lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccccc1CCCCCc1ccccc1C(=O)O
InChIKey: JUZMFFHHDJGNAC-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.51, ALogP 5.9, HBA 2, HBD 2, PSA 66.4, QED 0.44
Compound (SMILES): Cn1nnc(-c2sc(-c3cccc(F)c3)nc2O)n1
InChIKey: SPHDSFHQIDGRHP-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 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 277.28, ALogP 1.85, HBA 7, HBD 1, PSA 76.72, QED 0.77
Compound (SMILES): COCCn1cc(-c2n[nH]c3cnc(N4C5CCC4C(=O)N(C)C5)nc23)cn1
InChIKey: AVXYKYUDFKFQSI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant N-terminal His-Avi-tag human FGFR3 (447 to 761 residues) expressed in Sf9 infected baculovirus expression system using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 382.43, ALogP 0.67, HBA 8, HBD 1, PSA 105.06, QED 0.69
Compound (SMILES): CC(=O)Nc1cc2c(=O)n(CC3(O)CCN(C(=O)C[C@@H](C)c4ccccc4)CC3)cnn2c1
InChIKey: FHDBFUGMTLXPBN-QGZVFWFLSA-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 451.53, ALogP 2, HBA 7, HBD 2, PSA 108.94, QED 0.6
Compound (SMILES): C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)CC1=C2N(CCS1(=O)=O)[C@@H](O)C[C@]23O
InChIKey: ABSVLZCRCFPXAN-GKVQRAMASA-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 30 mins by Fluorometric plate reader analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 453.52, ALogP 1.87, HBA 7, HBD 2, PSA 108.05, QED 0.63
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC2CCN(C)CC2)cc1
InChIKey: VYYKPSIXVXRLJH-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 439.6, ALogP 3.74, HBA 7, HBD 2, PSA 93.37, QED 0.43
Compound (SMILES): NC[C@H]1O[C@@H](O[C@@H](C#Cc2ccc(NC(=O)c3ccccc3)cc2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIKey: DRMVAROTPYELMZ-GUUNXTRESA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of Staphylococcus aureus MraY using UDP-MurNAc-dansylpentapeptide as substrate incubated for 3 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 594.58, ALogP -1.75, HBA 12, HBD 7, PSA 218.59, QED 0.15
Compound (SMILES): CC(C)=CCC1=C(O)c2c(occ(-c3ccc(O[N+](=O)[O-])cc3)c2=O)C2C=CC(C)(C)OC12
InChIKey: LPBNUKCSINRURA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE-5A (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 451.48, ALogP 5.33, HBA 7, HBD 1, PSA 112.04, QED 0.37
Compound (SMILES): Cc1sc(-c2csc(Nc3ccc(N4CCOCC4)cc3)n2)nc1-c1ccncc1
InChIKey: XASYLEIOLRXCJP-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 202.6 nM (pChEMBL 6.690000057220459)
Descriptors: MW 435.58, ALogP 5.22, HBA 8, HBD 1, PSA 63.17, QED 0.46
Compound (SMILES): O=C1NC2(CCN(S(=O)(=O)Cc3ccccc3)CC2)N=C1c1ccc(Br)cc1
InChIKey: PYOPNNNPMJIIQA-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 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 462.37, ALogP 2.69, HBA 4, HBD 1, PSA 78.84, QED 0.76
Compound (SMILES): COc1cc(Cl)cc(N(CC23CCC(c4ccc(OC)c(C#N)c4)(CC2)CC3)C(=O)c2ccncc2C)c1
InChIKey: JTGBSPOXKVOUHU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in CHO cells incubated for 22 hrs by luciferase reporter assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 530.07, ALogP 6.87, HBA 5, HBD 0, PSA 75.45, QED 0.33
Compound (SMILES): CC(C)(O)C#Cc1cc2c(cn1)cnn2-c1ccnc(N)n1
InChIKey: INLYNWWUKSGJGS-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 294.32, ALogP 0.92, HBA 7, HBD 2, PSA 102.74, QED 0.65
Compound (SMILES): O=C(COc1cccc(Cl)c1Cl)Nc1cc2c(=O)n(CC3(O)CCN(C(=O)C4CC4)CC3)cnn2c1
InChIKey: VZLNDTOFMDHIHV-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 534.4, ALogP 2.58, HBA 8, HBD 2, PSA 118.17, QED 0.48
Compound (SMILES): Cl.Oc1c(Cl)cc(Cl)c2ccc(/C=C/C3=CCN(Cc4ccccc4Cl)CC3)nc12
InChIKey: KJGKMXWMACMNIO-IPZCTEOASA-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 445.78, ALogP 6.75, HBA 3, HBD 1, PSA 36.36, QED 0.48
Compound (SMILES): CC(C)c1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(N=S(C)(C)=O)n1
InChIKey: RVQVPQBWEJOKOX-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee1 (unknown origin) incubated for 60 mins by LanthaScreen Eu-Kinase binding assay
