lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(c1ccc(O)cc1O)N1Cc2ccc(N3CCNCC3)cc2C1
InChIKey: NTMRCMKXVDLSFA-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1 protein incubated for 2 mins
Measurement: IC50 = 1346 nM (pChEMBL 5.869999885559082)
Descriptors: MW 375.45, ALogP 1.21, HBA 6, HBD 3, PSA 93.11, QED 0.75
Compound (SMILES): Brc1ccc2nc(Nc3ccc4[nH]ncc4c3)nc(NCCc3c[nH]c4ccccc34)c2c1
InChIKey: WLOVBNLXTAXCNX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of recombinant human N-terminal GST-fused PAK4 (1 to 591 residues) expressed in baculovirus expression system using S2 as substrate measured after 40 mins by HTRF assay
Measurement: IC50 = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 498.39, ALogP 6.15, HBA 5, HBD 4, PSA 94.31, QED 0.22
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(CCC(=O)/C=C/c3ccc(OC(C)=O)c(OC(C)=O)c3)cc2)cc1
InChIKey: WQJAPLHPVHGIDT-VGOFMYFVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human TZM-bl cells infected with CCR5-tropic HIV-1 Bal assessed as inhibition of viral entry after 3 days by luciferase reporter gene assay
Measurement: EC50 = 18850 nM (pChEMBL 4.71999979019165)
Descriptors: MW 501.54, ALogP 5.01, HBA 7, HBD 1, PSA 108, QED 0.24
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(N2CC[C@@H](F)C2)cc1
InChIKey: JHQVYXKYFYMEBW-WINIVTDRSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human M5 receptor expressed in CHO cells assessed as inhibition of acetyl choline-induced calcium mobilization preincubated for 150 secs followed by acetyl choline addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 477.49, ALogP 4.33, HBA 3, HBD 0, PSA 43.86, QED 0.56
Compound (SMILES): CC(c1ccc2nc(-c3cnn(C)c3)ccc2c1)n1nnc2ncc(-c3ccc(N)cc3)nc21
InChIKey: PNEGHZPGQLAJFN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using TK substrate-biotin peptide as substrate preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 447.51, ALogP 4.03, HBA 9, HBD 1, PSA 113.22, QED 0.41
Compound (SMILES): Cc1nc2c(N3CCOCC3)ncnc2n1Cc1ccc(-c2ccccc2)cc1
InChIKey: JCXSKGSCMGEFCG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human N-terminal GST-tagged PDE10A1 (2 to 789 residues) expressed in baculovirus infected Sf9 cells using fluorescein-labeled cAMP as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 385.47, ALogP 3.69, HBA 6, HBD 0, PSA 56.07, QED 0.54
Compound (SMILES): CCCCCCn1c(=O)c2ccccc2c2cc(C(N)=O)ccc21
InChIKey: IMRDLCWJUJKLSB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: Chaperone activity at FLAG/GFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as increase in localization of protein mutant in late endosomes after 24 hrs by Hoechst 33342 staining based fluorescence microscopic analysis
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 322.41, ALogP 3.83, HBA 3, HBD 1, PSA 65.09, QED 0.55
Compound (SMILES): CN1CCCC1CCOC(c1cc2nccc(C(=O)O)c2[nH]1)c1ccccc1Cl
InChIKey: FLCRYTPTFPDXRU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged KDM5A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using biotinylated H3K4me3 as substrate preincubated for 10 mins followed by substrate addition measured after 45 mins in presence of 25 uM alpha-KG by AlphaLisa assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 413.91, ALogP 4.5, HBA 4, HBD 2, PSA 78.45, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NCCN2CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIKey: FDMFGMMTUGXQIJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 461.54, ALogP 1.41, HBA 6, HBD 3, PSA 134.07, QED 0.57
Compound (SMILES): CCCC(/C=C1\CC(CO)(COC(=O)c2cn(C)c3ccccc23)OC1=O)CCC
InChIKey: GNIYOZALILMSSH-LDADJPATSA-N
Target: RAS guanyl-releasing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95267
Assay: Displacement of [20-3H]phorbol 12,13-dibutyrate from RasGRP1 (unknown origin) in the presence of porcine brain phosphatidylserine by scintillation counting
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 413.51, ALogP 4.16, HBA 6, HBD 1, PSA 77.76, QED 0.49
Compound (SMILES): CN1CCN(c2cccc(NC(=O)c3cc4sccc4n3C)c2)CC1
