ-MQNAVGNWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane assessed as inhibition constant measured for 150 mins
Measurement: Ki = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 334.51, ALogP 4.48, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc(-n2cccc2)n(-c2ccc(Cl)cc2)n1)C(=O)O
InChIKey: LXVNDOMMRGHLME-KRWDZBQOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat brain membrane CB1 receptor assessed as stimulation of [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 = 5874 nM (pChEMBL 5.230000019073486)
Descriptors: MW 386.84, ALogP 3.16, HBA 5, HBD 2, PSA 89.15, QED 0.68
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCOCCOS(=O)(=O)O)OC(=O)CCCCCCCCCCC
InChIKey: DDRLRCGLYWNFJS-FIRIVFDPSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 727.04, ALogP 6.3, HBA 11, HBD 3, PSA 180.55, QED 0.04
Compound (SMILES): Cc1cnc2c(c1)c(Nc1cnccc1C(=O)O)cn2CCN1CCC(F)(F)CC1
InChIKey: KDYQCOVJKZYFKX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of N-terminal his6-tagged human KDM5B (1 to 769 residues) expressed in sf9 insect cells incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 415.44, ALogP 3.91, HBA 6, HBD 2, PSA 83.28, QED 0.64
Compound (SMILES): CC(C)=CCC[C@H](C)[C@@H]1CC[C@@H](CO)c2c(O)cc(C)cc21
InChIKey: VTNYKHMBLYKWFH-ULQDDVLXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate preincubated for 10 mins followed by substrate addition and measured every 30 sec for 10 mins by microplate photometer analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 302.46, ALogP 5.04, HBA 2, HBD 2, PSA 40.46, QED 0.75
Compound (SMILES): COc1cccc(-n2nnnc2C(F)(F)F)c1[C@H]1CO[C@@]2(C1)OCCN[C@H]2c1ccc(F)cc1
InChIKey: QBYYSIUBCJMHSP-XWRIVVANSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled SP from human NK-1 receptor expressed in CHO cells
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 479.43, ALogP 3.39, HBA 8, HBD 1, PSA 83.32, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: OHTCHFUKVDURAI-MMDZAOKXSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of human somatostatin receptor type 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 621.74, ALogP -0.09, HBA 7, HBD 8, PSA 221.53, QED 0.1
Compound (SMILES): c1ccc(-c2nnc(O[C@H]3C4CCN(CC4)[C@@H]3Cc3cccnc3)s2)cc1
InChIKey: VTNUIOCYBBUEHK-MOPGFXCFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to alpha7 nAChR (unknown origin) assessed as dissociation constant
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 378.5, ALogP 3.68, HBA 6, HBD 0, PSA 51.14, QED 0.68
Compound (SMILES): CCn1nnnc1-c1sc(-c2cccc(F)c2)nc1O
InChIKey: DOPCYQFKFWRLQZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.31, ALogP 2.33, HBA 7, HBD 1, PSA 76.72, QED 0.8
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NC(=S)Nc1ccc(F)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: JJTWXUGJJCQZTD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2 colorimetric enzyme immunoassay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 509.99, ALogP 5.5, HBA 5, HBD 2, PSA 72.36, QED 0.35
Compound (SMILES): C[C@@H](Nc1ncnc2c1cc(NC1CCCCC1)c(=O)n2C)c1cc(N)cc(C(F)(F)F)c1
InChIKey: BDKLQRXAOWKJSQ-CYBMUJFWSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of 6His-tagged SOS1 (unknown origin) mediated GST-tagged KRAS G12D activation preincubated for 15 mins followed by KRAS G12D addition and measured after 30 mins by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 460.5, ALogP 4.85, HBA 7, HBD 3, PSA 97.86, QED 0.47
Compound (SMILES): CC(=O)N1CCN(c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)ncnc3n(C)c2=O)CC1
InChIKey: WTCIHRVYBSRKRZ-CYBMUJFWSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of 6His-tagged SOS1 (unknown origin) mediated GST-tagged KRAS G12D activation preincubated for 15 mins followed by KRAS G12D addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 72.1 nM (pChEMBL 7.139999866485596)
Descriptors: MW 489.5, ALogP 2.77, HBA 8, HBD 2, PSA 109.38, QED 0.54
Compound (SMILES): Cc1cc(OCc2nc(N)nc(NCCc3ccccc3F)n2)cc(N2CCCC2=O)c1
InChIKey: VPICLUBAVYRUNZ-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 436.49, ALogP 3.26, HBA 7, HBD 2, PSA 106.26, QED 0.56