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 518.69, ALogP 4.79, HBA 9, HBD 1, PSA 91.54, QED 0.39
Compound (SMILES): C[n+]1nn(-c2ccc(-c3nc(-c4ccccc4)c(-c4ccccc4)s3)c(OCCN3CCNC3=O)c2)cc1CCCCN.O=C(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: YXGIENOXWAUTJI-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of HIS-tagged recombinant Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli in the presence of NADPH by spectrophotometry based DTNB-coupled assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 594.77, ALogP 4.84, HBA 7, HBD 2, PSA 102.18, QED 0.16
Compound (SMILES): c1ccc2c(c1)Sc1ccccc1N2CCN1CCSCC1
InChIKey: GFTOVULEJIFYJG-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 = 1119 nM (pChEMBL 5.949999809265137)
Descriptors: MW 328.51, ALogP 4.34, HBA 4, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCCCCCN)OC(=O)CCCCCCCCCCC
InChIKey: OOFUSBGBPFWRCB-CZNDPXEESA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 658.05, ALogP 7.98, HBA 8, HBD 3, PSA 133.74, QED 0.05
Compound (SMILES): COc1ccc(S(=O)(=O)N(c2c(C)cc(-c3cccc(C(F)(F)F)c3)cc2C(=O)NO)N(C)C)cc1
InChIKey: IPKOKUIXGDZGRK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 523.53, ALogP 4.48, HBA 6, HBD 2, PSA 99.18, QED 0.35
Compound (SMILES): COc1ccc(Cc2nnc(SCc3c(F)cccc3Cl)n2-c2ccc(F)cc2F)cc1OC
InChIKey: MIUSILKKRBSBCC-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human HEK293 cells incubated for 30 mins
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 505.95, ALogP 6.24, HBA 6, HBD 0, PSA 49.17, QED 0.27
Compound (SMILES): Cc1cc(Nc2cc3c(cn2)ncc(=O)n3-c2ccc(N)cc2)ncc1N1CCOCC1
InChIKey: FPKAQJWXMJAMFS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human wild type FLT3 using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 429.48, ALogP 2.65, HBA 9, HBD 2, PSA 111.19, QED 0.48
Compound (SMILES): CCOc1ccc([N+](=O)[O-])c(N/N=C/c2ccc(O)cc2)n1
InChIKey: ZLHBSAQLONBPIS-OQLLNIDSSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) using kynuramine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by fluorescence microplate reader assay
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 302.29, ALogP 2.54, HBA 7, HBD 2, PSA 109.88, QED 0.48
Compound (SMILES): COc1ccc2c(c1)c(C=O)cn2CCCCCCCCCCN(C)Cc1ccc(O)cc1
InChIKey: VSDNNQHHKUMUKF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATCI and BTCI as substrate preincubated for 5 mins followed by substrate addition and measured after 3 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 450.62, ALogP 6.42, HBA 5, HBD 1, PSA 54.7, QED 0.21
Compound (SMILES): NC[C@@H](NC(=O)c1ccc(-c2ccncc2)cc1)c1ccccc1
InChIKey: MLGGUGPIWDHBAI-LJQANCHMSA-N
Target: Serine/threonine-protein kinase Nek4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51957
Assay: Inhibition of NEK4 (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 317.39, ALogP 3.18, HBA 3, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): CC[C@@H]1[C@@H]2CCN(Cc3ccccc3)[C@@H]1Cc1ccccc12
InChIKey: GRPFNZUEASKUTO-HLAWJBBLSA-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 in presence of haloperidol
Measurement: Ki = 3.36 nM (pChEMBL 8.470000267028809)
Descriptors: MW 291.44, ALogP 4.63, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(COc3cc(OC(F)(F)F)cc(N4CCCC4=O)c3)n2)cc1Cl
InChIKey: BUQLPQMZLUWIEZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG tagged human FFAR4 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 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 508.89, ALogP 4.76, HBA 8, HBD 2, PSA 115.49, QED 0.47
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)COC(COC1=NS(=O)(=O)c3ccccc31)C2
InChIKey: CJZWCTUXJJBWGG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (1 to 321 residues) (unknown origin) expressed in Escherichia coli BL21 assessed as inhibition constant using pNPP as substrate incubated for 60 min by Michaelis-Menten analysis
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 466.45, ALogP 1.08, HBA 8, HBD 3, PSA 168.66, QED 0.56
Compound (SMILES): Cc1cc(OCc2nc(N)nc(NCCc3ccccc3C(F)(F)F)n2)cc(N2CCCC2=O)c1