InChIKey: KFSXMVWWKILIMR-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 354.48, ALogP 3.24, HBA 5, HBD 1, PSA 40.51, QED 0.78
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccc(F)c(F)c3)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1C
InChIKey: DHQOHTZXTAGUPG-RUZDIDTESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]L-762,459 from recombinant human alpha1a adrenergic receptor expressed in mammalian cells measured after 1 hr
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 518.56, ALogP 4.6, HBA 3, HBD 2, PSA 64.68, QED 0.42
Compound (SMILES): Clc1ccc(NC2=NCC3(CN4CCC3CC4)N2)nc1
InChIKey: NBQQSXOLCTUCIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at 5-HT3A receptor (unknown origin) assessed as decrease in calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 291.79, ALogP 1.57, HBA 5, HBD 2, PSA 52.55, QED 0.82
Compound (SMILES): Cn1c(-c2ccc(CN3CCCC3)cc2)cc2oc(-c3ccccc3)c(-c3ccccc3)c2c1=O
InChIKey: MGEGPZBEEULWPD-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of full-length recombinant human dCTPase at by microtiter plate-adapted malachite green assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.58, ALogP 6.73, HBA 4, HBD 0, PSA 38.38, QED 0.29
Compound (SMILES): O=C1COc2ccc(N3C[C@@H](CO)OC[C@H]3c3ccccc3)nc2N1
InChIKey: LFDYQGVYJNXWSB-KBPBESRZSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human GAL4-DBD fused MR ligand binding domain transfected in human Huh7 cells co-expressing GAL4-RE-Luc assessed as reduction in aldosterone-induced luciferase activity after 16 hrs in presence of serum by luciferase reporter gene assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 341.37, ALogP 1.35, HBA 6, HBD 2, PSA 83.92, QED 0.88
Compound (SMILES): Cn1cc(-c2cc3c(cc2C(F)F)N(c2ccc4sc(=O)n(C)c4c2)CCC3)cn1
InChIKey: WJHMCLBLUFFBIF-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His tagged recombinant CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 426.49, ALogP 5.02, HBA 6, HBD 0, PSA 43.06, QED 0.46
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccc3c(c2)Cc2ccccc2-3)c1
InChIKey: HFDIRDAUVQENRZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulation of human CB1 receptor expressed in CHO cells co-expressing Galpha16 assessed as inhibition of CP55,940-induced calcium mobilization preincubated for 15 mins followed by CP55,490 addition measured at 1 sec interval for 90 secs by calcium-5 dye based FLIPR assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 410.9, ALogP 7.22, HBA 1, HBD 2, PSA 41.13, QED 0.32
Compound (SMILES): CCC(CC)CNC(=O)Cn1cccc(NC(=O)[C@H](CC/C=C/C(=O)OC)NC(=O)c2cncn2C)c1=O
InChIKey: VHGWUSABWIEXKQ-BEBFYNPSSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TG2 using glycine methyl ester/Abz-APE as substrate after 5 mins
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 528.61, ALogP 1.38, HBA 9, HBD 3, PSA 153.42, QED 0.25
Compound (SMILES): O/N=c1\cc(-c2cc3ccccc3cn2)oc2ccccc12
InChIKey: DHRTXMNISRFXBJ-HMMYKYKNSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of recombinant human mGlu4 receptor expressed in HEK293 cells co-expressing Gi/Gq assessed as increase in glutamate-induced calcium flux preincubated for 10 mins followed by glutamate addition measured for 3 mins by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 288.31, ALogP 3.94, HBA 4, HBD 1, PSA 58.62, QED 0.43
Compound (SMILES): CC1(C)Oc2cc(C#Cc3cc(Cl)ccc3Cl)ccc2-c2nc(-c3c(C#N)cccc3C#N)[nH]c21
InChIKey: JIPMTXDDGIJWTL-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as decrease in IL1beta induced PGE2 release preincubated for 30 mins followed by IL-1beta addition after 16 to 20 hrs by HTRF method
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 495.37, ALogP 6.82, HBA 4, HBD 1, PSA 85.49, QED 0.29
Compound (SMILES): CCOC(=O)C1=C(CN)NC(c2nccs2)=NC1c1ccc(Cl)cc1Cl
InChIKey: XWHKQBSIMVSPST-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.31, ALogP 3.32, HBA 7, HBD 2, PSA 89.6, QED 0.74
Compound (SMILES): C#CCn1c(-c2ccc(C(=O)N/N=C/c3ccc([N+](=O)[O-])s3)cc2)nc2ccccc21