Compound (SMILES): CCN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1
InChIKey: GIOMJPLTUCADCP-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 = 1472 nM (pChEMBL 5.829999923706055)
Descriptors: MW 353.54, ALogP 4.32, HBA 4, HBD 0, PSA 9.72, QED 0.79
Compound (SMILES): Cl.Oc1cccc2ccc(/C=C/C3=CCN(Cc4cccc(Cl)c4)CC3)nc12
InChIKey: WSPMUTFVJDMONU-BXTVWIJMSA-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 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 376.89, ALogP 5.44, HBA 3, HBD 1, PSA 36.36, QED 0.66
Compound (SMILES): CCC/C(C=C(C)C)=C\COc1c2occc2c(C)c2ccc(=O)oc12
InChIKey: OLAUAIDGXDXOCA-CXUHLZMHSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 7170 nM (pChEMBL 5.139999866485596)
Descriptors: MW 352.43, ALogP 5.92, HBA 4, HBD 0, PSA 52.58, QED 0.41
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)n2ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
InChIKey: SSEDNGPCWIKLSZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using TK as substrate incubated for 1 hr in presence of biotin/ATP by HTRF assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 508.6, ALogP 3.18, HBA 10, HBD 1, PSA 101.82, QED 0.4
Compound (SMILES): Cc1n[nH]c2ccc(-c3nc4cnc(N5CCN(C)CC5)cn4c3Nc3ccc(Cl)cc3Cl)cc12
InChIKey: SCDYIHRHTGVVNO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) using C-terminal biotinylated tetra-acetylated histone H4 peptide as substrate incubated for 2.5 hrs by alphascreen assay
Measurement: IC50 = 16040 nM (pChEMBL 4.789999961853027)
Descriptors: MW 507.43, ALogP 5.38, HBA 7, HBD 2, PSA 77.38, QED 0.34
Compound (SMILES): CC(C)OP(=O)(OC(C)C)C(Cc1cc(C(C)(C)C)nc(C(C)(C)C)n1)P(=O)(OC(C)C)OC(C)C
InChIKey: AOAQMTFMESEABI-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Induction of HMGCR degradation in HEK293 cells incubated for 4 hrs by luciferase based assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 548.64, ALogP 8.03, HBA 8, HBD 0, PSA 96.84, QED 0.24
Compound (SMILES): Nc1ncnc2c1Oc1[nH]c(=O)[nH]c(=O)c1C2c1cccs1
InChIKey: OATTZEZLYGKBCC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hrs by colorimetric analysis
Measurement: IC50 = 14940 nM (pChEMBL 4.829999923706055)
Descriptors: MW 315.31, ALogP 0.78, HBA 7, HBD 3, PSA 126.75, QED 0.48
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN1CCOCC1
InChIKey: QZTUTIRJBODVLE-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 586.74, ALogP 3.98, HBA 9, HBD 1, PSA 115.81, QED 0.23
Compound (SMILES): C[C@]12CCC(=O)C=C1C(CCCc1ccccc1)=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: IRWBNXXXIBHLAX-WMBLEVIOSA-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 = 250.03 nM (pChEMBL 6.599999904632568)
Descriptors: MW 402.58, ALogP 6.26, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): Oc1ccc2c(c1)CCc1ccc(cc1)Oc1cc(cc(-c3cc4c(cc3O)CCc3ccc(cc3)Oc3cc(ccc3O)CCc3ccc-4c(O)c3)c1O)CCc1ccc-2c(O)c1
InChIKey: COKMMTSCVUNTGM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta (unknown origin)
Measurement: IC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 846.98, ALogP 12.27, HBA 8, HBD 6, PSA 139.84, QED 0.1
Compound (SMILES): CC(C)N1CCC(c2nnc(-c3nn(C(C)C)c4ccccc34)o2)CC1
InChIKey: HUYJRMFAFYNTRY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Cell-Based Assay: A stable CHO cell line expressing recombinant human 5-HT4 receptor and pCRE-Luc reporter system was used for cell-based assay. The assay offers a non-radioactive based approach to determine binding of a compound to GPCRs. In this specific assay, the level of intracellular cyclic AMP which is modulated by activation or inhibition of the receptor is measured. The recombinant cells harbor luciferase reporter gene under the control of cAMP response element.The above cells were grown in 96 well clear bottom white plates in Hams F12 medium containing 10% fetal bovine serum (FBS). Prior to the addition of compounds or standard agonist, cells were serum starved overnight. Increasing concentrations of test compounds were added in OptiMEM medium to the cells. The incubation was continued at 37° C. in CO2 incubator for 4 hours. Medium was removed and cells were washed with phosphate buffered saline.