InChIKey: PJYGFZVFZYMHMN-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 486.5, ALogP 4.14, HBA 7, HBD 2, PSA 106.26, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(-c3ccc(Br)cc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: UBZFDDLDUMMTNL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 by enzyme immunoassay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 532.44, ALogP 4.02, HBA 6, HBD 1, PSA 112.12, QED 0.42
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4ccc5ccn(Cc6ccccc6)c5c4)[nH]n3)cc2)CC1
InChIKey: IYHNCLMTRSOXEK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3-ITD mutant preincubated with enzyme for 20 mins followed by [gamma-33P]ATP addition and measured after 120 mins by filter binding method
Measurement: IC50 = 2.06 nM (pChEMBL 8.6899995803833)
Descriptors: MW 504.64, ALogP 5.84, HBA 5, HBD 3, PSA 77.98, QED 0.26
Compound (SMILES): Cc1cc(-c2nc(C(=O)Nc3cn(C4CCN(C)CC4)nc3C(N)=O)co2)ccn1.Cl.Cl
InChIKey: WKQWQBGYALWZPN-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 using biotinylated FGLARFSRFAGSSPSQSSMVARTQTVRGT peptide as substrate incubated for 1 hr in presence of ATP by ELISA assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 409.45, ALogP 1.86, HBA 8, HBD 2, PSA 132.17, QED 0.66
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(CCN3CCCCC3)c2n1
InChIKey: DOQWHULBKAFGLW-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in cryopreserved human PBMC assessed as IFN-alpha production after 24 hrs by MSD assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 334.42, ALogP 1.37, HBA 7, HBD 2, PSA 102.06, QED 0.74
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(NC(C)(C)CO)cc2N2CCC3(CC2)CC3)n1
InChIKey: ZNMFMVIKMGGIKR-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in Trichoplusia ni insect cells assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 30 mins followed by ATP addition and further incubated for 15 mins by ADP-Glo reagent based assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 529.71, ALogP 3.97, HBA 7, HBD 4, PSA 123.66, QED 0.41
Compound (SMILES): COc1cccc(C(=O)c2ccc(OC)c(OC(=O)CCC(=O)OC[C@@H]3C=C[C@H](n4cc(C)c(=O)[nH]c4=O)O3)c2)c1
InChIKey: SNOGNRXVEZWFEU-XUZZJYLKSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity in human SGC-7901 cells incubated for 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 564.55, ALogP 2.48, HBA 11, HBD 1, PSA 152.22, QED 0.16
Compound (SMILES): O=C(CCCCCCNCc1ccc2ccccc2c1)NO
InChIKey: ZTHTYSUCXALYGC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus by using Boc-L-Lys(Ac)-AMC as substrate measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 300.4, ALogP 3.39, HBA 3, HBD 3, PSA 61.36, QED 0.38
Compound (SMILES): Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c2cc(-c3ccccc3)sc2n1
InChIKey: XBQZZRZLTNMJRT-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at beta-galactosidase fused human GPR55 expressed in CHO cells assessed as inhibition of LPI-induced receptor activation by measuring beta-arrestin 2 recruitment incubated for 90 mins by PathHunter chemiluminescence based assay
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 404.5, ALogP 4.22, HBA 6, HBD 0, PSA 62.47, QED 0.51
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(OCC(=O)OC)cc1)C(=O)CN1CCCCC1
InChIKey: YXAMILGUBZWOED-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 = 168.9 nM (pChEMBL 6.769999980926514)
Descriptors: MW 600.76, ALogP 4.97, HBA 9, HBD 1, PSA 115.81, QED 0.2
Compound (SMILES): COc1ccc(COCc2cc(C)c(O)c(O)c2C=O)cc1
InChIKey: WEIDMJOKLYGQMP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 302.33, ALogP 2.94, HBA 5, HBD 2, PSA 75.99, QED 0.63
Compound (SMILES): Cc1ccc2c(c1)C(=O)CC1(CCN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC1)O2
InChIKey: WUECJPFZZOZFNC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant
Measurement: Ki = 790.9 nM (pChEMBL 6.099999904632568)
Descriptors: MW 431.47, ALogP 2.56, HBA 7, HBD 1, PSA 132.84, QED 0.58
Compound (SMILES): COC(=O)N[C@@H](Cc1ccccc1)C(=O)N(Cc1ccc(NS(=O)(=O)O)cc1)c1ccccc1