InChIKey: CLLWIPBKHOHGDG-OEAKJJBVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using tyramine as substrate pretreated for 30 mins followed by substrate addition incubated for 30 mins measured at 5 mins interval by horse-radish peroxidase/amplex red-based fluorometric method
Measurement: IC50 = 27075 nM (pChEMBL 4.570000171661377)
Descriptors: MW 429.46, ALogP 4.07, HBA 7, HBD 1, PSA 102.42, QED 0.22
Compound (SMILES): O=C(Nc1ccc(OCCO)c(-c2ccc(F)cc2)c1)c1ccc(OCCO)c(-c2ccc(F)c(F)c2)c1
InChIKey: QNTHWZJMPZEAHU-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6x-histidine tagged beta-catenin (138 to 686 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 /human BCL9 (350 to 375 residues) protein-protein interactions incubated for 1 hr by Alpha-screen assay
Measurement: Ki = 36810 nM (pChEMBL 4.429999828338623)
Descriptors: MW 523.51, ALogP 5.43, HBA 5, HBD 3, PSA 88.02, QED 0.26
Compound (SMILES): C[C@@H]1OC(C)(C)C(=O)N(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C#N)[C@@H]1C
InChIKey: HNKLUXSZXIDIAN-NEPJUHHUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 60 mins using fluorescein-labeled kinase tracer by HTRF assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 458.44, ALogP 3.79, HBA 7, HBD 1, PSA 109.54, QED 0.63
Compound (SMILES): CC(NCc1ccccc1)c1nc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1
InChIKey: GGPOAYIDLCXQGN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-Rho as substrate preincubated for 30 mins followed by substrate addition and subsequent incubation in dark for 3 hrs by fluorescence assay
Measurement: IC50 = 26780 nM (pChEMBL 4.570000171661377)
Descriptors: MW 441.37, ALogP 5.76, HBA 7, HBD 1, PSA 80.95, QED 0.37
Compound (SMILES): COc1ccc(C(=O)N2C[C@H](Oc3nccc(C#N)c3C)CC[C@H]2C)c(-n2nccn2)c1
InChIKey: GNXXSBWPJIOWSN-DNVCBOLYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHOK1 cell membranes
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 432.48, ALogP 2.92, HBA 8, HBD 0, PSA 106.16, QED 0.61
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncccc4n3)cc2)cc1
InChIKey: QKHAGBPBKMGGGZ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Competitive inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate preincubated for 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 498.54, ALogP 4.35, HBA 8, HBD 2, PSA 118.57, QED 0.38
Compound (SMILES): CC(=O)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCCC2
InChIKey: XNNGNUAXDMGQCX-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells co-expressing iodide sensitive fluorescent protein YFP-H148Q/I152L/F46L assessed as reduction in ATP-induced Ca2+ activation-mediated chloride current by measuring decrease in iodide influx preincubated for 10 mins followed by ATP/iodide addition by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 328.44, ALogP 4.23, HBA 3, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): COc1cnn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)c1
InChIKey: ZFMWNJINDHCOEY-NYBDTYKHSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of GABAA receptor alpha1beta2gamma2 (unknown origin) expressed in mouse LTK cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by automated patch clamp assay
Measurement: EC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 414.59, ALogP 4.48, HBA 5, HBD 1, PSA 64.35, QED 0.79
Compound (SMILES): COc1ccc(Nc2nc(-c3ccccc3)nc3ncccc23)cc1OC
InChIKey: CGZOIAGYXKVWFL-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as increase in accumulation of Hoechst 33342 preincubated for 30 mins followed by Hoechst 33342 addition measured every 60 secs for 120 mins by fluorescence assay
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 358.4, ALogP 4.45, HBA 6, HBD 1, PSA 69.16, QED 0.57
Compound (SMILES): CCCCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIKey: DZWXEJKJUCUQAN-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.42, ALogP 5.97, HBA 0, HBD 2, PSA 31.58, QED 0.45
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CC(N2CCN(c3ncccn3)CC2)C1
InChIKey: GNGJOXRYUALUAQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using arachidonoyl-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 413.32, ALogP 1.91, HBA 6, HBD 0, PSA 61.8, QED 0.71
Compound (SMILES): C[C@@H](N)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: GWNHIYKSBLCVKG-NMCQIWJFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Uncompetitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Cornish-Bowden plot method
Measurement: Ki = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 445.73, ALogP 5.77, HBA 3, HBD 3, PSA 66.48, QED 0.51
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1N1CCC(c2ccccc2)C1
InChIKey: PHLGXWORPVBJPM-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes calpain-1 using Suc-Leu-Tyr-AMC as substrate by kinetic fluorescence assay
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 442.52, ALogP 2.47, HBA 5, HBD 2, PSA 105.39, QED 0.52
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC1CCCC1
InChIKey: SZXHQDIXCJQAMI-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using fluorescent labelled IPTSPITTTYFFFKKK peptide as substrate after 60 mins by caliper assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 367.48, ALogP 4.15, HBA 6, HBD 3, PSA 78.94, QED 0.63
Compound (SMILES): COC[C@H]1COCCN1C(=S)SSC(=S)N1CCOC[C@@H]1COC
InChIKey: UFRHUTDVBLSOCA-RYUDHWBXSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 412.62, ALogP 1.63, HBA 8, HBD 0, PSA 43.4, QED 0.5
Compound (SMILES): Cc1ccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(=O)[nH]2)cc1
InChIKey: RUPZPROWHNBXDI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.34, ALogP 2.15, HBA 5, HBD 1, PSA 72.16, QED 0.62
Compound (SMILES): COc1ccccc1CNC1CCc2c(sc3ncn(Cc4c(OC)ccc5ccccc45)c(=O)c23)C1
InChIKey: BCICMMNXIKBBJQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 511.65, ALogP 5.32, HBA 7, HBD 1, PSA 65.38, QED 0.32
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccc3F)cc2O)n1
InChIKey: ZODSOFCCLUFMST-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and in absence of EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 305.29, ALogP 2.54, HBA 6, HBD 2, PSA 88.24, QED 0.78
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)N(CCC(=O)N/N=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: KWHRWZXGZIRSQK-MFKUBSTISA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of GFP-fused Cav3.2-alpha1 (unknown origin) expressed in human tsA-201 cells at holding potential of -110 mV by whole cell patch clamp method
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 479.49, ALogP 3.04, HBA 7, HBD 2, PSA 143.24, QED 0.24
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cc3ccncc3[nH]2)cc1
InChIKey: IPYPRGFJKANZMN-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human recombinant NAMPT using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 385.43, ALogP 3.33, HBA 4, HBD 4, PSA 112.9, QED 0.39
Compound (SMILES): CCOC(=O)c1oc2ccc(NS(=O)(=O)c3ccccc3Cl)cc2c1C
InChIKey: XFOFRKJTFPTFCE-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (unknown origin) transcriptional activity expressed in human MCF7 cells after 24 hrs under hypoxic condition by HRE luciferase reporter gene assay
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 393.85, ALogP 4.37, HBA 5, HBD 1, PSA 85.61, QED 0.65
Compound (SMILES): O=C(O)CCCCN1C(=O)[C@H](CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: KHQPTVIEXCRKST-DHUJRADRSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 635.76, ALogP 6.99, HBA 4, HBD 2, PSA 99.07, QED 0.11
Compound (SMILES): CCCc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(OC)cc2)cc1
InChIKey: PURIZVGECNGRNW-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 10 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 1656 nM (pChEMBL 5.78000020980835)
Descriptors: MW 388.47, ALogP 5.15, HBA 3, HBD 2, PSA 67.43, QED 0.59
Compound (SMILES): O=C(NO)c1ccc(Cn2c3c(c4ccccc42)C2CCN(C3)C2)cc1.O=C(O)C(F)(F)F
InChIKey: QCDLGHQIVIYWPZ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC8 (1 to 377 residues) expressed in baculovirus-infected insect cells using RHK(Ac)K(Ac)AMC as substrate after 60 mins by fluorimeter