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 353.47, ALogP 4.26, HBA 6, HBD 0, PSA 59.98, QED 0.7
Compound (SMILES): CCOC(=O)c1sc2[nH]cn/c(=N\[C@H]3CCN(CC)C3)c2c1C
InChIKey: PLEPSJGJESSGQG-NSHDSACASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2R (unknown origin) assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 334.45, ALogP 2.1, HBA 6, HBD 1, PSA 70.58, QED 0.87
Compound (SMILES): Cc1c(OCc2ccccc2)c(=O)ccn1CCCC(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIKey: MFXYOZAHZZDQMK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 523.66, ALogP 6.36, HBA 6, HBD 1, PSA 73.22, QED 0.23
Compound (SMILES): CN1CCC2(CC1)c1ccccc1N(Cc1ccc(C(=O)NO)cc1)C2c1cccnc1
InChIKey: HPGHZXWUOASGDK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using ZMAL (Z-(Ac)Lys-AMC) as fluorogenic substrate incubated for 120 mins by microplate reader assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 428.54, ALogP 3.93, HBA 5, HBD 2, PSA 68.7, QED 0.49
Compound (SMILES): O=C1NCc2c(Cl)cc3c(-c4ccccc4)c[nH]c3c21
InChIKey: IWKDQQIVXBSVBE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human CLK3
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 282.73, ALogP 3.73, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): CCc1c(C(=O)OC)nc(C)c2[nH]c3cc(OC)c(OC)cc3c12
InChIKey: NHJRHDMRNNOSLV-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Binding affinity to human recombinant GABAA alpha1 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 328.37, ALogP 3.39, HBA 5, HBD 1, PSA 73.44, QED 0.74
Compound (SMILES): CC(C)(O)C#Cc1cc2c(ccn2-c2ccnc(N)n2)c(N2CCOCC2)n1
InChIKey: IEVIJNDAXLTTLR-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 378.44, ALogP 1.36, HBA 8, HBD 2, PSA 102.32, QED 0.65
Compound (SMILES): C=CC(=O)N1CCCCCCn2cc(c3ccccc32)-c2ccnc(n2)Nc2cc1ccc2F
InChIKey: NZQVBVJVPVPNFS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR d746-750/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 455.54, ALogP 6.07, HBA 5, HBD 1, PSA 63.05, QED 0.35
Compound (SMILES): CC1=Cc2cc3nc(C)nc(Nc4ccc5scnc5c4)c3cc2S1(=O)=O
InChIKey: ZHAUDIGYUFJTMA-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Binding affinity to RIPK2 (unknown origin) assessed as dissociation constant by kinomescan assay
Measurement: Kd = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 394.48, ALogP 4.44, HBA 7, HBD 1, PSA 84.84, QED 0.54
Compound (SMILES): COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccc(C)cc1
InChIKey: ZMRYYAYXNFIDRW-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 485.01, ALogP 5.36, HBA 4, HBD 1, PSA 75.71, QED 0.53
Compound (SMILES): Cc1c(Oc2ccc(CN)cc2F)ccc2c1B(O)OC2
InChIKey: ZCITXZXBLWIHHP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of GST-tagged ROCK1 (1 to 535 residues) (unknown origin) using S6-peptide as substrate preincubated for 15 mins followed by 33P-ATP addition and measured after 120 mins by scintillation counter analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 287.1
Compound (SMILES): CN1CCN(CCC(=O)N2CCOc3c2ccc2ncnc(Nc4cccc(C(F)(F)F)c4)c32)CC1
InChIKey: CJCNAOQVJZDCAW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation by Kinase-Glo luminescent assay
Measurement: IC50 = 148.4 nM (pChEMBL 6.829999923706055)
Descriptors: MW 500.53, ALogP 3.76, HBA 7, HBD 1, PSA 73.83, QED 0.57
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(Cc1ccc(F)cc1)CN2CCCCCCC(=O)NO
InChIKey: JSPFCOAAFQTVTM-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 465.57, ALogP 5.7, HBA 5, HBD 2, PSA 78.6, QED 0.23