InChIKey: KTCUAMJSDSJKBN-QFIPXVFZSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of recombinant human PTPbeta using DiFMUP as substrate preincubated for 10 mins followed by substrate addition and measured after 2 hrs
Measurement: IC50 = 3419 nM (pChEMBL 5.46999979019165)
Descriptors: MW 483.55, ALogP 3.4, HBA 5, HBD 3, PSA 125.04, QED 0.4
Compound (SMILES): O=C(O)c1ccccc1Nc1ccc(Br)c(C(F)(F)F)c1
InChIKey: LQVWKVZAXXQILP-UHFFFAOYSA-N
Target: Taste receptor type 2 member 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV8
Assay: Agonist activity at human TAS2R14 transfected in HEK293T cells assessed as IP1 accumulation measured after 150 mins by IP1 accumulation assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 360.13, ALogP 4.91, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)/N=N/Cc2ccncc2)c1CN1CCCCC1
InChIKey: BJCMPHPEECZLCT-LSDHQDQOSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 396.42, ALogP 1.41, HBA 11, HBD 1, PSA 153.57, QED 0.61
Compound (SMILES): Cc1cc(OCc2nc(N)nc(NCCc3cccc(Cl)c3)n2)cc(N2CCCC2=O)c1
InChIKey: OSQUKMCHSGBVPP-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 452.95, ALogP 3.78, HBA 7, HBD 2, PSA 106.26, QED 0.54
Compound (SMILES): O=C(NO)c1cccc(Cn2cnc(-c3ccccc3)n2)c1
InChIKey: GNQTZQSXWSXXRQ-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 = 1296 nM (pChEMBL 5.889999866485596)
Descriptors: MW 294.31, ALogP 2.11, HBA 5, HBD 2, PSA 80.04, QED 0.57
Compound (SMILES): CCCCC(NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)Nc1ccccn1
InChIKey: LTYZKZWCXPDPJY-UHFFFAOYSA-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 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 410.52, ALogP 3.8, HBA 4, HBD 3, PSA 103.95, QED 0.65
Compound (SMILES): O=C(CNc1ccc(C(=O)/C=C/c2ccc(Br)cc2F)cc1)N[C@H]1CCOC1=O
InChIKey: YOAIJIBGXCVXAN-PYJQOMOHSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Antagonist activity against LasR-mediated quorum sensing system in Pseudomonas aeruginosa PAO1 by spectrophotometric assay
Measurement: IC50 = 26520 nM (pChEMBL 4.579999923706055)
Descriptors: MW 461.29, ALogP 3.33, HBA 5, HBD 2, PSA 84.5, QED 0.38
Compound (SMILES): CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN(CC3(C(=O)O)CCCC3)C[C@@H]2c2ccn(C)n2)CC1
InChIKey: YRUCJMSCZIDGFI-YTMVLYRLSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of Arginase I (unknown origin) assessed as L-ornithine formation by Rapidfire mass spectrometric analysis
Measurement: IC50 = 50300 nM (pChEMBL 4.300000190734863)
Descriptors: MW 558.77, ALogP 4.77, HBA 7, HBD 1, PSA 79.42, QED 0.39
Compound (SMILES): CCCc1nc2ccc(N(Cc3ccccc3)C(=O)OC(C)(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: RFJYSQWPRUSJET-UHFFFAOYSA-N
Target: Angiotensinogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: P01015
Assay: Binding affinity to AT2 in rat brain
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 627.75, ALogP 7.19, HBA 8, HBD 1, PSA 118.89, QED 0.18
Compound (SMILES): CC(C)(C)c1ccc(-c2ccncc2NC(=O)c2ccnc(NC(=O)C3CC3)c2)cc1
InChIKey: VCAIGCKZZLIJFZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) assessed as decrease in tau phosphorylation by high content cell based assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 414.51, ALogP 5.04, HBA 4, HBD 2, PSA 83.98, QED 0.61
Compound (SMILES): CN1C(=O)C[C@@](C)(Cc2ccccc2)N=C1N
InChIKey: FISUVUXCPVDERJ-CYBMUJFWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin)
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 231.3, ALogP 1.16, HBA 3, HBD 1, PSA 58.69, QED 0.83
Compound (SMILES): CC(C)n1nc(C(=O)NC2CCN(CCF)CC2)c2ccccc21.O=C(O)C(O)C(O)C(=O)O
InChIKey: WBEURTONXJUAKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 332.42, ALogP 2.78, HBA 4, HBD 1, PSA 50.16, QED 0.92
Compound (SMILES): N#Cc1[nH]c2ccccc2c1CN1CCN(c2ccccc2)CC1
InChIKey: GEVFMRRCRSTMJH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human D2R assessed as inhibition constant
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 316.41, ALogP 3.36, HBA 3, HBD 1, PSA 46.06, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: NHJUFNWIIVOTIH-NUDUWCFGSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG CoA reductase (unknown origin)