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 347.42, ALogP 3.11, HBA 4, HBD 2, PSA 57.5, QED 0.57
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)Nc3cccc(O)c3)cc2c1
InChIKey: OUJLIIYZTCMIGQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAOB expressed in baculovirus infected BTI-TN-5B1- 4 cells using p-tyramine as substrate assessed as decrease in H2O2 production after 15 mins by amplex red-based fluorescence assay
Measurement: IC50 = 228.6 nM (pChEMBL 6.639999866485596)
Descriptors: MW 311.29, ALogP 2.76, HBA 5, HBD 2, PSA 88.77, QED 0.73
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCNc1ncccn1
InChIKey: SAVUIUUFHRZFRP-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase assessed as reduction in conversion of H-Gln-AMC hydrobromide to pGlu-AMC preincubated with substrate for 10 mins followed by enzyme addition by pGAPase coupled fluorometry
Measurement: IC50 = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 441.56, ALogP 2.86, HBA 8, HBD 3, PSA 98.15, QED 0.31
Compound (SMILES): COc1ccc(N2CCN(C(=O)/C=C\C(=O)Nc3cccc(C(N)=O)c3)CC2)cc1
InChIKey: MMTOMJQNAPDMIU-KTKRTIGZSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of recombinant human His6-tagged PARP14 catalytic/WWE domain (1459 to 1801 residues) expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 408.46, ALogP 1.64, HBA 5, HBD 2, PSA 104.97, QED 0.71
Compound (SMILES): Cc1ccc(CNc2c(-c3cccs3)nc3ccc(C)cn23)cc1
InChIKey: AXEGYDFLHGQKAV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 333.46, ALogP 5.29, HBA 4, HBD 1, PSA 29.33, QED 0.55
Compound (SMILES): COc1cc(CCN)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: GUUUIDZRGJYTMH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 490.03, ALogP 4.62, HBA 8, HBD 3, PSA 119.23, QED 0.4
Compound (SMILES): CCC[C@@H]1C(=O)O[C@H]1C(=O)NCCC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIKey: LYBGSJVQPXDWND-WAABAYLZSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of FAS thioster domain (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 567.64, ALogP 2.77, HBA 8, HBD 3, PSA 149.13, QED 0.17
Compound (SMILES): O=C(NCC(=O)N1CCCCC1)Nc1ccc2ccncc2c1
InChIKey: FBRUADXCCZXQEN-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using C-terminally biotinylated histone H4 as substrate in presence of [3H]S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 312.37, ALogP 2.37, HBA 3, HBD 2, PSA 74.33, QED 0.91
Compound (SMILES): CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4F)c4c(N)nccn34)C2)CCC1
InChIKey: RUMYVPRQDWQCDK-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC assessed as reduction in anti-IgM-induced MIP1beta
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 595.6, ALogP 5.68, HBA 7, HBD 2, PSA 118.51, QED 0.29
Compound (SMILES): COc1cccc(CCC[N+](C)(C)C)c1.[I-]
InChIKey: HYVCZQRSWHTQIS-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M1 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 208.32, ALogP 2.33, HBA 1, HBD 0, PSA 9.23, QED 0.67
Compound (SMILES): O=C(CCCCC1CCCCC1)NC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O
InChIKey: ZTMUKXWXXQKIQC-SRABZTEZSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: Non-competitive inhibition of recombinant human alpha GAL-A using varying levels of 4-methylumbelliferyl alpha-D-galactopyranoside substrate at pH 4.6 Lineweaver-burk plot analysis
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 328.45, ALogP 0.3, HBA 5, HBD 5, PSA 101.82, QED 0.41
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2Cl)c1)C(=O)O
InChIKey: VXJPDNYGDRRXHL-DEOSSOPVSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 607.98, ALogP 5.12, HBA 9, HBD 3, PSA 163.84, QED 0.11
Compound (SMILES): O=Cc1cccc(-c2cnc3ccc(F)nn23)c1
InChIKey: WSIMQBVAVXJVGA-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 241.22, ALogP 2.35, HBA 4, HBD 0, PSA 47.26, QED 0.65
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)c3cccnc3O)c2C(N)=O)C(C)(C)O1