Compound (SMILES): N#Cc1ccc(CCNC(=O)[C@@H]2CN(C(=O)c3ccc(C(=O)N4C[C@@H](C(=O)NCCc5ccc(C#N)cc5)[C@H](C(=O)NCCc5ccc(C#N)cc5)C4)cc3)C[C@H]2C(=O)NCCc2ccc(C#N)cc2)cc1
InChIKey: SUTZMOWUZNHXPJ-SGGCHTPCSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 961.1, ALogP 3.99, HBA 10, HBD 4, PSA 252.18, QED 0.1
Compound (SMILES): COc1c2c(cc3c1-c1c4c(cc5c1C(C3)NCC5)OCO4)OCO2
InChIKey: VHCNFDYZBLFXEC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 339.35, ALogP 2.56, HBA 6, HBD 1, PSA 58.18, QED 0.86
Compound (SMILES): O=C(NO)c1ccc(Cn2cnc(-c3ccccc3)n2)nc1
InChIKey: YVLUDPFAHVPIBZ-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 = 20.56 nM (pChEMBL 7.690000057220459)
Descriptors: MW 295.3, ALogP 1.51, HBA 6, HBD 2, PSA 92.93, QED 0.56
Compound (SMILES): CCCCOc1ccc2cc(S(=O)(=O)Nc3ccccc3C(=O)O)ccc2c1
InChIKey: KXHKIKKLAPGORW-UHFFFAOYSA-N
Target: MecA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q7DHH4
Assay: Binding affinity to Staphylococcus aureus ATCC 43300 PBP2a
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 399.47, ALogP 4.52, HBA 4, HBD 2, PSA 92.7, QED 0.54
Compound (SMILES): Cc1c(-c2c(F)cc(C(N)=O)c3[nH]c4c(c23)CC[C@H](C(C)(C)O)C4)cccc1N1C(=O)c2cccc(F)c2C(C)C1=O
InChIKey: DLBGFWYDXCHMDX-DJNXLDHESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of human BTK
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 571.62, ALogP 5.69, HBA 4, HBD 3, PSA 116.49, QED 0.27
Compound (SMILES): C=CCOC(=O)/N=c1\oc2cc(N(CC)CC)ccc2cc1-c1nc2ccccc2s1
InChIKey: HBWNDXAVUPAAIJ-ROMGYVFFSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 by SPR direct binding assay
Measurement: Kd = 48100 nM (pChEMBL 4.320000171661377)
Descriptors: MW 433.53, ALogP 5.78, HBA 6, HBD 0, PSA 67.93, QED 0.36
Compound (SMILES): CNCCNCc1cccc(-c2nc(NC3CCOCC3)c(C)c(-c3ccccc3)n2)c1
InChIKey: WYXWNBGWTWEYFK-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human CARM1 (140 to 480 residues) incubated for 15 mins measured after 60 min by AlphaLISA assay
Measurement: IC50 = 10.18 nM (pChEMBL 7.989999771118164)
Descriptors: MW 431.58, ALogP 4.02, HBA 6, HBD 3, PSA 71.1, QED 0.44
Compound (SMILES): O=C1C(=O)N(C2C[C@@H]3C[C@@H]3C2)CCN1Cc1ccc(-c2nccs2)nn1
InChIKey: JDAXITXCTFMUDL-ONXXMXGDSA-N
Target: L-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RQ9
Assay: Inhibition of C-terminal 6-His tagged recombinant human IL4I1 (Gln22 to His567 residues) expressed in CHO cells using Phe/Tyr/Trp as substrate assessed as inhibition of H2O2 production measured after 240 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 369.45, ALogP 1.57, HBA 6, HBD 0, PSA 79.29, QED 0.76
Compound (SMILES): COc1ccc2c(c1O)OC1c3ccc(O)c(OC)c3OCC21
InChIKey: SQRZLVUKAGAFFX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin)
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 316.31, ALogP 2.72, HBA 6, HBD 2, PSA 77.38, QED 0.89
Compound (SMILES): O=C1NC2(CCN(S(=O)(=O)c3ccccc3)CC2)N=C1c1ccc(Cl)cc1
InChIKey: KEJPKEOKYWYTSN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human recombinant Nek2 in presence of 50 uM ATP by ADP-Glo kinase assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 403.89, ALogP 2.44, HBA 4, HBD 1, PSA 78.84, QED 0.85
Compound (SMILES): N#Cc1cccc(CN2CCC3=C(C2)C(=O)N(Cc2ccc(Cl)cc2)C2=NCCN23)c1
InChIKey: QFVFQQBTVHHWBZ-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human recombinant CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 431.93, ALogP 3.39, HBA 5, HBD 0, PSA 62.94, QED 0.74
Compound (SMILES): O=C(O)c1cc(F)cc(NCc2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1
InChIKey: UHJDOMZMXIOCJJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha incubated for 22 to 24 hrs by luciferase assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 390.34, ALogP 5.22, HBA 3, HBD 2, PSA 62.22, QED 0.59
Compound (SMILES): O=c1ccoc2ccc(Oc3ccccc3)cc12
InChIKey: DZXQKWIYTNJLDC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate incubated for 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 238.24, ALogP 3.59, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): O=C(O)c1ccc(Oc2cnc(NC(=O)C(Oc3ccc(F)cc3F)c3ccc(S(=O)(=O)N4CCCC4)cc3)s2)cc1
InChIKey: FEBTXTWYHAOXQW-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as increase in maximal activation by measuring accumulation of NADH in presence of S0.5 of glucose and NAD by plate reader analysis
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 615.64, ALogP 5.46, HBA 8, HBD 2, PSA 135.13, QED 0.24
Compound (SMILES): CCc1nc(C)nn1CC(=O)N1CCN(c2sc(C(F)(F)F)nc2-c2cnc(C(F)(F)F)nc2)C[C@H]1C
InChIKey: AIPQYPCEXRVEFE-LLVKDONJSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) in human T cells in venous blood assessed as receptor internalization incubated for 30 mins in presence of CXCL10 by flow cytometric analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 548.52, ALogP 3.84, HBA 9, HBD 0, PSA 92.93, QED 0.45
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(OCC(=O)OC(C)C)c1)C(=O)CN(C)C
InChIKey: YJFJPODMQAFYAM-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 = 139.2 nM (pChEMBL 6.860000133514404)
Descriptors: MW 588.75, ALogP 4.82, HBA 9, HBD 1, PSA 115.81, QED 0.2
Compound (SMILES): CC1(C)C=Cc2c(ccc3c2OC2c4ccc(O)cc4OCC32)O1
InChIKey: LWTDZKXXJRRKDG-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of human Alpha-glucosidase
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 322.36, ALogP 4.19, HBA 4, HBD 1, PSA 47.92, QED 0.79
Compound (SMILES): Fc1ccc([C@H]2c3ccccc3CCN2C2=NC[C@@H](C3CN4CCC3CC4)O2)cc1
InChIKey: VQGIHKAKLSATQS-VYCPFJESSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 405.52, ALogP 3.87, HBA 4, HBD 0, PSA 28.07, QED 0.76
Compound (SMILES): N#Cc1cn(CCCc2ccccc2)c2c(N3CCN(CCc4c[nH]c5ccccc45)CC3)ncnc12
InChIKey: YKKLHDHOUSXZOO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) incubated for 30 mins by calcein AM analysis
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 489.63, ALogP 4.78, HBA 6, HBD 1, PSA 76.77, QED 0.34
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](c1ccccc1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: YAFQLZMQEDRPBL-QDRUZAQNSA-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 = 680.77 nM (pChEMBL 6.170000076293945)
Descriptors: MW 360.5, ALogP 5.26, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): O=c1c(OCCO)c(SSc2cnn(-c3cccc(F)c3)c(=O)c2OCCO)cnn1-c1cccc(F)c1
InChIKey: ORHJVAMOFKBOJL-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA catalytic domain (60 to 206 residues) using Abz-LPETGDap(Dnp)-NH2 as substrate preincubated for 1 hr followed by substrate addition and measured immediately by FRET assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 562.58, ALogP 2.6, HBA 12, HBD 2, PSA 128.7, QED 0.26
Compound (SMILES): C=CC(=O)N1CCC(n2nc3c(=O)[nH]nc(N)c3c2-c2oc3ccc(C)cc3c2C)CC1
InChIKey: LNJMXIZSFNEQQF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 432.48, ALogP 3.08, HBA 7, HBD 2, PSA 123.04, QED 0.48
Compound (SMILES): Cc1cc(OCc2nc(N)nc(NCCc3ccccc3C)n2)cc(N2CCCC2=O)c1
InChIKey: QWIJRJAWIYYATJ-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 432.53, ALogP 3.43, HBA 7, HBD 2, PSA 106.26, QED 0.56