Measurement: IC50 = 88900 nM (pChEMBL 4.050000190734863)
Descriptors: MW 1243.39
Compound (SMILES): C[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)N1Cc2ccccc2C[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCCNC(=N)N)C1=O
InChIKey: JRMKDQAKGRTYNQ-ASBGUQOISA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity to B2 bradykinin receptor (unknown origin)
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1046.2
Compound (SMILES): COc1ccc2c(c1)sc(-c1ccc(N3CCCC3)cc1)[n+]2C
InChIKey: HIDQWQZDCZLYCB-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to C-terminal His6-tagged human Alpha-synuclein fibrils (1 to 97 residues) expressed in Escherichia coli assessed as dissociation constant by chromatography method
Measurement: Kd = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 325.46, ALogP 4, HBA 3, HBD 0, PSA 16.35, QED 0.68
Compound (SMILES): CC(C)Cn1c(C2CCC(P(=O)(O)O)O2)nc2c(N)c(F)cc(CCBr)c21
InChIKey: FIHXJZGHVFCVTN-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase by spectrophotometric method
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 464.27, ALogP 3.71, HBA 5, HBD 3, PSA 110.6, QED 0.34
Compound (SMILES): O=c1c(O)c(-c2ccccc2)oc2cc(Br)c(I)cc12
InChIKey: XODOSMJGHSZKEN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 443.03, ALogP 4.53, HBA 3, HBD 1, PSA 50.44, QED 0.56
Compound (SMILES): CC(Nc1cnnc(-c2c[nH]c3ncc(C#N)cc23)n1)C(=O)NCC(C)(C)C
InChIKey: RVWMDKQIEVFKCP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 378.44, ALogP 2.25, HBA 7, HBD 3, PSA 132.27, QED 0.62
Compound (SMILES): N#Cc1ccc(Cn2cncc2CC[C@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1
InChIKey: FSGJPZVHLPUBQR-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 418.93, ALogP 4.44, HBA 4, HBD 0, PSA 61.92, QED 0.57
Compound (SMILES): N#C/C(=C/c1cccc(-c2ncnc3[nH]ccc23)c1)C(N)=O
InChIKey: PBACTZXZNFJQGT-GHXNOFRVSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin) at 100 uM preincubated for 1 hr followed by substrate addition and measured after 1 hr by Z-lyte assay relative to control
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 289.3, ALogP 2.02, HBA 4, HBD 2, PSA 108.45, QED 0.57
Compound (SMILES): N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2C1c1ccc(Br)cc1
InChIKey: GBROIDUZYDLBLJ-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease by phenol red method
Measurement: IC50 = 51310 nM (pChEMBL 4.289999961853027)
Descriptors: MW 361.15, ALogP 1.04, HBA 5, HBD 3, PSA 124.76, QED 0.7
Compound (SMILES): COc1cncc(-c2ccc(C(C)(c3ccc(-c4ccc(C(C)(C)O)nn4)cn3)C(C)C)cc2)c1
InChIKey: UWHPXXQTCNXVAA-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human Leucocyte membrane incubated for 20 mins by radioactivity based gamma-scintillation counter assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 468.6, ALogP 5.8, HBA 6, HBD 1, PSA 81.02, QED 0.37
Compound (SMILES): COc1ccc2c(c1)C/C(=C\c1cccnc1)C2=O
InChIKey: UOMGEIJNVUHHAL-NTUHNPAUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence based assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 251.28, ALogP 2.91, HBA 3, HBD 0, PSA 39.19, QED 0.77
Compound (SMILES): CCCCCC(NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)Nc1ccccc1
InChIKey: WEMMDOJZILTJPK-UHFFFAOYSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 423.56, ALogP 4.8, HBA 3, HBD 3, PSA 91.06, QED 0.53
Compound (SMILES): Cc1ccn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@@H]2CO)n1
InChIKey: GQQMDOGXIJRPDK-CYBMUJFWSA-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 = 74.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 535.47, ALogP 2.85, HBA 9, HBD 1, PSA 100.27, QED 0.5
Compound (SMILES): COc1cccc(-c2cc(C#N)c(C)n(CC(=O)Nc3ccc(Br)cc3)c2=O)c1
InChIKey: HGJOYPDCYYKJKB-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 transfected in HL-60 cells assessed as increase in intracellular calcium flux incubated for 30 mins by Fluo-4 AM dye based fluorometer analysis