InChIKey: QKGRDGWSCJNJTO-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells incubated for 10 mins in presence of forskolin measured for 7 secs by YFP halide assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 375.45, ALogP 2.79, HBA 6, HBD 3, PSA 114.54, QED 0.76
Compound (SMILES): O=C1OC2(CCN(c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)CC2)c2ncccc21
InChIKey: AHCMYYHZZIEMIL-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in yeast membrane fraction assessed as inhibition of triglyceride formation using diolein/oleoyl-CoA as substrate measured after 1 hr by 7-diethylamino-3-(4'-maleimidylphenyl)-4-methylcoumarin based fluorescence analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 431.88, ALogP 4.34, HBA 6, HBD 1, PSA 84, QED 0.48
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(N3CCC[C@H]3CO)c12
InChIKey: QHWSYXQIIKGPPQ-QMMMGPOBSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 258.28, ALogP 0.37, HBA 6, HBD 3, PSA 114.85, QED 0.72
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: AATVMVZMTDKRJI-HSALFYBXSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 439.54, ALogP 2.85, HBA 4, HBD 4, PSA 135.51, QED 0.35
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)on2)COc2ccc(NS(C)(=O)=O)cc21
InChIKey: PIWMULXWWGHQRV-SFHVURJKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIP1 (1 to 375 residues) expressed in baculovirus infected insect cells preincubated for 1 hr followed by ATP addition measured after 5 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 470.51, ALogP 1.79, HBA 7, HBD 2, PSA 130.84, QED 0.56
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(C(F)(F)F)cc2cc(-c3ccccc3)nn12
InChIKey: AWRHCSUWPCXAER-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as decrease in prostaglandin E2-induced increase in intracellular calcium level incubated for 90 mins measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 400.36, ALogP 4.27, HBA 5, HBD 1, PSA 72.42, QED 0.56
Compound (SMILES): C[C@H]1[C@H](NC(=O)OCCCCC2CCCCC2)C(=O)N1OC1CCCCC1
InChIKey: SIEWSAHKEYQEAD-LPHOPBHVSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human spleen NAAA expressed in HEK293 cells using PAMCA as substrate preincubated for 10 mins followed by substrate addition measured after 50 mins by fluorescence assay
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 380.53, ALogP 4.33, HBA 4, HBD 1, PSA 67.87, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1Cl)c1c(NC(=O)C(F)(F)F)sc2c1CCC2
InChIKey: OJWUCIBDMOEWTB-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells co-expressing iodide sensitive fluorescent protein YFP-H148Q/I152L/F46L assessed as reduction in ATP-induced Ca2+ activation-mediated chloride current by measuring decrease in iodide influx preincubated for 10 mins followed by ATP/iodide addition by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 388.8, ALogP 4.64, HBA 3, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): CCC(=O)N1CCC[C@@H](n2nc(-c3ccccc3)c3c(N)ncnc32)C1
InChIKey: DZJMKQGGNOPICT-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant GST-tagged EGFR L858R mutant expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 15 mins by HTRF assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 350.43, ALogP 2.65, HBA 6, HBD 1, PSA 89.93, QED 0.78
Compound (SMILES): CCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1c[nH]c2ccccc12
InChIKey: FBUMKRRRONRQCL-MHZLTWQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 mins by UV-Vis spectrophotometric method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 518.66, ALogP 4.03, HBA 5, HBD 3, PSA 103.53, QED 0.31
Compound (SMILES): FC(F)(F)c1ccc(-c2nc3ccc(OCCCN4CCCC4)cc3o2)cc1
InChIKey: NRRLLDFFSKLECL-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK293 cells assessed as inhibition of CpGB-induced NF-kappaB activation after 24 hrs by spectrophotometry based SEAP reporter gene assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 390.41, ALogP 5.38, HBA 4, HBD 0, PSA 38.5, QED 0.53
Compound (SMILES): COc1ccc2c(Cc3c[nH]c4cc(OC)ccc34)c[nH]c2c1