Compound (SMILES): O=C(NCCc1csc(-n2cccn2)n1)c1cc(-c2ccccc2)n[nH]1
InChIKey: CUDDTHQUWUXOSB-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Activation of Kir6.2/SUR1 (unknown origin) channel opening expressed in human T-REx-293 cells by thallium flux assay
Measurement: EC50 = 7420 nM (pChEMBL 5.130000114440918)
Descriptors: MW 364.43, ALogP 2.69, HBA 6, HBD 2, PSA 88.49, QED 0.55
Compound (SMILES): CSCCc1nc(-c2cccc(N)c2)oc1C
InChIKey: FBKFDVVVXDBGKK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using methylated histone H3K4 peptide as substrate by fluorescence analysis
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 248.35, ALogP 3.14, HBA 4, HBD 1, PSA 52.05, QED 0.84
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC(=O)c1ccc(N)cc1
InChIKey: SCRLASBTYTZCKB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 606.61, ALogP 6.33, HBA 8, HBD 3, PSA 141.87, QED 0.08
Compound (SMILES): Cc1[nH]c(C(=O)N[C@H]2CCc3nc(NC(=O)[C@H](C)NC(=O)c4cc(=O)c(O)c[nH]4)sc3C2)c(Cl)c1Cl
InChIKey: OFYFNDCPZYDSHV-UWVGGRQHSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 553.43, ALogP 2.52, HBA 7, HBD 6, PSA 169.07, QED 0.27
Compound (SMILES): Cc1ccccc1/N=N/c1cc(S(=O)(=O)O)c2ccccc2c1N
InChIKey: PIWJSAOBFMHEAW-FMQUCBEESA-N
Target: Sentrin-specific protease 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4L4
Assay: Inhibition of SENP3 (unknown origin)
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 341.39, ALogP 4.39, HBA 5, HBD 2, PSA 105.11, QED 0.42
Compound (SMILES): NC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(Cl)cc23)CC1
InChIKey: GKMJDDGKJJWAFL-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 373.83, ALogP 4.76, HBA 3, HBD 1, PSA 42.15, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)c2cnn(-c3cc(NCc4ccccc4)ncn3)c2)cc1
InChIKey: ZBIBXUBFABPXED-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) using histone as substrate in presence of ATP by luminescent ADP detection assay
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 400.44, ALogP 3.54, HBA 7, HBD 2, PSA 93.96, QED 0.49
Compound (SMILES): CC(C)(C)c1cnc(CSc2nc(NC(=O)C3CCNCC3)ncc2Cl)o1
InChIKey: WAVXLSIMIAUFHO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) assessed as inhibition of substrate peptide phosphorylation using eIF4E-binding protein 1 as peptide substrate incubated for 4 hrs in presence of ATP by Lance Ultra HTRF assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 409.94, ALogP 3.65, HBA 7, HBD 2, PSA 92.94, QED 0.57
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(OCCOCCOCCOCCNC(=O)c2ccccc2NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)Cc2cccc3ccccc23)c1
InChIKey: JNCJGHAWKIMBIN-VVDNDRTASA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of NTMT1 (unknown origin) using SPKRIAKRRS(CONH2) peptide as substrate assessed as SAH production incubated for 10 mins in the presence of SAM by HPLC analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1236.5
Compound (SMILES): CNCCNCc1cccc(-c2nc(NC3CCOCC3)c(C)c(Oc3ccccc3)n2)c1
InChIKey: ZZWISWWCHNYAJW-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human CARM1 (140 to 480 residues) incubated for 15 mins measured after 60 min by AlphaLISA assay
Measurement: IC50 = 60.05 nM (pChEMBL 7.21999979019165)
Descriptors: MW 447.58, ALogP 4.14, HBA 7, HBD 3, PSA 80.33, QED 0.4
Compound (SMILES): O=C1NC2(CCN(S(=O)(=O)c3ccccc3)CC2)N=C1c1ccc(F)cc1
InChIKey: JODVCLPEVQGBTH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human recombinant Nek2 in presence of 50 uM ATP by ADP-Glo kinase assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 387.44, ALogP 1.93, HBA 4, HBD 1, PSA 78.84, QED 0.87