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 452.31, ALogP 4.11, HBA 5, HBD 1, PSA 84.12, QED 0.63
Compound (SMILES): Cc1cc(Nc2cc(C(F)(F)F)nc(Nc3ccc([N+](=O)[O-])cc3)n2)n[nH]1
InChIKey: CJHWYAYXJCUHMQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of VPS34 (unknown origin)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 379.3, ALogP 3.92, HBA 7, HBD 3, PSA 121.66, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1CCCCCc1ccccc1C(=O)O)c1cccc(Cl)c1
InChIKey: RAFHKLKIAGOBMP-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 421.92, ALogP 6.25, HBA 2, HBD 2, PSA 66.4, QED 0.4
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCCC(=O)NCC1CCN(Cc2ccccc2)CC1
InChIKey: MFVDXOWXQCQBOV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 11480 nM (pChEMBL 4.940000057220459)
Descriptors: MW 464.65, ALogP 4.97, HBA 4, HBD 3, PSA 87.46, QED 0.29
Compound (SMILES): Cc1ccc(-c2ccncc2)c(C(=O)N2CCC(O)CC2)c1
InChIKey: NVQOOURGCFKWOU-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Inhibition of full length N-terminal his6-tagged human CH24H (28 to 494 residues) expressed in Escherichia coli DH5alpha using [14C] cholesterol as substrate preincubated for 15 mins followed by substrate addition and measured after 5 min in presence of beta-NADPH
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 296.37, ALogP 2.65, HBA 3, HBD 1, PSA 53.43, QED 0.93
Compound (SMILES): C[C@H]1CN(c2nc3ccc(Cl)cc3s2)CCN1CCOc1cc(CC(=O)O)ccc1Cl
InChIKey: KPLTXOWOJNWKCJ-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fused human PPAR-delta ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 480.42, ALogP 4.82, HBA 6, HBD 1, PSA 65.9, QED 0.52
Compound (SMILES): CCOc1cc(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)ccc1O
InChIKey: JAKBVEUMXICYID-YBEGLDIGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins by microplate reader analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 401.44, ALogP 2.24, HBA 6, HBD 2, PSA 122.29, QED 0.74
Compound (SMILES): C[C@@H]1CCN(c2ccc(C#N)cn2)C[C@@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21
InChIKey: RJQGZZJLHCOKLX-WBMJQRKESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 373.42, ALogP 2.56, HBA 6, HBD 2, PSA 106.39, QED 0.56
Compound (SMILES): O=Cc1cn(-c2ccc(Br)cc2)nc1-c1ccc(Br)cc1
InChIKey: NHZNBDWVFFDKNQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate incubated for 30 secs by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 406.08, ALogP 4.88, HBA 3, HBD 0, PSA 34.89, QED 0.58
Compound (SMILES): CC(=O)Oc1cc2oc(-c3cccc(F)c3)cc2cc1-c1c[se]nn1
InChIKey: NCGZEJDESNLOTM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 401.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C1(NC(=O)[C@@H](N)C(C)C)CCc2cc(O)ccc2C1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: OZYGHQAPKGPYCV-SROXYHECSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Binding affinity to insulin regulated aminopeptidase (unknown origin)
Measurement: Ki = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 800.96, ALogP 1.5, HBA 9, HBD 8, PSA 248.94, QED 0.1
Compound (SMILES): COc1ncc(-c2ccc(N)nc2)cc1N
InChIKey: WARBUHRMGOOYKW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by ADP Glo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 216.24, ALogP 1.32, HBA 5, HBD 2, PSA 87.05, QED 0.79
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCOCCOCCN)OC(=O)CCCCCCCCCCC
InChIKey: VMMDYWJGDKVVBK-CZNDPXEESA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 690.04, ALogP 6.45, HBA 10, HBD 3, PSA 152.2, QED 0.05
Compound (SMILES): Cc1noc(-c2ccc(C(C/C=C/c3ccccc3)(Cc3ccc(C(F)(F)P(=O)(O)O)cc3)n3nnc4ccccc43)cc2)n1
InChIKey: AWPQDTIETWJPSM-JXMROGBWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of Flag-tagged human TCPTP (1 to 296 residues) expressed in Escherichia coli BL21 using FDP as substrate
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 627.59, ALogP 7.11, HBA 7, HBD 2, PSA 127.16, QED 0.15
Compound (SMILES): CCCCCSc1nc(OC(=O)c2ccco2)c2cn[nH]c2n1