InChIKey: BAHFYOZZDVBNFX-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.37, ALogP 4.26, HBA 2, HBD 2, PSA 50.04, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(/C=C/c4cc(C)cc(C)c4)cc3)ncc2Cl)c1
InChIKey: LCOGDKCUNMDLPF-CMDGGOBGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wild type human EGFR (695 to end residues) using Poly (4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 497, ALogP 7.58, HBA 5, HBD 2, PSA 76.14, QED 0.19
Compound (SMILES): CC(C)c1cc2[nH]c(C(=O)O)cc2cc1F
InChIKey: IPRWKWXJWCFJDP-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full length recombinant human N-terminal His6/SUMO-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using 60 ug/ml single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 221.23, ALogP 3.13, HBA 1, HBD 2, PSA 53.09, QED 0.82
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3cnn(CC#Cc4cccc(OC(F)(F)F)c4)c3)[nH]c2c1=O
InChIKey: JLOSFYNSVFEIAD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine A2B receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 458.4, ALogP 2.64, HBA 7, HBD 2, PSA 110.59, QED 0.45
Compound (SMILES): N#Cc1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cc1
InChIKey: IOUYPIOSYKKFLZ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 323.36, ALogP 4.31, HBA 5, HBD 1, PSA 74.49, QED 0.61
Compound (SMILES): CN(C)c1ccc(NCc2ccc3ccc(N)nc3c2)cc1
InChIKey: UCJBEZKWHTZZPA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 292.39, ALogP 3.5, HBA 4, HBD 2, PSA 54.18, QED 0.77
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@@H]2c3cccc(N4CCNCC4=O)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1
InChIKey: LOKYTXSIFANPGO-IINUCZPTSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 645.05, ALogP 2.87, HBA 9, HBD 3, PSA 162.65, QED 0.26
Compound (SMILES): CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12
InChIKey: JKDGKIBAOAFRPJ-ZBINZKHDSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal His6-tagged human full length IRAK4 preincubated for 20 mins followed by biotinylated-AGAGRDKYKTLRQIR substrate addition in presence of ATP measured after 60 mins by DELFIA method
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 361.37, ALogP 1.58, HBA 5, HBD 2, PSA 103.54, QED 0.81
Compound (SMILES): Cc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2C(=O)OCc2ccccc2C(=O)O)cc1.Cl.Cl
InChIKey: KFRDIXRJXLINEQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 purified from Caco2 cells pre-incubated for 15 mins before Gly-Pro-pNA substrate addition and measured after 60 mins
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 446.55, ALogP 5.08, HBA 5, HBD 2, PSA 102.51, QED 0.47
Compound (SMILES): COc1ccc(Oc2ccc3c(c2)S(=O)(=O)NCN3C2CC2)cc1
InChIKey: ZIHSVEYTPNFEAT-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of GluA2 (Q) flop isoform (unknown origin) expressed in HEK293 cells assessed as potentiation of glutamate-evoked calcium flux by fluo-4/AM dye-based fluorescence assay
Measurement: EC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 346.41, ALogP 2.71, HBA 5, HBD 1, PSA 67.87, QED 0.92
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC)C(=O)NCC(N)=O
InChIKey: YNUWPTLFSONZGL-SIWYQVBTSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Displacement of [125I]-human ANP from human NPR-1 incubated for 2 hrs by top count method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1529.77
Compound (SMILES): Cc1cncc(-c2cc3c(-c4cccc(N5CCCNCC5)n4)nsc3cn2)n1
InChIKey: YXICKOJWVBGVKW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 403.52, ALogP 3.32, HBA 8, HBD 1, PSA 79.72, QED 0.56
Compound (SMILES): O=C(CCc1ccccc1B(O)O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1
InChIKey: HQGBVBNVYJPSRF-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human HSL expressed in baculovirus infected sf9 insect cells using PNPB as substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 422.21
Compound (SMILES): CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](F)(Cl)[C@@H]1O)Oc1ccccc1
InChIKey: XFOJNFIRBOHRKD-XCMZYABDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using ketoconazole as substrate