Compound (SMILES): N#Cc1c(NC(=O)c2nc3c(s2)CNCC3)cccc1-c1ccccc1Cl
InChIKey: HPLPNUBKXWVLNG-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 <= 100 nM (pChEMBL 7)
Descriptors: MW 394.89, ALogP 4.23, HBA 5, HBD 2, PSA 77.81, QED 0.7
Compound (SMILES): COc1cc(O)c2c(c1)O/C(=C\c1c[nH]c3nc(Cl)ccc13)C2=O
InChIKey: VIZBFJUMXQKYIZ-PQMHYQBVSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using poly-Glu-Tyr (4:1) as substrate in presence of [gamma-33P-ATP] incubated for 2 hrs by radiometric kinase assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 342.74, ALogP 3.55, HBA 5, HBD 2, PSA 84.44, QED 0.55
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)[C@@](C)(O)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: OSXQJFXZAZVDES-KDGOIOHLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgamma LBD transfected in HEK293T cell measured after 24 hrs by luciferase reporter assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 507.67, ALogP 5.1, HBA 6, HBD 1, PSA 104.46, QED 0.5
Compound (SMILES): CCCC[C@@H](C)[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H]([C@@H](C)CC)C(=O)O1
InChIKey: VEELKRGSLCNVAR-AWIGMLKBSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of SOAT1 (unknown origin) expressed in CHO cells using [14C]oleic acid incubated for 6 hrs
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 487.64, ALogP 2.89, HBA 5, HBD 3, PSA 113.6, QED 0.49
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3Cc3cccnc3)cc2)cc1
InChIKey: CUXVVBIQHKMATI-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 524.65, ALogP 5.43, HBA 6, HBD 1, PSA 93.95, QED 0.29
Compound (SMILES): CCCC[C@@H](NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)c1nc2ccccc2[nH]1
InChIKey: MLILCMJFXVXZFP-QGZVFWFLSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged human recombinant G9a (785 to 1210 residues) expressed in baculovirus infected Sf9 cells incubated for 1 hr by AlphaLISA analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 406.53, ALogP 5.02, HBA 3, HBD 3, PSA 90.64, QED 0.54
Compound (SMILES): Cn1nc(-c2ccc(C(F)(F)F)cc2)nc2c(=O)n(C)c(=O)cc1-2
InChIKey: PMHLYLKSEJADBP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli using Dabcyl-KTSAVLQSGFRKM-E(Edans)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 3 hrs
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 336.27, ALogP 1.66, HBA 6, HBD 0, PSA 69.78, QED 0.68
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN1CCN(C(=O)OCC)CC1
InChIKey: QULMLROHZCOFFO-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 657.82, ALogP 4.42, HBA 10, HBD 1, PSA 136.12, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)N(Cc1ccccc1)c1nc(NCC(=O)O)c2ncn(Cc3cccc4ccccc34)c2n1
InChIKey: YCXIVXRLWSHQSZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled BH3 peptide binding to MCL1 (unknown origin)
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 538.61, ALogP 5.47, HBA 8, HBD 2, PSA 122.47, QED 0.27
Compound (SMILES): Cn1nccc1NC(=O)Nc1ccc(-c2nc(-c3ccc(CN4CCN(S(C)(=O)=O)CC4)s3)nc(N3CCOCC3)n2)cc1
InChIKey: VXFIQWFKZBLWIN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by kinase-glo luminescent assay
Measurement: IC50 = 1331.02 nM (pChEMBL 5.880000114440918)
Descriptors: MW 638.78, ALogP 2.56, HBA 12, HBD 2, PSA 150.71, QED 0.29
Compound (SMILES): COc1ccc(-n2nc3c4ccc(C(C)=O)cc4[nH]cc-3c2=O)cc1