InChIKey: BUIKGKAGIXXNNW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells using histone H1 as substrate in presence of ATP by microplate reader analysis
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 332.39, ALogP 3.45, HBA 7, HBD 1, PSA 93.9, QED 0.31
Compound (SMILES): O=C(CCCC1CCSS1)N1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1
InChIKey: RWRIQCPRDVTYTG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 465.67, ALogP 3.78, HBA 6, HBD 0, PSA 70.58, QED 0.6
Compound (SMILES): CCc1c(-c2ccc(O)cc2F)cnc(N)c1-c1ccc(O)cc1
InChIKey: YGMQBJSPUSOQLX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rho110 as substrate incubated for 1 hrs
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 324.36, ALogP 4.11, HBA 4, HBD 3, PSA 79.37, QED 0.68
Compound (SMILES): CCC(c1cccc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)c1)c1c(O)c2ccccc2oc1=O
InChIKey: FVQAMABAMFPMAX-QWAKEFERSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit HIV protease purified and refolded from Escherichia coli inclusion bodies
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 492.57, ALogP 5.38, HBA 6, HBD 2, PSA 109.08, QED 0.46
Compound (SMILES): CCc1c(-c2ccc(O)cc2)cnc(N)c1-c1ccc2cn[nH]c2c1
InChIKey: LTZJAUCJMCNMEQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using UbA10 as substrate incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 330.39, ALogP 4.14, HBA 4, HBD 3, PSA 87.82, QED 0.53
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: UKOLDIVDKBUTDM-XNWFEFSCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 1016.31
Compound (SMILES): CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@@H]1OC(C(=O)N[C@H]2CSC[C@@H](C)NC2=O)=C[C@@H](O)[C@H]1O)C(N)=O
InChIKey: CZGXONQQLSSPKM-ZDWXAQADSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Escherichia coli
UniProt: E2QF15
Assay: Inhibition of MraY in Escherichia coli
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 601.59, ALogP -4.62, HBA 14, HBD 7, PSA 253.76, QED 0.15
Compound (SMILES): CC(c1ccc(O)c(O)c1)c1cc(=O)c2c(O)cccc2o1
InChIKey: ICCCTINORQADKA-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp using ATP substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen microplate reader analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 298.29, ALogP 3.06, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): Fc1cccc(Nc2nc(-c3nccs3)cs2)c1
InChIKey: IALVPYOIIOBVIK-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 2132 nM (pChEMBL 5.670000076293945)
Descriptors: MW 277.35, ALogP 4.15, HBA 5, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): O=C(NCCc1cccc(F)c1)[C@@H](c1cncnc1)N(C(=O)[C@H](F)Cl)c1ccc(S(F)(F)(F)(F)F)cc1
InChIKey: RJJPCRHOHYRIJX-UXHICEINSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 570.92, ALogP 6.24, HBA 4, HBD 1, PSA 75.19, QED 0.24
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: PNZZNNLKSKJYFE-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16798
Assay: Inhibition of His-tagged human recombinant ME3 (26 to 604 residues) using L-malate and beta-NADP+ as substrate preincubated with enzyme for 5 mins followed by beta-NADP+ challenge and incubated under shaking for 5 mins followed by incubation for 3 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 297.36, ALogP 2.75, HBA 3, HBD 2, PSA 55.81, QED 0.9
Compound (SMILES): C/C=C/C(=O)Nc1ccc(Oc2ccc(NC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)c(C)c2)cn1
InChIKey: VPZSFTXTQZEAMC-SNAWJCMRSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant His-tagged human FGFR4 (781 to 1338 residues) expressed in insect cells incubated for 1 hr by caliper mobility shift assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 582.63, ALogP 6.11, HBA 6, HBD 3, PSA 98.83, QED 0.28
Compound (SMILES): COC1=C2C(=O)C[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CC(C)(C)C1=O
InChIKey: IKXKFMMPZMDRMO-OBUPJUAISA-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 = 1901.08 nM (pChEMBL 5.71999979019165)
Descriptors: MW 358.48, ALogP 3.88, HBA 4, HBD 0, PSA 60.44, QED 0.71
Compound (SMILES): CC(C)N1C[C@H](C)[C@H](NC(=O)c2cc3ccc(Br)cc3[nH]2)C1