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 549.88, ALogP 1.83, HBA 10, HBD 3, PSA 158.18, QED 0.23
Compound (SMILES): COCCC(NC(=O)N1CC(=O)Nc2cccnc21)c1ccc(OC(F)(F)F)cc1
InChIKey: GXQFXGHCJRGWEZ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human full-length His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by scintillation counting
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 424.38, ALogP 3.23, HBA 5, HBD 2, PSA 92.79, QED 0.74
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C/CCCCCCCC
InChIKey: SNKAWJBJQDLSFF-DQPVQCHKSA-O
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 16040 nM (pChEMBL 4.795000076293945)
Descriptors: MW 787.14, ALogP 12.36, HBA 7, HBD 1, PSA 108.36, QED 0.02
Compound (SMILES): COc1cc(Br)c(/C=C2\CC(C)C/C(=C\c3nc(C)c(C)nc3C)C2=O)cc1OC
InChIKey: IZHPQHLLMBTVPM-VNIJRHKQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His6-tagged recombinant EGFR cytoplasmic domain (unknown origin) (645 to 1186 residues) expressed in baculovirus infected Sf-9 cells preincubated for 10 mins followed by ATP addition measured after 1 hr by DELFIA/Time-Resolved fluorometry
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 471.4, ALogP 5.65, HBA 5, HBD 0, PSA 61.31, QED 0.54
Compound (SMILES): O=[N+]([O-])c1ccc2nc3n(Cc4ccccc4)c4ccc(C(F)(F)F)cc4nc-3c2c1
InChIKey: QMOGRBOYUFCILX-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP H148Q mutant assessed as increase in forskolin-stimulated iodide influx measured after 10 mins by fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.37, ALogP 5.66, HBA 5, HBD 0, PSA 73.85, QED 0.28
Compound (SMILES): N#CCCSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: IZGLJWSFZFSIQD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 25 mins by HTFR assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 415.5, ALogP 6.03, HBA 5, HBD 2, PSA 77.39, QED 0.28
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(Oc2cnc(F)c(F)c2)cn2ncnc12
InChIKey: RRJSTOLWZPFHFR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.7 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 386.29, ALogP 2.98, HBA 7, HBD 1, PSA 94.3, QED 0.54
Compound (SMILES): O=c1c(-c2ccsc2)c[nH]c2c(-c3ccccn3)cnn12
InChIKey: AMPDVLJTHKQJOP-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]RO15-1788 from recombinant rat GABAalpha1 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 294.34, ALogP 2.81, HBA 5, HBD 1, PSA 63.05, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1
InChIKey: HMUQTPOZAOWEQH-RUDMXATFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1 preincubated for 10 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 314.2 nM (pChEMBL 6.5)
Descriptors: MW 370.35, ALogP 3, HBA 3, HBD 2, PSA 89.26, QED 0.81
Compound (SMILES): Cc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(OCCCCC(N)=O)cc23)cc1
InChIKey: GRKXAJYBSDKLNT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 purified from Caco2 cells pre-incubated for 15 mins before Gly-Pro-pNA substrate addition and measured after 60 mins
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 419.57, ALogP 4.9, HBA 4, HBD 2, PSA 91.23, QED 0.46
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)[C@@H]1CCCN1C(=O)c1ccc(S(N)(=O)=O)o1
InChIKey: CCQHGJSVFKEEKH-JMUQYBNMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 catalytic activity pre-incubated for 15 mins followed by 4-NPA substrate addition and measured every 12 to 15 secs for 5 mins by spectrophotometry
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 542.65, ALogP 3.71, HBA 7, HBD 2, PSA 140.14, QED 0.56
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)[C@@H](N(C)C)C1
InChIKey: FUKXWEHSTNDKRH-RSXGOPAZSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by assay explorer integrated LanthaScreen TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 503.69, ALogP 2.59, HBA 5, HBD 0, PSA 50.34, QED 0.58
Compound (SMILES): CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3cnc(C(C)C)n3C)c2c1N
InChIKey: ASBMONXKYLRPGI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 459.67, ALogP 5.43, HBA 8, HBD 1, PSA 92.68, QED 0.37