InChIKey: LYOBONAQICBERK-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Positive allosteric modulation of rat recombinant GABAA alpha6beta3alpha6-gamma2beta3 receptor expressed in Xenopus laevis oocytes assessed as increase in GABA-induced current amplitude at -80 mV holding potential under more potent phase in presence of GABA EC1 to 1.5 by two-electrode voltage-clamp assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 333.35, ALogP 3.03, HBA 5, HBD 1, PSA 76.98, QED 0.58
Compound (SMILES): COc1cc(F)cc2c(N3CCN4c5ccccc5OC[C@@H]4C3)c(C#N)nnc12
InChIKey: PAGHJJMXITYTPR-AWEZNQCLSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGluR7
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 391.41, ALogP 2.74, HBA 7, HBD 0, PSA 74.51, QED 0.66
Compound (SMILES): O=C(c1ccc(-c2ccc(C(=O)N3CCC(O)(Cn4cnn5cccc5c4=O)CC3)c(C3CCCC3)c2)cc1)N1CCCC1
InChIKey: IGCRZPYRBXCOGE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 23 to 45 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 593.73, ALogP 4.72, HBA 7, HBD 1, PSA 100.15, QED 0.35
Compound (SMILES): CCn1nnc(-c2sc(-c3ccccc3O)nc2O)n1
InChIKey: FMWAGGMQECABRZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 289.32, ALogP 1.89, HBA 8, HBD 2, PSA 96.95, QED 0.76
Compound (SMILES): O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCC(N3CCOCC3)CC2)cc1
InChIKey: WGLZJLBKPOARSZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P45974
Assay: Binding affinity to biotinylated USP5 zinc finger ubiquitin binding domain (171 to 290 residues) (unknown origin) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 411.48, ALogP -0.01, HBA 6, HBD 2, PSA 116.25, QED 0.68
Compound (SMILES): N[C@@H](COc1cncc(-c2ccc3[nH]nc(NC(=O)c4ccccc4)c3c2)c1)c1ccccc1
InChIKey: IQTQYWDGDRKZSH-DEOSSOPVSA-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 = 4918 nM (pChEMBL 5.309999942779541)
Descriptors: MW 449.51, ALogP 4.96, HBA 5, HBD 3, PSA 105.92, QED 0.33
Compound (SMILES): O=C(CN(Cc1ccc(Cl)cc1)C(=O)c1cc2ccccc2[nH]1)NC1CCCCC1
InChIKey: CRTGTKRROZUQTQ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as dissociation constant
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 423.94, ALogP 4.91, HBA 2, HBD 2, PSA 65.2, QED 0.59
Compound (SMILES): CC(=O)N1c2cnc(NC(=O)O[C@@H](C)C(C)(C)C)nc2C2(CCC(F)(F)CC2)C1(C)C
InChIKey: BQJACMMFLPJGCR-ZDUSSCGKSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21463
Assay: Antagonist activity at TSHR in rat FRTL-5 cells assessed as reduction in cAMP production incubated for 2 hrs by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 438.52, ALogP 5.05, HBA 5, HBD 1, PSA 84.42, QED 0.7
Compound (SMILES): CCN(CC)c1ccc(/C=C2\C(=O)N(C3CCCCC3)C(=S)N2C)cc1
InChIKey: MTAXOQPARRPELE-XDJHFCHBSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 assessed as reduction in ROS production using lucigenin as substrate in presence of NADPH by chemiluminescence based microplate reader analysis
Measurement: IC50 = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 371.55, ALogP 4.27, HBA 3, HBD 0, PSA 26.79, QED 0.57
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@@H](n3ccnc3)C[C@@H]12
InChIKey: YDDFIFPOTRPTLE-VQZJJIPLSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 3303.7 nM (pChEMBL 5.480000019073486)
Descriptors: MW 354.49, ALogP 3.93, HBA 4, HBD 1, PSA 55.12, QED 0.78
Compound (SMILES): CC1CCN(C(=O)CNc2cc(Cl)cc(Cl)c2)CC1Nc1ncnc2[nH]ccc12
InChIKey: CCUVTKMJJCMTSP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of unphosphorylated BTK (unknown origin) in the presence of ATP by FRET assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 433.34, ALogP 4.03, HBA 5, HBD 3, PSA 85.94, QED 0.57