InChIKey: LOSOPIVYJSAUGK-MEDUHNTESA-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 364.29, ALogP 3.39, HBA 2, HBD 2, PSA 48.13, QED 0.88
Compound (SMILES): O=C(Cn1cc(COc2ccc(C3Nc4ccccc4C(=O)N3Nc3ccccc3)cc2)nn1)Nc1ccccc1
InChIKey: CXYIOHDRBKWKOP-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl glucopyranoside as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by spectrophotometer assay
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 545.6, ALogP 5.09, HBA 8, HBD 3, PSA 113.41, QED 0.24
Compound (SMILES): CCCCCCCCS(=O)(=O)NC[C@@]1(C)O[C@H]2CO[C@@H]3N2[C@H]1O[C@]3(C)CNS(=O)(=O)CCCCCCCC
InChIKey: RATYEQBHVVOPSV-QWDLEPIUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at OX2R (unknown origin) expressed in CHO cells by cell based calcium assay
Measurement: EC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 581.84, ALogP 3.43, HBA 8, HBD 2, PSA 123.27, QED 0.21
Compound (SMILES): Nc1ccc(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4ccc(N)c5ccccc45)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c2ccccc12
InChIKey: BEOHKTZPLVXCFG-NKPXSSHVSA-N
Target: Sentrin-specific protease 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4L4
Assay: Inhibition of SENP3 (unknown origin)
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 678.75, ALogP 8.65, HBA 10, HBD 4, PSA 210.22, QED 0.05
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ccc(C(=O)NO)cc4)cc3n2)cn1
InChIKey: ZPDSADGKXLOVPB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by ADP-Glo luminescent kinase assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 506.59, ALogP 3.35, HBA 10, HBD 2, PSA 112.94, QED 0.29
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)ccc1NS(=O)(=O)c1ccc(C2CCCCC2)cc1
InChIKey: FEKBJSQKYKTCID-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal his-tagged human recombinant LSD1 using 10-acetyl-3,7-dihydroxyphenoxazine as substrate measured for 30 mins by multiplate reader analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 427.44, ALogP 5.25, HBA 3, HBD 2, PSA 83.47, QED 0.68
Compound (SMILES): CCc1nc2ccccc2n1-c1cnnc(Nc2ccc(C)cc2)n1
InChIKey: QSBUWCKCDBCJNY-UHFFFAOYSA-N
Target: Polycomb complex protein BMI-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35226
Assay: Inhibition of BMI1 (unknown origin) by ELISA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 330.4, ALogP 3.82, HBA 6, HBD 1, PSA 68.52, QED 0.62
Compound (SMILES): COc1nc(N)nc(Nc2ccccc2)c1/N=C/Cc1ccc(C(F)(F)F)cc1
InChIKey: NOMDCXSGYIRJLU-BRJLIKDPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin)
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 401.39, ALogP 4.77, HBA 6, HBD 2, PSA 85.42, QED 0.58
Compound (SMILES): CCO[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)c2ccc(O)cc21
InChIKey: NATUBYXMOPIFAK-BYDUFCQCSA-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 = 83946 nM (pChEMBL 4.079999923706055)
Descriptors: MW 314.43, ALogP 4.35, HBA 3, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): COc1ccc(/C(Cl)=C(/C=O)c2ccc(OC)cc2)cc1
InChIKey: VNRALGZMXHFBPG-WUKNDPDISA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P15884
Assay: Inhibition of beta catenin/Tcf4 (unknown origin) protein protein interaction measured after 24 hrs by TOP-flash luciferase reporter gene assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 302.76, ALogP 4.01, HBA 3, HBD 0, PSA 35.53, QED 0.48
Compound (SMILES): Cc1cnc(NC(=O)N[C@@H]2CCCN(c3ccc(-c4ccccc4NS(C)(=O)=O)cc3F)C2=O)cn1
InChIKey: LPEZWOPFRXAYNB-HXUWFJFHSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as cAMP level incubated for 1.5 hr by HTRF assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 512.57, ALogP 3.28, HBA 6, HBD 3, PSA 133.39, QED 0.46
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)Cc1cccc(Br)c1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: YBBRVOQREQSJFB-MYTZRPOQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1012.07
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)Nc4ccc(F)cc4)cc3)c2cc1C(N)=O
InChIKey: CPWAHFXHJRLQKZ-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